------- CaFeAsF.scf0 -------- --------- :ITE475:475. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39267E+00 :EFG001: EFG = 0.92396 *10**21 V / m**2 V20 TOT/SRF= 0.80018 -0.02311 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.46198 0.00000 0.00000 -0.46198 0.00000 0.00000 0.00000 -0.46198 0.00000 0.00000 -0.46198 0.00000 0.00000 0.00000 0.92396 0.00000 0.00000 0.92396 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17764E+00 :EFG002: EFG = -4.49455 *10**21 V / m**2 V20 TOT/SRF= -3.89239 -0.01368 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.24727 0.00000 0.00000 2.24727 0.00000 0.00000 0.00000 2.24727 0.00000 0.00000 2.24727 0.00000 0.00000 0.00000 -4.49455 0.00000 0.00000 -4.49455 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10531E+00 :EFG003: EFG = -0.03320 *10**21 V / m**2 V20 TOT/SRF= -0.02875 -0.01099 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.01660 0.00000 0.00000 0.01660 0.00000 0.00000 0.00000 0.01660 0.00000 0.00000 0.01660 0.00000 0.00000 0.00000 -0.03320 0.00000 0.00000 -0.03320 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51425E+00 :EFG004: EFG = 1.30158 *10**21 V / m**2 V20 TOT/SRF= 1.12720 -0.01519 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65079 0.00000 0.00000 -0.65079 0.00000 0.00000 0.00000 -0.65079 0.00000 0.00000 -0.65079 0.00000 0.00000 0.00000 1.30158 0.00000 0.00000 1.30158 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 789.513 0.000 0.000 789.513 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 99.920 0.000 0.000 -99.920 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4218451E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4218451E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3899612E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3899612E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312697E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312697E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104801E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104801E-01 :DEN : DENSITY INTEGRALS = -7306.477298 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51844 0.20483 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28697 -0.51844 -0.76853 v5,v5c,v5x -0.52004 0.20483 -0.72487 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14897 0.74872 -0.59974 v5,v5c,v5x 0.14897 0.74872 -0.59974 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4930 E(BOTTOM)= -3.530 E(TOP)= -3.456 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4912877 -3.4912877 -3.4849006 -3.4849006 -3.4818380 :EIG00006: -3.4804263 -2.5414488 -2.5387030 -2.1098851 -2.1097214 :EIG00011: -2.1089163 -2.1089158 -2.1085659 -2.1085659 -2.1084875 :EIG00016: -2.1084875 -2.1071053 -2.1070915 -1.3821293 -1.3257570 :EIG00021: -1.1458345 -1.1458345 -1.1417826 -1.1415230 -1.1415230 :EIG00026: -1.1167161 -0.4271953 -0.3423017 -0.0394886 -0.0394886 :EIG00031: -0.0339315 0.0031209 0.0696916 0.0696916 0.1104169 :EIG00036: 0.1567737 0.1956758 0.1956758 0.2382257 0.2828006 :EIG00041: 0.2828006 0.3500960 0.3760414 0.3983612 0.4222295 :EIG00046: 0.4222295 0.4443614 0.4998961 0.6152164 0.6152164 :EIG00051: 0.6699964 0.6775462 0.7192598 0.7198039 0.7792948 :EIG00056: 0.7975912 0.8167291 0.8668539 0.8668539 0.8748339 :EIG00061: 0.8778635 0.8778635 0.9235566 0.9292777 1.0159028 :EIG00066: 1.0246592 1.0246592 1.1678902 1.2417537 1.2549883 :EIG00071: 1.2549883 1.2789155 1.4460977 1.4485422 1.4513782 :EIG00076: 1.4513782 1.4624303 1.4624303 1.5028897 1.5633467 :EIG00081: 1.6046168 1.6794512 1.7255462 1.7284844 1.7284844 :EIG00086: 1.7944553 1.8118111 1.8118111 1.8270518 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181199 0.227174 2.00000000 :BAN00039: 39 0.206323 0.284177 2.00000000 :BAN00040: 40 0.227519 0.284967 2.00000000 :BAN00041: 41 0.262356 0.316819 2.00000000 :BAN00042: 42 0.284444 0.352646 2.00000000 :BAN00043: 43 0.288251 0.387711 2.00000000 :BAN00044: 44 0.291092 0.398368 2.00000000 :BAN00045: 45 0.347374 0.422716 1.91127172 :BAN00046: 46 0.347374 0.422716 1.87365710 :BAN00047: 47 0.377253 0.508811 0.11848332 :BAN00048: 48 0.377452 0.523188 0.09658787 :BAN00049: 49 0.469015 0.615216 0.00000000 :BAN00050: 50 0.469015 0.615216 0.00000000 :BAN00051: 51 0.658921 0.741058 0.00000000 :BAN00052: 52 0.675889 0.760189 0.00000000 :BAN00053: 53 0.716649 0.785607 0.00000000 Energy to separate low and high energystates: -0.11234 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89889 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49772 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.040420 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3936 6.4442 6.1675 0.0280 2.1301 4.3141 0.0000 1.2826 1.2429 1.2154 2.4266 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3909 6.0631 -3.4466 0.0732 -0.3786 0.0061 -0.6138 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3033 0.1671 0.3811 0.2020 6.0944 0.3323 0.0219 0.2488 :VZZ001: EFG INSIDE SPHERE 1 = 1.761612 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.796032 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1712 1.599010.0134 0.0102 0.5491 1.0499 0.0000 2.0027 2.0046 2.0026 4.0035 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0839 -0.3475 0.0107 -0.5227 9.9573 -2.1086 0.0003 -2.3627 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0873 0.1808 1.5883 0.2055 0.0561 0.3140 0.0099 0.3289 :VZZ002: EFG INSIDE SPHERE 2 = -4.232069 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.895453 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9891 5.7082 0.1859 0.0098 1.9025 3.8057 0.0000 0.0231 0.0331 0.0361 0.0936 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5352 5.6114 -1.1425 0.0056 -0.9326 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0373 0.0974 0.0968 0.0812 0.1803 0.1410 0.0090 0.0664 :VZZ003: EFG INSIDE SPHERE 3 = 0.015858 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.347496 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9556 5.3607 0.0214 0.0067 1.7762 3.5846 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3415 0.0406 -1.1519 0.0117 -1.2818 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0096 0.1471 5.3202 0.0073 0.0097 0.1480 0.0019 0.1074 :VZZ004: EFG INSIDE SPHERE 4 = 1.319401 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.893807165 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8182886581 = 26.1212632689 sum_i Sigma_oo(i)*n(i)/2= 81.5897018097 *n/2= 81.4562856621 :EORB -0.681773044374 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.387732692 Ry :2S 001: 2S -59.312326298 Ry :2PP001: 2P* -51.014543831 Ry :2P 001: 2P -50.097119883 Ry :3S 001: 3S -5.979381868 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 616.675 0.000 0.000 -616.675 :1S 002: 1S -860.211903354 Ry :2S 002: 2S -108.345079644 Ry :2PP002: 2P* -96.701527523 Ry :2P 002: 2P -94.014256984 Ry :3S 002: 3S -13.102511262 Ry :3PP002: 3P* -9.191488153 Ry :3P 002: 3P -8.822452079 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.763 0.000 0.000 97.763 :1S 003: 1S -289.310837812 Ry :2S 003: 2S -29.514870590 Ry :2PP003: 2P* -23.843517558 Ry :2P 003: 2P -23.572481820 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777515885 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.977845 0.000000 14883.149756 14889.127601 :RTO002: 2 39.018759 0.000000 34991.546529 35030.565289 :RTO003: 3 61.138808 0.000000 6037.074809 6098.213617 :RTO004: 4 23.388131 0.000000 439.213269 462.601400 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8411268 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0394872 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7951723 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8954530 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3474959 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8277765 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0586677 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878769 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928568 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467104 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0147761 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0067447 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0019963 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0006167 :DIS : CHARGE DISTANCE ( 0.0147761 for atom 1 spin 1) 0.0060335 :BIG check (qbig,qrms,qtot) 0.493D-02 0.579D-02 0.603D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95961 DISTAN 0.0024521 :CHARG: CLM CHARGE TOTAL 4.31732 DISTAN 0.0035562 :REDuction and DMIX in Broyd: 1.0880 0.2000 PRATT MIXING SCHEME WITH 0.025 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8282016 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0581882 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7880593 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929217 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467300 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.876310 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 172.838 0.000 0.000 172.838 partial forces :FOR003: 3.ATOM 2.157 0.000 0.000 -2.157 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 172.838 partial forces :FCA003: 3.ATOM 0.000 0.000 -2.157 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 172.838000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -2.157000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE476:476. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39223E+00 :EFG001: EFG = 0.94345 *10**21 V / m**2 V20 TOT/SRF= 0.81705 -0.02337 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.47172 0.00000 0.00000 -0.47172 0.00000 0.00000 0.00000 -0.47172 0.00000 0.00000 -0.47172 0.00000 0.00000 0.00000 0.94345 0.00000 0.00000 0.94345 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17754E+00 :EFG002: EFG = -4.48821 *10**21 V / m**2 V20 TOT/SRF= -3.88690 -0.01370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.24410 0.00000 0.00000 2.24410 0.00000 0.00000 0.00000 2.24410 0.00000 0.00000 2.24410 0.00000 0.00000 0.00000 -4.48821 0.00000 0.00000 -4.48821 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10554E+00 :EFG003: EFG = -0.03214 *10**21 V / m**2 V20 TOT/SRF= -0.02783 -0.01083 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.01607 0.00000 0.00000 0.01607 0.00000 0.00000 0.00000 0.01607 0.00000 0.00000 0.01607 0.00000 0.00000 0.00000 -0.03214 0.00000 0.00000 -0.03214 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51455E+00 :EFG004: EFG = 1.30156 *10**21 V / m**2 V20 TOT/SRF= 1.12719 -0.01517 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65078 0.00000 0.00000 -0.65078 0.00000 0.00000 0.00000 -0.65078 0.00000 0.00000 -0.65078 0.00000 0.00000 0.00000 1.30156 0.00000 0.00000 1.30156 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 796.482 0.000 0.000 796.482 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 101.260 0.000 0.000 -101.260 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4217499E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4217499E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898819E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898819E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312682E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312682E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104855E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104855E-01 :DEN : DENSITY INTEGRALS = -7306.457157 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51902 0.20513 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28754 -0.51902 -0.76851 v5,v5c,v5x -0.51974 0.20513 -0.72487 :VZERY:v0,v0c,v0x -0.71389 0.00000 -0.71389 v5,v5c,v5x -0.71389 0.00000 -0.71389 :VZERX:v0,v0c,v0x 0.14898 0.74873 -0.59975 v5,v5c,v5x 0.14898 0.74873 -0.59975 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4935 E(BOTTOM)= -3.531 E(TOP)= -3.456 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5965 E(BOTTOM)= -2.924 E(TOP)= -2.269 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4919508 -3.4919508 -3.4855648 -3.4855648 -3.4825766 :EIG00006: -3.4811653 -2.5411965 -2.5384514 -2.1098995 -2.1097359 :EIG00011: -2.1089303 -2.1089299 -2.1085815 -2.1085815 -2.1085030 :EIG00016: -2.1085030 -2.1071207 -2.1071070 -1.3818284 -1.3254475 :EIG00021: -1.1455792 -1.1455792 -1.1415505 -1.1412677 -1.1412677 :EIG00026: -1.1164762 -0.4273994 -0.3424141 -0.0391861 -0.0391861 :EIG00031: -0.0336895 0.0034203 0.0699962 0.0699962 0.1101839 :EIG00036: 0.1564188 0.1952278 0.1952278 0.2376303 0.2824354 :EIG00041: 0.2824354 0.3495102 0.3756192 0.3977297 0.4217466 :EIG00046: 0.4217466 0.4437242 0.4998508 0.6149798 0.6149798 :EIG00051: 0.6699542 0.6775949 0.7190016 0.7198893 0.7795392 :EIG00056: 0.7977602 0.8169669 0.8669619 0.8669619 0.8749576 :EIG00061: 0.8780194 0.8780194 0.9236441 0.9290638 1.0158948 :EIG00066: 1.0246041 1.0246041 1.1678449 1.2416868 1.2549738 :EIG00071: 1.2549738 1.2790953 1.4458878 1.4484148 1.4512103 :EIG00076: 1.4512103 1.4624899 1.4624899 1.5028981 1.5632136 :EIG00081: 1.6046428 1.6794918 1.7254704 1.7284589 1.7284589 :EIG00086: 1.7947090 1.8117759 1.8117759 1.8269431 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180915 0.226968 2.00000000 :BAN00039: 39 0.205914 0.283733 2.00000000 :BAN00040: 40 0.227067 0.284636 2.00000000 :BAN00041: 41 0.261771 0.316216 2.00000000 :BAN00042: 42 0.283899 0.352035 2.00000000 :BAN00043: 43 0.287758 0.387327 2.00000000 :BAN00044: 44 0.290916 0.397737 2.00000000 :BAN00045: 45 0.346792 0.422235 1.91128191 :BAN00046: 46 0.346792 0.422235 1.87415666 :BAN00047: 47 0.376598 0.508506 0.11837330 :BAN00048: 48 0.376796 0.522898 0.09618812 :BAN00049: 49 0.468435 0.614980 0.00000000 :BAN00050: 50 0.468435 0.614980 0.00000000 :BAN00051: 51 0.659046 0.741018 0.00000000 :BAN00052: 52 0.675947 0.760253 0.00000000 :BAN00053: 53 0.716533 0.785663 0.00000000 Energy to separate low and high energystates: -0.11205 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89838 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49723 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.044578 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3937 6.4442 6.1715 0.0280 2.1300 4.3142 0.0000 1.2834 1.2435 1.2156 2.4289 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0904 -0.3911 6.0632 -3.4472 0.0733 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3033 0.1668 0.3810 0.2017 6.0982 0.3317 0.0219 0.2484 :VZZ001: EFG INSIDE SPHERE 1 = 1.734934 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.794900 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1712 1.597910.0133 0.0102 0.5487 1.0493 0.0000 2.0027 2.0046 2.0026 4.0035 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0837 -0.3477 0.0107 -0.5221 9.9573 -2.1086 0.0003 -2.3618 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0875 0.1806 1.5872 0.2052 0.0561 0.3134 0.0099 0.3283 :VZZ002: EFG INSIDE SPHERE 2 = -4.209081 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.895025 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9891 5.7081 0.1856 0.0098 1.9025 3.8057 0.0000 0.0230 0.0330 0.0360 0.0935 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5349 5.6114 -1.1423 0.0056 -0.9329 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0373 0.0973 0.0968 0.0811 0.1800 0.1407 0.0090 0.0665 :VZZ003: EFG INSIDE SPHERE 3 = 0.017569 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.347272 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9556 5.3606 0.0214 0.0067 1.7761 3.5845 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3412 0.0406 -1.1521 0.0117 -1.2816 0.0048 -1.3076 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1467 5.3200 0.0076 0.0097 0.1477 0.0019 0.1073 :VZZ004: EFG INSIDE SPHERE 4 = 1.324349 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.904747771 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8182886581 = 26.1212632689 sum_i Sigma_oo(i)*n(i)/2= 81.5897018097 *n/2= 81.4562856621 :EORB -0.681773044374 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.388427915 Ry :2S 001: 2S -59.313050659 Ry :2PP001: 2P* -51.015265012 Ry :2P 001: 2P -50.097841332 Ry :3S 001: 3S -5.980078942 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 620.475 0.000 0.000 -620.475 :1S 002: 1S -860.211879128 Ry :2S 002: 2S -108.345069112 Ry :2PP002: 2P* -96.701514923 Ry :2P 002: 2P -94.014244661 Ry :3S 002: 3S -13.102521510 Ry :3PP002: 3P* -9.191498916 Ry :3P 002: 3P -8.822463346 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 98.430 0.000 0.000 98.430 :1S 003: 1S -289.310557654 Ry :2S 003: 2S -29.514595562 Ry :2PP003: 2P* -23.843241826 Ry :2P 003: 2P -23.572206139 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777188451 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.980461 0.000000 14883.150449 14889.130910 :RTO002: 2 39.018512 0.000000 34991.545599 35030.564111 :RTO003: 3 61.137956 0.000000 6037.074659 6098.212615 :RTO004: 4 23.387746 0.000000 439.213244 462.600991 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8363782 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0436449 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7940405 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8950250 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3472723 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8282016 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0581882 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7880593 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929217 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467300 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0125996 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0055367 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0016229 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0004574 :DIS : CHARGE DISTANCE ( 0.0125996 for atom 1 spin 1) 0.0050541 :BIG check (qbig,qrms,qtot) 0.420D-02 0.490D-02 0.505D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95935 DISTAN 0.0022264 :CHARG: CLM CHARGE TOTAL 4.31731 DISTAN 0.0031351 :REDuction and DMIX in Broyd: 1.0899 0.2000 :INFO : Dynamic rescale 0.403D+01 :INFO : Number of Memory Steps 1 Skipping 0 :INFO : Reduction 0.8949 Expected 1.0000 Next 0.9277 All 0.8831 :INFO : Bounds 0.283D-01 0.200D+00 0.108D+00 0.283D-01 :DIRM : MEMORY 1/8 RESCALE 4.031 RED 0.895 PRED 1.000 NEXT 0.928 :INFO : DMIXM and Projections 0.283D-01 0.928D+00 :DIRP : |BROYD|= 0.204D-02 |PRATT|= 0.936D-03 ANGLE= 0.3 DEGREES :DIRB : |BROYD|= 0.836D-02 |PRATT|= 0.384D-02 ANGLE= 1.1 DEGREES MSEC1 MIXING SCHEME WITH 0.028 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8289135 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0573055 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7884250 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8930501 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467626 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.877280 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 176.007 0.000 0.000 176.007 partial forces :FOR003: 3.ATOM 2.830 0.000 0.000 -2.830 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 176.007 partial forces :FCA003: 3.ATOM 0.000 0.000 -2.830 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 176.007000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -2.830000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE477:477. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39137E+00 :EFG001: EFG = 0.98894 *10**21 V / m**2 V20 TOT/SRF= 0.85645 -0.02385 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49447 0.00000 0.00000 -0.49447 0.00000 0.00000 0.00000 -0.49447 0.00000 0.00000 -0.49447 0.00000 0.00000 0.00000 0.98894 0.00000 0.00000 0.98894 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17737E+00 :EFG002: EFG = -4.47132 *10**21 V / m**2 V20 TOT/SRF= -3.87228 -0.01370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.23566 0.00000 0.00000 2.23566 0.00000 0.00000 0.00000 2.23566 0.00000 0.00000 2.23566 0.00000 0.00000 0.00000 -4.47132 0.00000 0.00000 -4.47132 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10597E+00 :EFG003: EFG = -0.02954 *10**21 V / m**2 V20 TOT/SRF= -0.02558 -0.01050 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.01477 0.00000 0.00000 0.01477 0.00000 0.00000 0.00000 0.01477 0.00000 0.00000 0.01477 0.00000 0.00000 0.00000 -0.02954 0.00000 0.00000 -0.02954 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51510E+00 :EFG004: EFG = 1.30182 *10**21 V / m**2 V20 TOT/SRF= 1.12741 -0.01514 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65091 0.00000 0.00000 -0.65091 0.00000 0.00000 0.00000 -0.65091 0.00000 0.00000 -0.65091 0.00000 0.00000 0.00000 1.30182 0.00000 0.00000 1.30182 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 809.865 0.000 0.000 809.865 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 103.687 0.000 0.000 -103.687 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4214923E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4214923E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897366E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897366E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312649E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312649E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104997E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104997E-01 :DEN : DENSITY INTEGRALS = -7306.429602 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.52011 0.20571 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28858 -0.52011 -0.76847 v5,v5c,v5x -0.51916 0.20571 -0.72487 :VZERY:v0,v0c,v0x -0.71390 0.00000 -0.71390 v5,v5c,v5x -0.71390 0.00000 -0.71390 :VZERX:v0,v0c,v0x 0.14899 0.74875 -0.59977 v5,v5c,v5x 0.14899 0.74875 -0.59977 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4945 E(BOTTOM)= -3.532 E(TOP)= -3.457 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5960 E(BOTTOM)= -2.923 E(TOP)= -2.269 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4930449 -3.4930449 -3.4866597 -3.4866597 -3.4838540 :EIG00006: -3.4824433 -2.5407135 -2.5379697 -2.1099204 -2.1097568 :EIG00011: -2.1089504 -2.1089500 -2.1086061 -2.1086061 -2.1085275 :EIG00016: -2.1085275 -2.1071459 -2.1071321 -1.3812597 -1.3248629 :EIG00021: -1.1450896 -1.1450896 -1.1411086 -1.1407778 -1.1407778 :EIG00026: -1.1160202 -0.4277859 -0.3426240 -0.0386146 -0.0386146 :EIG00031: -0.0332298 0.0039870 0.0705715 0.0705715 0.1097622 :EIG00036: 0.1557997 0.1944358 0.1944358 0.2366123 0.2817822 :EIG00041: 0.2817822 0.3484855 0.3748907 0.3966727 0.4209043 :EIG00046: 0.4209043 0.4426658 0.4997813 0.6145823 0.6145823 :EIG00051: 0.6698723 0.6777037 0.7185634 0.7200535 0.7800077 :EIG00056: 0.7980860 0.8174230 0.8671704 0.8671704 0.8751960 :EIG00061: 0.8783185 0.8783185 0.9238157 0.9286790 1.0158847 :EIG00066: 1.0245085 1.0245085 1.1677742 1.2415695 1.2549516 :EIG00071: 1.2549516 1.2794388 1.4455158 1.4481711 1.4509046 :EIG00076: 1.4509046 1.4626101 1.4626101 1.5029246 1.5629672 :EIG00081: 1.6046911 1.6795758 1.7253294 1.7284141 1.7284141 :EIG00086: 1.7951922 1.8117175 1.8117175 1.8267403 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180396 0.226599 2.00000000 :BAN00039: 39 0.205191 0.282942 2.00000000 :BAN00040: 40 0.226272 0.283862 2.00000000 :BAN00041: 41 0.260913 0.315182 2.00000000 :BAN00042: 42 0.282944 0.350968 2.00000000 :BAN00043: 43 0.286900 0.386666 2.00000000 :BAN00044: 44 0.290606 0.396680 2.00000000 :BAN00045: 45 0.345792 0.421396 1.91137267 :BAN00046: 46 0.345792 0.421396 1.87498924 :BAN00047: 47 0.375467 0.507989 0.11816017 :BAN00048: 48 0.375665 0.522404 0.09547792 :BAN00049: 49 0.467452 0.614582 0.00000000 :BAN00050: 50 0.467452 0.614582 0.00000000 :BAN00051: 51 0.659286 0.740960 0.00000000 :BAN00052: 52 0.676072 0.760378 0.00000000 :BAN00053: 53 0.716313 0.785779 0.00000000 Energy to separate low and high energystates: -0.11150 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89750 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49637 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.051664 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3940 6.4443 6.1782 0.0280 2.1299 4.3143 0.0000 1.2849 1.2445 1.2159 2.4329 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0905 -0.3914 6.0633 -3.4483 0.0735 -0.3789 0.0061 -0.6141 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3035 0.1663 0.3810 0.2010 6.1048 0.3307 0.0219 0.2478 :VZZ001: EFG INSIDE SPHERE 1 = 1.674517 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.792965 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1712 1.596010.0133 0.0102 0.5479 1.0482 0.0000 2.0026 2.0046 2.0026 4.0035 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0834 -0.3480 0.0108 -0.5208 9.9573 -2.1086 0.0003 -2.3600 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0878 0.1802 1.5852 0.2046 0.0560 0.3123 0.0099 0.3274 :VZZ002: EFG INSIDE SPHERE 2 = -4.169903 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.894266 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7080 0.1850 0.0098 1.9024 3.8056 0.0000 0.0228 0.0328 0.0360 0.0933 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5344 5.6113 -1.1418 0.0056 -0.9335 0.0009 -1.1967 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0372 0.0972 0.0967 0.0812 0.1794 0.1400 0.0090 0.0666 :VZZ003: EFG INSIDE SPHERE 3 = 0.020781 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346873 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9556 5.3602 0.0214 0.0067 1.7759 3.5844 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3406 0.0405 -1.1524 0.0117 -1.2811 0.0048 -1.3071 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1460 5.3197 0.0081 0.0097 0.1471 0.0019 0.1070 :VZZ004: EFG INSIDE SPHERE 4 = 1.333038 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.921940430 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8182886581 = 26.1212632689 sum_i Sigma_oo(i)*n(i)/2= 81.5897018097 *n/2= 81.4562856621 :EORB -0.681773044374 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.389402627 Ry :2S 001: 2S -59.314119000 Ry :2PP001: 2P* -51.016320310 Ry :2P 001: 2P -50.098897796 Ry :3S 001: 3S -5.981241661 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 627.773 0.000 0.000 -627.773 :1S 002: 1S -860.211828008 Ry :2S 002: 2S -108.345044902 Ry :2PP002: 2P* -96.701486738 Ry :2P 002: 2P -94.014217008 Ry :3S 002: 3S -13.102535269 Ry :3PP002: 3P* -9.191513668 Ry :3P 002: 3P -8.822479036 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 99.620 0.000 0.000 99.620 :1S 003: 1S -289.310021496 Ry :2S 003: 2S -29.514068741 Ry :2PP003: 2P* -23.842713708 Ry :2P 003: 2P -23.571678116 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.776569197 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.985514 0.000000 14883.148517 14889.134032 :RTO002: 2 39.018101 0.000000 34991.543795 35030.561895 :RTO003: 3 61.135904 0.000000 6037.074344 6098.210248 :RTO004: 4 23.387059 0.000000 439.213193 462.600252 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8283938 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0507313 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7921055 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8942654 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3468727 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8289135 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0573055 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7884250 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8930501 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467626 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0102365 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0034356 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0009555 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0002545 :DIS : CHARGE DISTANCE ( 0.0102365 for atom 1 spin 1) 0.0037205 :BIG check (qbig,qrms,qtot) 0.341D-02 0.383D-02 0.372D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95872 DISTAN 0.0018283 :CHARG: CLM CHARGE TOTAL 4.31730 DISTAN 0.0028181 :REDuction and DMIX in Broyd: 1.0924 0.2000 :INFO : Dynamic rescale 0.408D+01 :INFO : Number of Memory Steps 2 Skipping 0 :INFO : Reduction 0.8609 Expected 0.9277 Next 0.5793 All 0.8944 :INFO : Bounds 0.317D-01 0.200D+00 0.173D+00 0.317D-01 :DIRM : MEMORY 2/8 RESCALE 4.081 RED 0.861 PRED 0.928 NEXT 0.579 :INFO : DMIXM and Projections 0.317D-01 0.579D+00 :DIRP : |BROYD|= 0.686D-02 |PRATT|= 0.871D-03 ANGLE= 3.5 DEGREES :DIRB : |BROYD|= 0.323D-01 |PRATT|= 0.384D-02 ANGLE= 7.9 DEGREES MSEC1 MIXING SCHEME WITH 0.032 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8291048 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0561567 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7892275 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8933045 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467590 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.878952 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 182.092 0.000 0.000 182.092 partial forces :FOR003: 3.ATOM 4.067 0.000 0.000 -4.067 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 182.092 partial forces :FCA003: 3.ATOM 0.000 0.000 -4.067 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 182.092000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -4.067000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE478:478. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.38985E+00 :EFG001: EFG = 1.14836 *10**21 V / m**2 V20 TOT/SRF= 0.99451 -0.02452 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.57418 0.00000 0.00000 -0.57418 0.00000 0.00000 0.00000 -0.57418 0.00000 0.00000 -0.57418 0.00000 0.00000 0.00000 1.14836 0.00000 0.00000 1.14836 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17710E+00 :EFG002: EFG = -4.39202 *10**21 V / m**2 V20 TOT/SRF= -3.80360 -0.01348 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19601 0.00000 0.00000 2.19601 0.00000 0.00000 0.00000 2.19601 0.00000 0.00000 2.19601 0.00000 0.00000 0.00000 -4.39202 0.00000 0.00000 -4.39202 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10666E+00 :EFG003: EFG = -0.01885 *10**21 V / m**2 V20 TOT/SRF= -0.01632 -0.00971 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00942 0.00000 0.00000 0.00942 0.00000 0.00000 0.00000 0.00942 0.00000 0.00000 0.00942 0.00000 0.00000 0.00000 -0.01885 0.00000 0.00000 -0.01885 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51594E+00 :EFG004: EFG = 1.30541 *10**21 V / m**2 V20 TOT/SRF= 1.13052 -0.01524 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65271 0.00000 0.00000 -0.65271 0.00000 0.00000 0.00000 -0.65271 0.00000 0.00000 -0.65271 0.00000 0.00000 0.00000 1.30541 0.00000 0.00000 1.30541 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 831.739 0.000 0.000 831.739 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 106.008 0.000 0.000 -106.008 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4202424E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4202424E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3895549E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3895549E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312583E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312583E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105683E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105683E-01 :DEN : DENSITY INTEGRALS = -7306.492817 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.52153 0.20651 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28987 -0.52153 -0.76834 v5,v5c,v5x -0.51833 0.20651 -0.72485 :VZERY:v0,v0c,v0x -0.71389 0.00000 -0.71389 v5,v5c,v5x -0.71389 0.00000 -0.71389 :VZERX:v0,v0c,v0x 0.14898 0.74876 -0.59978 v5,v5c,v5x 0.14898 0.74876 -0.59978 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4955 E(BOTTOM)= -3.533 E(TOP)= -3.458 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.248 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5955 E(BOTTOM)= -2.923 E(TOP)= -2.268 LOCAL ORBITAL :E1_0003: E( 1)= -1.1910 E(BOTTOM)= -1.670 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3900 E(BOTTOM)= -1.648 E(TOP)= -1.132 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4931243 -3.4931243 -3.4867309 -3.4867309 -3.4846457 :EIG00006: -3.4832340 -2.5399224 -2.5371801 -2.1098599 -2.1096962 :EIG00011: -2.1088891 -2.1088887 -2.1085699 -2.1085699 -2.1084913 :EIG00016: -2.1084913 -2.1071177 -2.1071039 -1.3804110 -1.3239954 :EIG00021: -1.1442773 -1.1442773 -1.1404112 -1.1399645 -1.1399645 :EIG00026: -1.1153061 -0.4283651 -0.3429012 -0.0377652 -0.0377652 :EIG00031: -0.0325149 0.0048444 0.0714255 0.0714255 0.1093195 :EIG00036: 0.1553758 0.1937802 0.1937802 0.2361377 0.2811797 :EIG00041: 0.2811797 0.3477387 0.3744525 0.3964271 0.4203043 :EIG00046: 0.4203043 0.4425133 0.4998373 0.6144706 0.6144706 :EIG00051: 0.6697380 0.6780391 0.7184022 0.7203372 0.7807817 :EIG00056: 0.7986432 0.8181812 0.8675349 0.8675349 0.8755990 :EIG00061: 0.8788174 0.8788174 0.9241248 0.9282766 1.0159152 :EIG00066: 1.0244505 1.0244505 1.1678140 1.2414848 1.2549770 :EIG00071: 1.2549770 1.2799928 1.4452106 1.4477826 1.4505539 :EIG00076: 1.4505539 1.4628666 1.4628666 1.5030698 1.5626503 :EIG00081: 1.6047514 1.6797736 1.7251333 1.7283816 1.7283816 :EIG00086: 1.7959536 1.8117099 1.8117099 1.8264563 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.179807 0.226276 2.00000000 :BAN00039: 39 0.204596 0.282383 2.00000000 :BAN00040: 40 0.225672 0.283180 2.00000000 :BAN00041: 41 0.260375 0.314664 2.00000000 :BAN00042: 42 0.282233 0.350222 2.00000000 :BAN00043: 43 0.286055 0.386283 2.00000000 :BAN00044: 44 0.290200 0.396434 2.00000000 :BAN00045: 45 0.345175 0.420795 1.91202395 :BAN00046: 46 0.345175 0.420795 1.87537980 :BAN00047: 47 0.374810 0.507777 0.11780033 :BAN00048: 48 0.375008 0.522195 0.09479591 :BAN00049: 49 0.467079 0.614471 0.00000000 :BAN00050: 50 0.467079 0.614471 0.00000000 :BAN00051: 51 0.659696 0.741073 0.00000000 :BAN00052: 52 0.676417 0.760634 0.00000000 :BAN00053: 53 0.715988 0.786071 0.00000000 Energy to separate low and high energystates: -0.11069 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89703 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49597 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.054931 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3945 6.4449 6.1804 0.0280 2.1300 4.3148 0.0000 1.2866 1.2434 1.2143 2.4361 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0908 -0.3919 6.0635 -3.4485 0.0737 -0.3792 0.0061 -0.6144 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3037 0.1659 0.3814 0.2005 6.1067 0.3301 0.0219 0.2474 :VZZ001: EFG INSIDE SPHERE 1 = 1.472976 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.792043 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1712 1.595010.0134 0.0102 0.5475 1.0475 0.0000 2.0026 2.0046 2.0026 4.0036 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0828 -0.3484 0.0110 -0.5190 9.9573 -2.1086 0.0003 -2.3572 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0884 0.1797 1.5840 0.2042 0.0561 0.3114 0.0099 0.3269 :VZZ002: EFG INSIDE SPHERE 2 = -4.156656 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.893553 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1844 0.0098 1.9024 3.8055 0.0000 0.0227 0.0326 0.0359 0.0931 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5337 5.6113 -1.1410 0.0056 -0.9343 0.0009 -1.1962 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0372 0.0972 0.0967 0.0815 0.1789 0.1397 0.0090 0.0671 :VZZ003: EFG INSIDE SPHERE 3 = 0.025520 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346493 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3599 0.0213 0.0067 1.7757 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3397 0.0405 -1.1528 0.0117 -1.2805 0.0048 -1.3064 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1456 5.3195 0.0089 0.0096 0.1469 0.0019 0.1070 :VZZ004: EFG INSIDE SPHERE 4 = 1.339947 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.913135968 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8182886581 = 26.1212632689 sum_i Sigma_oo(i)*n(i)/2= 81.5897018097 *n/2= 81.4562856621 :EORB -0.681773044374 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.387530673 Ry :2S 001: 2S -59.312765018 Ry :2PP001: 2P* -51.014877567 Ry :2P 001: 2P -50.097463321 Ry :3S 001: 3S -5.981479016 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 639.687 0.000 0.000 -639.687 :1S 002: 1S -860.211670588 Ry :2S 002: 2S -108.344939735 Ry :2PP002: 2P* -96.701374792 Ry :2P 002: 2P -94.014105974 Ry :3S 002: 3S -13.102472931 Ry :3PP002: 3P* -9.191453076 Ry :3P 002: 3P -8.822419680 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 100.555 0.000 0.000 100.555 :1S 003: 1S -289.309151615 Ry :2S 003: 2S -29.513206462 Ry :2PP003: 2P* -23.841850119 Ry :2P 003: 2P -23.570814636 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.775638081 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.994380 0.000000 14883.113364 14889.107743 :RTO002: 2 39.017422 0.000000 34991.540552 35030.557973 :RTO003: 3 61.133103 0.000000 6037.073570 6098.206672 :RTO004: 4 23.386358 0.000000 439.213061 462.599419 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8258901 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0539968 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7911828 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8935531 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3464933 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8291048 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0561567 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7892275 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8933045 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467590 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0042505 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0019090 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002972 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0003523 :DIS : CHARGE DISTANCE ( 0.0042505 for atom 1 spin 1) 0.0017022 :BIG check (qbig,qrms,qtot) 0.142D-02 0.166D-02 0.170D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95643 DISTAN 0.0011580 :CHARG: CLM CHARGE TOTAL 4.31725 DISTAN 0.0016043 :REDuction and DMIX in Broyd: 1.0966 0.2000 :INFO : Dynamic rescale 0.405D+01 :INFO : Number of Memory Steps 3 Skipping 0 :INFO : Reduction 0.6022 Expected 0.5793 Next 0.5819 All 0.5727 :INFO : Bounds 0.553D-01 0.200D+00 0.172D+00 0.553D-01 :DIRM : MEMORY 3/8 RESCALE 4.052 RED 0.602 PRED 0.579 NEXT 0.582 :INFO : DMIXM and Projections 0.553D-01 0.582D+00 :DIRP : |BROYD|= 0.693D-02 |PRATT|= 0.956D-03 ANGLE= 10.1 DEGREES :DIRB : |BROYD|= 0.319D-01 |PRATT|= 0.384D-02 ANGLE= 13.8 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8291578 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0551797 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7900119 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8935095 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467200 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.879794 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 192.052 0.000 0.000 192.052 partial forces :FOR003: 3.ATOM 5.453 0.000 0.000 -5.453 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 192.052 partial forces :FCA003: 3.ATOM 0.000 0.000 -5.453 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 192.052000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -5.453000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE479:479. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.38866E+00 :EFG001: EFG = 1.29760 *10**21 V / m**2 V20 TOT/SRF= 1.12375 -0.02498 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.64880 0.00000 0.00000 -0.64880 0.00000 0.00000 0.00000 -0.64880 0.00000 0.00000 -0.64880 0.00000 0.00000 0.00000 1.29760 0.00000 0.00000 1.29760 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17697E+00 :EFG002: EFG = -4.30658 *10**21 V / m**2 V20 TOT/SRF= -3.72961 -0.01318 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.15329 0.00000 0.00000 2.15329 0.00000 0.00000 0.00000 2.15329 0.00000 0.00000 2.15329 0.00000 0.00000 0.00000 -4.30658 0.00000 0.00000 -4.30658 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10719E+00 :EFG003: EFG = -0.00714 *10**21 V / m**2 V20 TOT/SRF= -0.00618 -0.00901 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00357 0.00000 0.00000 0.00357 0.00000 0.00000 0.00000 0.00357 0.00000 0.00000 0.00357 0.00000 0.00000 0.00000 -0.00714 0.00000 0.00000 -0.00714 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51652E+00 :EFG004: EFG = 1.30979 *10**21 V / m**2 V20 TOT/SRF= 1.13431 -0.01541 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65490 0.00000 0.00000 -0.65490 0.00000 0.00000 0.00000 -0.65490 0.00000 0.00000 -0.65490 0.00000 0.00000 0.00000 1.30979 0.00000 0.00000 1.30979 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 846.771 0.000 0.000 846.771 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 106.521 0.000 0.000 -106.521 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4188165E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4188165E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3894042E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3894042E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312545E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312545E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1106516E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1106516E-01 :DEN : DENSITY INTEGRALS = -7306.563870 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.52255 0.20704 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.29078 -0.52255 -0.76823 v5,v5c,v5x -0.51779 0.20704 -0.72483 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14898 0.74877 -0.59979 v5,v5c,v5x 0.14898 0.74877 -0.59979 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4955 E(BOTTOM)= -3.533 E(TOP)= -3.458 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.248 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5950 E(BOTTOM)= -2.922 E(TOP)= -2.268 LOCAL ORBITAL :E1_0003: E( 1)= -1.1900 E(BOTTOM)= -1.670 E(TOP)= -0.710 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3900 E(BOTTOM)= -1.648 E(TOP)= -1.132 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4928787 -3.4928787 -3.4864782 -3.4864782 -3.4851046 :EIG00006: -3.4836920 -2.5393285 -2.5365871 -2.1096997 -2.1095359 :EIG00011: -2.1087282 -2.1087278 -2.1084380 -2.1084380 -2.1083594 :EIG00016: -2.1083594 -2.1069952 -2.1069814 -1.3798218 -1.3233967 :EIG00021: -1.1436627 -1.1436627 -1.1398979 -1.1393485 -1.1393485 :EIG00026: -1.1147850 -0.4287567 -0.3430532 -0.0371784 -0.0371784 :EIG00031: -0.0320084 0.0054469 0.0720146 0.0720146 0.1090292 :EIG00036: 0.1551678 0.1933877 0.1933877 0.2359982 0.2808153 :EIG00041: 0.2808153 0.3472843 0.3742161 0.3965112 0.4199696 :EIG00046: 0.4199696 0.4426921 0.4999191 0.6144940 0.6144940 :EIG00051: 0.6696513 0.6783183 0.7183970 0.7205605 0.7813671 :EIG00056: 0.7990662 0.8187597 0.8678123 0.8678123 0.8759070 :EIG00061: 0.8791973 0.8791973 0.9243519 0.9280020 1.0159469 :EIG00066: 1.0244386 1.0244386 1.1678724 1.2414525 1.2550137 :EIG00071: 1.2550137 1.2804045 1.4450623 1.4475205 1.4503144 :EIG00076: 1.4503144 1.4630748 1.4630748 1.5032024 1.5624239 :EIG00081: 1.6047832 1.6799338 1.7249991 1.7283722 1.7283722 :EIG00086: 1.7964935 1.8117346 1.8117346 1.8262559 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.179427 0.226109 2.00000000 :BAN00039: 39 0.204246 0.282050 2.00000000 :BAN00040: 40 0.225345 0.282710 2.00000000 :BAN00041: 41 0.260091 0.314471 2.00000000 :BAN00042: 42 0.281829 0.349783 2.00000000 :BAN00043: 43 0.285685 0.386082 2.00000000 :BAN00044: 44 0.289943 0.396519 2.00000000 :BAN00045: 45 0.344845 0.420460 1.91262719 :BAN00046: 46 0.344845 0.420460 1.87553726 :BAN00047: 47 0.374481 0.507726 0.11753844 :BAN00048: 48 0.374679 0.522145 0.09429711 :BAN00049: 49 0.467002 0.614494 0.00000000 :BAN00050: 50 0.467002 0.614494 0.00000000 :BAN00051: 51 0.660018 0.741197 0.00000000 :BAN00052: 52 0.676701 0.760842 0.00000000 :BAN00053: 53 0.715768 0.786310 0.00000000 Energy to separate low and high energystates: -0.11013 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89684 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49582 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.056317 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3949 6.4454 6.1808 0.0280 2.1301 4.3153 0.0000 1.2880 1.2419 1.2126 2.4383 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0910 -0.3922 6.0636 -3.4484 0.0738 -0.3794 0.0061 -0.6146 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3039 0.1656 0.3818 0.2003 6.1070 0.3299 0.0219 0.2473 :VZZ001: EFG INSIDE SPHERE 1 = 1.278013 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.791511 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1712 1.594410.0135 0.0102 0.5473 1.0471 0.0000 2.0026 2.0046 2.0026 4.0036 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0824 -0.3486 0.0111 -0.5176 9.9573 -2.1084 0.0003 -2.3547 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0888 0.1795 1.5832 0.2040 0.0562 0.3109 0.0099 0.3266 :VZZ002: EFG INSIDE SPHERE 2 = -4.156617 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.893091 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7078 0.1841 0.0098 1.9024 3.8055 0.0000 0.0227 0.0325 0.0359 0.0930 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5331 5.6112 -1.1404 0.0056 -0.9349 0.0009 -1.1960 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0974 0.0966 0.0817 0.1785 0.1396 0.0090 0.0674 :VZZ003: EFG INSIDE SPHERE 3 = 0.029264 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346277 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3598 0.0213 0.0067 1.7757 3.5841 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3391 0.0404 -1.1530 0.0117 -1.2800 0.0048 -1.3059 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1455 5.3194 0.0094 0.0096 0.1467 0.0019 0.1070 :VZZ004: EFG INSIDE SPHERE 4 = 1.343197 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.899077304 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8182886581 = 26.1212632689 sum_i Sigma_oo(i)*n(i)/2= 81.5897018097 *n/2= 81.4562856621 :EORB -0.681773044374 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385483559 Ry :2S 001: 2S -59.311179296 Ry :2PP001: 2P* -51.013211647 Ry :2P 001: 2P -50.095804889 Ry :3S 001: 3S -5.981389943 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 647.816 0.000 0.000 -647.816 :1S 002: 1S -860.211443953 Ry :2S 002: 2S -108.344758790 Ry :2PP002: 2P* -96.701188329 Ry :2P 002: 2P -94.013920255 Ry :3S 002: 3S -13.102315699 Ry :3PP002: 3P* -9.191297303 Ry :3P 002: 3P -8.822264728 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 100.545 0.000 0.000 100.545 :1S 003: 1S -289.308515529 Ry :2S 003: 2S -29.512567920 Ry :2PP003: 2P* -23.841211520 Ry :2P 003: 2P -23.570176061 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.774980906 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.001610 0.000000 14883.080105 14889.081715 :RTO002: 2 39.015334 0.000000 34991.537866 35030.553201 :RTO003: 3 61.131296 0.000000 6037.072905 6098.204201 :RTO004: 4 23.385944 0.000000 439.212926 462.598870 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8255373 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0553827 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7906509 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8930905 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3462774 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8291578 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0551797 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7900119 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8935095 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467200 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013635 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007769 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003731 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0004476 :DIS : CHARGE DISTANCE ( 0.0013635 for atom 1 spin 1) 0.0007403 :BIG check (qbig,qrms,qtot) 0.454D-03 0.592D-03 0.740D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95428 DISTAN 0.0007075 :CHARG: CLM CHARGE TOTAL 4.31721 DISTAN 0.0008651 :REDuction and DMIX in Broyd: 1.0983 0.2000 :INFO : Dynamic rescale 0.398D+01 :INFO : Number of Memory Steps 4 Skipping 0 :INFO : Reduction 0.5762 Expected 0.5819 Next 0.6591 All 0.5438 :INFO : Bounds 0.102D+00 0.200D+00 0.152D+00 0.102D+00 :DIRM : MEMORY 4/8 RESCALE 3.981 RED 0.576 PRED 0.582 NEXT 0.659 :INFO : DMIXM and Projections 0.102D+00 0.659D+00 :DIRP : |BROYD|= 0.453D-02 |PRATT|= 0.106D-02 ANGLE= 18.5 DEGREES :DIRB : |BROYD|= 0.166D-01 |PRATT|= 0.383D-02 ANGLE= 30.9 DEGREES MSEC1 MIXING SCHEME WITH 0.102 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8293366 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0548405 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7904276 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8934659 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3465977 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.880225 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 198.955 0.000 0.000 198.955 partial forces :FOR003: 3.ATOM 5.976 0.000 0.000 -5.976 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 198.955 partial forces :FCA003: 3.ATOM 0.000 0.000 -5.976 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 198.955000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -5.976000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE480:480. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.38901E+00 :EFG001: EFG = 1.31865 *10**21 V / m**2 V20 TOT/SRF= 1.14198 -0.02466 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65932 0.00000 0.00000 -0.65932 0.00000 0.00000 0.00000 -0.65932 0.00000 0.00000 -0.65932 0.00000 0.00000 0.00000 1.31865 0.00000 0.00000 1.31865 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17729E+00 :EFG002: EFG = -4.24228 *10**21 V / m**2 V20 TOT/SRF= -3.67392 -0.01274 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.12114 0.00000 0.00000 2.12114 0.00000 0.00000 0.00000 2.12114 0.00000 0.00000 2.12114 0.00000 0.00000 0.00000 -4.24228 0.00000 0.00000 -4.24228 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10699E+00 :EFG003: EFG = 0.00309 *10**21 V / m**2 V20 TOT/SRF= 0.00267 -0.00893 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00154 0.00000 0.00000 -0.00154 0.00000 0.00000 0.00000 -0.00154 0.00000 0.00000 -0.00154 0.00000 0.00000 0.00000 0.00309 0.00000 0.00000 0.00309 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51609E+00 :EFG004: EFG = 1.31426 *10**21 V / m**2 V20 TOT/SRF= 1.13818 -0.01569 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65713 0.00000 0.00000 -0.65713 0.00000 0.00000 0.00000 -0.65713 0.00000 0.00000 -0.65713 0.00000 0.00000 0.00000 1.31426 0.00000 0.00000 1.31426 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 832.703 0.000 0.000 832.703 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 101.508 0.000 0.000 -101.508 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4172554E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4172554E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3890650E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3890650E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312566E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312566E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1107539E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1107539E-01 :DEN : DENSITY INTEGRALS = -7306.585653 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.52212 0.20651 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.29038 -0.52212 -0.76825 v5,v5c,v5x -0.51831 0.20651 -0.72482 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14902 0.74881 -0.59979 v5,v5c,v5x 0.14902 0.74881 -0.59979 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4945 E(BOTTOM)= -3.532 E(TOP)= -3.457 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1220 E(BOTTOM)= -2.184 E(TOP)= -2.060 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5950 E(BOTTOM)= -2.922 E(TOP)= -2.268 LOCAL ORBITAL :E1_0003: E( 1)= -1.1910 E(BOTTOM)= -1.670 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3900 E(BOTTOM)= -1.648 E(TOP)= -1.132 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4924817 -3.4924817 -3.4860822 -3.4860822 -3.4849774 :EIG00006: -3.4835653 -2.5395840 -2.5368409 -2.1092884 -2.1091246 :EIG00011: -2.1083166 -2.1083162 -2.1080544 -2.1080544 -2.1079758 :EIG00016: -2.1079758 -2.1066206 -2.1066069 -1.3802552 -1.3238516 :EIG00021: -1.1439088 -1.1439088 -1.1401544 -1.1395933 -1.1395933 :EIG00026: -1.1150620 -0.4284058 -0.3427520 -0.0376231 -0.0376231 :EIG00031: -0.0323455 0.0050339 0.0715659 0.0715659 0.1092121 :EIG00036: 0.1554510 0.1936760 0.1936760 0.2364269 0.2811340 :EIG00041: 0.2811340 0.3474665 0.3743329 0.3969237 0.4202352 :EIG00046: 0.4202352 0.4431320 0.4999761 0.6146993 0.6146993 :EIG00051: 0.6697657 0.6782500 0.7186463 0.7205141 0.7811324 :EIG00056: 0.7988929 0.8185490 0.8677031 0.8677031 0.8757865 :EIG00061: 0.8790572 0.8790572 0.9242093 0.9281180 1.0159450 :EIG00066: 1.0245328 1.0245328 1.1678964 1.2415478 1.2550529 :EIG00071: 1.2550529 1.2802096 1.4453469 1.4477738 1.4504420 :EIG00076: 1.4504420 1.4630269 1.4630269 1.5031984 1.5625385 :EIG00081: 1.6047165 1.6798844 1.7250950 1.7284286 1.7284286 :EIG00086: 1.7961228 1.8118195 1.8118195 1.8263783 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.179741 0.226390 2.00000000 :BAN00039: 39 0.204535 0.282278 2.00000000 :BAN00040: 40 0.225686 0.282981 2.00000000 :BAN00041: 41 0.260491 0.314834 2.00000000 :BAN00042: 42 0.282152 0.349988 2.00000000 :BAN00043: 43 0.285944 0.386190 2.00000000 :BAN00044: 44 0.290143 0.396931 2.00000000 :BAN00045: 45 0.345065 0.420725 1.91273114 :BAN00046: 46 0.345065 0.420725 1.87527359 :BAN00047: 47 0.374742 0.507908 0.11769113 :BAN00048: 48 0.374940 0.522346 0.09430414 :BAN00049: 49 0.467311 0.614699 0.00000000 :BAN00050: 50 0.467311 0.614699 0.00000000 :BAN00051: 51 0.659941 0.741226 0.00000000 :BAN00052: 52 0.676632 0.760807 0.00000000 :BAN00053: 53 0.715973 0.786250 0.00000000 Energy to separate low and high energystates: -0.11056 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89712 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49610 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.055312 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4454 6.1799 0.0280 2.1302 4.3152 0.0000 1.2885 1.2411 1.2120 2.4384 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0910 -0.3919 6.0636 -3.4482 0.0738 -0.3791 0.0061 -0.6144 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3039 0.1659 0.3818 0.2005 6.1061 0.3302 0.0219 0.2475 :VZZ001: EFG INSIDE SPHERE 1 = 1.210251 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.791252 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1711 1.594310.0134 0.0102 0.5473 1.0470 0.0000 2.0026 2.0046 2.0026 4.0036 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0824 -0.3483 0.0111 -0.5179 9.9573 -2.1081 0.0003 -2.3541 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0887 0.1796 1.5832 0.2042 0.0562 0.3113 0.0099 0.3269 :VZZ002: EFG INSIDE SPHERE 2 = -4.176780 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.893329 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1843 0.0098 1.9024 3.8055 0.0000 0.0227 0.0326 0.0359 0.0931 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5333 5.6112 -1.1407 0.0056 -0.9345 0.0009 -1.1963 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0372 0.0973 0.0967 0.0815 0.1787 0.1397 0.0090 0.0671 :VZZ003: EFG INSIDE SPHERE 3 = 0.028870 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346536 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3600 0.0213 0.0067 1.7758 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3396 0.0405 -1.1527 0.0117 -1.2802 0.0048 -1.3061 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1457 5.3195 0.0090 0.0096 0.1469 0.0019 0.1070 :VZZ004: EFG INSIDE SPHERE 4 = 1.336699 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.890372296 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8182886581 = 26.1212632689 sum_i Sigma_oo(i)*n(i)/2= 81.5897018097 *n/2= 81.4562856621 :EORB -0.681773044374 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385128399 Ry :2S 001: 2S -59.310817718 Ry :2PP001: 2P* -51.012851025 Ry :2P 001: 2P -50.095444194 Ry :3S 001: 3S -5.981080963 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 639.882 0.000 0.000 -639.882 :1S 002: 1S -860.211101695 Ry :2S 002: 2S -108.344419222 Ry :2PP002: 2P* -96.700850037 Ry :2P 002: 2P -94.013581795 Ry :3S 002: 3S -13.101921446 Ry :3PP002: 3P* -9.190902778 Ry :3P 002: 3P -8.821869165 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.849 0.000 0.000 97.849 :1S 003: 1S -289.308867801 Ry :2S 003: 2S -29.512885875 Ry :2PP003: 2P* -23.841533557 Ry :2P 003: 2P -23.570497834 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.775398506 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.001005 0.000000 14883.078002 14889.079006 :RTO002: 2 39.008685 0.000000 34991.538381 35030.547067 :RTO003: 3 61.132543 0.000000 6037.072888 6098.205431 :RTO004: 4 23.386226 0.000000 439.212822 462.599049 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8270733 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0543774 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7903917 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8933288 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3465356 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8293366 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0548405 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7904276 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8934659 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3465977 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016813 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002167 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001368 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001640 :DIS : CHARGE DISTANCE ( 0.0016813 for atom 1 spin 1) 0.0005497 :BIG check (qbig,qrms,qtot) 0.560D-03 0.604D-03 0.550D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95335 DISTAN 0.0003601 :CHARG: CLM CHARGE TOTAL 4.31716 DISTAN 0.0006126 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.404D+01 :INFO : Number of Memory Steps 5 Skipping 0 :INFO : Reduction 0.6167 Expected 0.6591 Next 0.4597 All 0.6947 :INFO : Bounds 0.146D+00 0.200D+00 0.218D+00 0.146D+00 :DIRM : MEMORY 5/8 RESCALE 4.043 RED 0.617 PRED 0.659 NEXT 0.460 :INFO : DMIXM and Projections 0.146D+00 0.460D+00 :DIRP : |BROYD|= 0.369D-02 |PRATT|= 0.785D-03 ANGLE= 19.9 DEGREES :DIRB : |BROYD|= 0.143D-01 |PRATT|= 0.384D-02 ANGLE= 28.4 DEGREES MSEC1 MIXING SCHEME WITH 0.146 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8298627 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0545379 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7905968 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8934071 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3465268 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.879978 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 192.821 0.000 0.000 192.821 partial forces :FOR003: 3.ATOM 3.659 0.000 0.000 -3.659 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 192.821 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.659 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 192.821000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.659000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE481:481. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.38945E+00 :EFG001: EFG = 1.27804 *10**21 V / m**2 V20 TOT/SRF= 1.10681 -0.02439 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.63902 0.00000 0.00000 -0.63902 0.00000 0.00000 0.00000 -0.63902 0.00000 0.00000 -0.63902 0.00000 0.00000 0.00000 1.27804 0.00000 0.00000 1.27804 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17756E+00 :EFG002: EFG = -4.19326 *10**21 V / m**2 V20 TOT/SRF= -3.63147 -0.01239 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.09663 0.00000 0.00000 2.09663 0.00000 0.00000 0.00000 2.09663 0.00000 0.00000 2.09663 0.00000 0.00000 0.00000 -4.19326 0.00000 0.00000 -4.19326 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10678E+00 :EFG003: EFG = 0.01238 *10**21 V / m**2 V20 TOT/SRF= 0.01072 -0.00894 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00619 0.00000 0.00000 -0.00619 0.00000 0.00000 0.00000 -0.00619 0.00000 0.00000 -0.00619 0.00000 0.00000 0.00000 0.01238 0.00000 0.00000 0.01238 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51569E+00 :EFG004: EFG = 1.31686 *10**21 V / m**2 V20 TOT/SRF= 1.14043 -0.01587 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65843 0.00000 0.00000 -0.65843 0.00000 0.00000 0.00000 -0.65843 0.00000 0.00000 -0.65843 0.00000 0.00000 0.00000 1.31686 0.00000 0.00000 1.31686 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 817.851 0.000 0.000 817.851 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 98.555 0.000 0.000 -98.555 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4156790E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4156790E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3886542E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3886542E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312492E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312492E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1108471E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1108471E-01 :DEN : DENSITY INTEGRALS = -7306.566882 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.52178 0.20606 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.29009 -0.52178 -0.76830 v5,v5c,v5x -0.51875 0.20606 -0.72481 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14906 0.74886 -0.59980 v5,v5c,v5x 0.14906 0.74886 -0.59980 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4945 E(BOTTOM)= -3.532 E(TOP)= -3.457 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1220 E(BOTTOM)= -2.184 E(TOP)= -2.060 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5950 E(BOTTOM)= -2.922 E(TOP)= -2.268 LOCAL ORBITAL :E1_0003: E( 1)= -1.1910 E(BOTTOM)= -1.670 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3910 E(BOTTOM)= -1.648 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4925871 -3.4925871 -3.4861903 -3.4861903 -3.4851197 :EIG00006: -3.4837084 -2.5398408 -2.5370966 -2.1090662 -2.1089024 :EIG00011: -2.1080942 -2.1080938 -2.1078533 -2.1078533 -2.1077747 :EIG00016: -2.1077747 -2.1064262 -2.1064125 -1.3806227 -1.3242320 :EIG00021: -1.1441605 -1.1441605 -1.1404017 -1.1398442 -1.1398442 :EIG00026: -1.1153224 -0.4281077 -0.3425240 -0.0379998 -0.0379998 :EIG00031: -0.0326412 0.0046806 0.0711898 0.0711898 0.1093152 :EIG00036: 0.1555535 0.1937976 0.1937976 0.2365049 0.2813156 :EIG00041: 0.2813156 0.3474427 0.3742697 0.3968901 0.4203024 :EIG00046: 0.4203024 0.4430990 0.4999641 0.6147346 0.6147346 :EIG00051: 0.6698665 0.6781355 0.7187177 0.7204558 0.7808901 :EIG00056: 0.7987084 0.8183262 0.8675866 0.8675866 0.8756480 :EIG00061: 0.8789093 0.8789093 0.9240687 0.9281876 1.0159355 :EIG00066: 1.0245801 1.0245801 1.1678690 1.2415825 1.2550601 :EIG00071: 1.2550601 1.2800137 1.4455213 1.4480022 1.4505362 :EIG00076: 1.4505362 1.4629546 1.4629546 1.5031576 1.5626309 :EIG00081: 1.6046658 1.6798156 1.7251884 1.7284683 1.7284683 :EIG00086: 1.7957789 1.8118600 1.8118600 1.8264945 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.179967 0.226562 2.00000000 :BAN00039: 39 0.204665 0.282310 2.00000000 :BAN00040: 40 0.225828 0.283068 2.00000000 :BAN00041: 41 0.260570 0.314872 2.00000000 :BAN00042: 42 0.282253 0.349966 2.00000000 :BAN00043: 43 0.285961 0.386128 2.00000000 :BAN00044: 44 0.290303 0.396897 2.00000000 :BAN00045: 45 0.345038 0.420794 1.91266319 :BAN00046: 46 0.345038 0.420794 1.87523370 :BAN00047: 47 0.374711 0.507903 0.11783072 :BAN00048: 48 0.374909 0.522362 0.09427239 :BAN00049: 49 0.467280 0.614735 0.00000000 :BAN00050: 50 0.467280 0.614735 0.00000000 :BAN00051: 51 0.659847 0.741195 0.00000000 :BAN00052: 52 0.676520 0.760753 0.00000000 :BAN00053: 53 0.716157 0.786158 0.00000000 Energy to separate low and high energystates: -0.11092 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89714 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49610 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.056252 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3948 6.4452 6.1811 0.0280 2.1301 4.3151 0.0000 1.2888 1.2412 1.2122 2.4389 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0909 -0.3916 6.0635 -3.4483 0.0737 -0.3788 0.0061 -0.6142 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3038 0.1660 0.3817 0.2007 6.1074 0.3302 0.0219 0.2476 :VZZ001: EFG INSIDE SPHERE 1 = 1.203468 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.790634 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1710 1.593810.0134 0.0102 0.5472 1.0466 0.0000 2.0026 2.0046 2.0026 4.0036 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0824 -0.3480 0.0110 -0.5183 9.9573 -2.1078 0.0003 -2.3538 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0886 0.1798 1.5828 0.2043 0.0561 0.3114 0.0099 0.3269 :VZZ002: EFG INSIDE SPHERE 2 = -4.184305 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.893444 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1844 0.0098 1.9024 3.8055 0.0000 0.0227 0.0326 0.0359 0.0931 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5336 5.6112 -1.1409 0.0056 -0.9341 0.0009 -1.1965 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0372 0.0972 0.0967 0.0813 0.1788 0.1397 0.0090 0.0669 :VZZ003: EFG INSIDE SPHERE 3 = 0.028323 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346672 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3601 0.0213 0.0067 1.7758 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3399 0.0405 -1.1524 0.0117 -1.2804 0.0048 -1.3063 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1456 5.3196 0.0087 0.0096 0.1468 0.0019 0.1069 :VZZ004: EFG INSIDE SPHERE 4 = 1.332759 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.894507241 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8182886581 = 26.1212632689 sum_i Sigma_oo(i)*n(i)/2= 81.5897018097 *n/2= 81.4562856621 :EORB -0.681773044374 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385821871 Ry :2S 001: 2S -59.311382487 Ry :2PP001: 2P* -51.013439641 Ry :2P 001: 2P -50.096030580 Ry :3S 001: 3S -5.981226130 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 631.536 0.000 0.000 -631.536 :1S 002: 1S -860.210995575 Ry :2S 002: 2S -108.344298073 Ry :2PP002: 2P* -96.700732652 Ry :2P 002: 2P -94.013463903 Ry :3S 002: 3S -13.101719466 Ry :3PP002: 3P* -9.190699581 Ry :3P 002: 3P -8.821664177 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 96.463 0.000 0.000 96.463 :1S 003: 1S -289.309209334 Ry :2S 003: 2S -29.513200501 Ry :2PP003: 2P* -23.841851461 Ry :2P 003: 2P -23.570815523 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.775723155 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.999710 0.000000 14883.086141 14889.085851 :RTO002: 2 39.004227 0.000000 34991.540163 35030.544390 :RTO003: 3 61.133587 0.000000 6037.072851 6098.206438 :RTO004: 4 23.386257 0.000000 439.212719 462.598976 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8259243 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0553182 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7897742 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8934436 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466724 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8298627 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0545379 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7905968 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8934071 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3465268 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006260 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007252 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000406 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001239 :DIS : CHARGE DISTANCE ( 0.0007252 for atom 2 spin 1) 0.0003789 :BIG check (qbig,qrms,qtot) 0.242D-03 0.342D-03 0.379D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95267 DISTAN 0.0002100 :CHARG: CLM CHARGE TOTAL 4.31712 DISTAN 0.0002530 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.399D+01 :INFO : Number of Memory Steps 6 Skipping 0 :INFO : Reduction 0.5054 Expected 0.4597 Next 0.4995 All 0.4213 :INFO : Bounds 0.293D+00 0.200D+00 0.200D+00 0.200D+00 :DIRM : MEMORY 6/8 RESCALE 3.988 RED 0.505 PRED 0.460 NEXT 0.500 :INFO : DMIXM and Projections 0.200D+00 0.500D+00 :DIRP : |BROYD|= 0.121D-02 |PRATT|= 0.617D-03 ANGLE= 19.0 DEGREES :DIRB : |BROYD|= 0.444D-02 |PRATT|= 0.221D-02 ANGLE= 42.6 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8300328 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0546330 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7903559 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8934203 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3465745 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.880155 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 186.315 0.000 0.000 186.315 partial forces :FOR003: 3.ATOM 2.092 0.000 0.000 -2.092 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 186.315 partial forces :FCA003: 3.ATOM 0.000 0.000 -2.092 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 186.315000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -2.092000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE482:482. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.38940E+00 :EFG001: EFG = 1.22498 *10**21 V / m**2 V20 TOT/SRF= 1.06086 -0.02448 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.61249 0.00000 0.00000 -0.61249 0.00000 0.00000 0.00000 -0.61249 0.00000 0.00000 -0.61249 0.00000 0.00000 0.00000 1.22498 0.00000 0.00000 1.22498 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17746E+00 :EFG002: EFG = -4.18897 *10**21 V / m**2 V20 TOT/SRF= -3.62775 -0.01240 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.09448 0.00000 0.00000 2.09448 0.00000 0.00000 0.00000 2.09448 0.00000 0.00000 2.09448 0.00000 0.00000 0.00000 -4.18897 0.00000 0.00000 -4.18897 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10683E+00 :EFG003: EFG = 0.01492 *10**21 V / m**2 V20 TOT/SRF= 0.01292 -0.00892 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00746 0.00000 0.00000 -0.00746 0.00000 0.00000 0.00000 -0.00746 0.00000 0.00000 -0.00746 0.00000 0.00000 0.00000 0.01492 0.00000 0.00000 0.01492 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51579E+00 :EFG004: EFG = 1.31541 *10**21 V / m**2 V20 TOT/SRF= 1.13918 -0.01579 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65771 0.00000 0.00000 -0.65771 0.00000 0.00000 0.00000 -0.65771 0.00000 0.00000 -0.65771 0.00000 0.00000 0.00000 1.31541 0.00000 0.00000 1.31541 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 818.440 0.000 0.000 818.440 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 101.219 0.000 0.000 -101.219 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4151844E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4151844E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3885385E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3885385E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312332E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312332E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1108613E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1108613E-01 :DEN : DENSITY INTEGRALS = -7306.549508 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.52188 0.20619 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.29020 -0.52188 -0.76831 v5,v5c,v5x -0.51863 0.20619 -0.72481 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14906 0.74885 -0.59980 v5,v5c,v5x 0.14906 0.74885 -0.59980 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4955 E(BOTTOM)= -3.533 E(TOP)= -3.458 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1220 E(BOTTOM)= -2.184 E(TOP)= -2.060 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5950 E(BOTTOM)= -2.922 E(TOP)= -2.268 LOCAL ORBITAL :E1_0003: E( 1)= -1.1910 E(BOTTOM)= -1.670 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3900 E(BOTTOM)= -1.648 E(TOP)= -1.132 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4927290 -3.4927290 -3.4863314 -3.4863314 -3.4851179 :EIG00006: -3.4837063 -2.5397857 -2.5370419 -2.1092939 -2.1091302 :EIG00011: -2.1083223 -2.1083219 -2.1080799 -2.1080799 -2.1080013 :EIG00016: -2.1080013 -2.1066522 -2.1066384 -1.3805059 -1.3241054 :EIG00021: -1.1441060 -1.1441060 -1.1403483 -1.1397901 -1.1397901 :EIG00026: -1.1152604 -0.4282073 -0.3426275 -0.0378808 -0.0378808 :EIG00031: -0.0325513 0.0047934 0.0713139 0.0713139 0.1092557 :EIG00036: 0.1554641 0.1937330 0.1937330 0.2363789 0.2812377 :EIG00041: 0.2812377 0.3474146 0.3742388 0.3967403 0.4202422 :EIG00046: 0.4202422 0.4429522 0.4999257 0.6146664 0.6146664 :EIG00051: 0.6698385 0.6781482 0.7186414 0.7204637 0.7809372 :EIG00056: 0.7987404 0.8183672 0.8676106 0.8676106 0.8756535 :EIG00061: 0.8789364 0.8789364 0.9241005 0.9281709 1.0159426 :EIG00066: 1.0245421 1.0245421 1.1678497 1.2415245 1.2550376 :EIG00071: 1.2550376 1.2800488 1.4454446 1.4479411 1.4505147 :EIG00076: 1.4505147 1.4629563 1.4629563 1.5031509 1.5626059 :EIG00081: 1.6046858 1.6798230 1.7251841 1.7284563 1.7284563 :EIG00086: 1.7958599 1.8118250 1.8118250 1.8264844 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.179889 0.226479 2.00000000 :BAN00039: 39 0.204597 0.282260 2.00000000 :BAN00040: 40 0.225741 0.283017 2.00000000 :BAN00041: 41 0.260481 0.314773 2.00000000 :BAN00042: 42 0.282178 0.349931 2.00000000 :BAN00043: 43 0.285902 0.386095 2.00000000 :BAN00044: 44 0.290232 0.396748 2.00000000 :BAN00045: 45 0.344986 0.420734 1.91258639 :BAN00046: 46 0.344986 0.420734 1.87527493 :BAN00047: 47 0.374657 0.507838 0.11779857 :BAN00048: 48 0.374855 0.522286 0.09434010 :BAN00049: 49 0.467189 0.614666 0.00000000 :BAN00050: 50 0.467189 0.614666 0.00000000 :BAN00051: 51 0.659860 0.741192 0.00000000 :BAN00052: 52 0.676532 0.760764 0.00000000 :BAN00053: 53 0.716117 0.786169 0.00000000 Energy to separate low and high energystates: -0.11081 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89706 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49602 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.056412 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3947 6.4452 6.1813 0.0280 2.1301 4.3151 0.0000 1.2885 1.2417 1.2125 2.4386 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0909 -0.3917 6.0635 -3.4484 0.0737 -0.3789 0.0061 -0.6143 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3038 0.1659 0.3816 0.2006 6.1076 0.3301 0.0219 0.2475 :VZZ001: EFG INSIDE SPHERE 1 = 1.241990 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.790840 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1710 1.594010.0134 0.0102 0.5472 1.0467 0.0000 2.0026 2.0046 2.0026 4.0036 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0825 -0.3481 0.0110 -0.5184 9.9573 -2.1081 0.0003 -2.3540 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0886 0.1797 1.5829 0.2043 0.0561 0.3113 0.0099 0.3269 :VZZ002: EFG INSIDE SPHERE 2 = -4.183105 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.893389 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1843 0.0098 1.9024 3.8055 0.0000 0.0227 0.0326 0.0359 0.0931 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5335 5.6112 -1.1409 0.0056 -0.9342 0.0009 -1.1964 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0372 0.0972 0.0967 0.0814 0.1787 0.1396 0.0090 0.0669 :VZZ003: EFG INSIDE SPHERE 3 = 0.028316 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346579 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3600 0.0213 0.0067 1.7758 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3398 0.0405 -1.1525 0.0117 -1.2804 0.0048 -1.3063 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1456 5.3196 0.0088 0.0096 0.1468 0.0019 0.1069 :VZZ004: EFG INSIDE SPHERE 4 = 1.334322 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.899661219 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8182886581 = 26.1212632689 sum_i Sigma_oo(i)*n(i)/2= 81.5897018097 *n/2= 81.4562856621 :EORB -0.681773044374 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.386112931 Ry :2S 001: 2S -59.311609839 Ry :2PP001: 2P* -51.013677304 Ry :2P 001: 2P -50.096267298 Ry :3S 001: 3S -5.981325354 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 631.910 0.000 0.000 -631.910 :1S 002: 1S -860.211261465 Ry :2S 002: 2S -108.344552016 Ry :2PP002: 2P* -96.700988127 Ry :2P 002: 2P -94.013719163 Ry :3S 002: 3S -13.101954222 Ry :3PP002: 3P* -9.190933276 Ry :3P 002: 3P -8.821897166 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 98.119 0.000 0.000 98.119 :1S 003: 1S -289.309132815 Ry :2S 003: 2S -29.513133281 Ry :2PP003: 2P* -23.841783192 Ry :2P 003: 2P -23.570747322 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.775581336 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.999490 0.000000 14883.088564 14889.088054 :RTO002: 2 39.007384 0.000000 34991.540943 35030.548328 :RTO003: 3 61.133350 0.000000 6037.072628 6098.205978 :RTO004: 4 23.386035 0.000000 439.212718 462.598753 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8254885 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0554782 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7899803 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8933889 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3465790 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8300328 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0546330 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7903559 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8934203 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3465745 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008242 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003778 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000326 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000674 :DIS : CHARGE DISTANCE ( 0.0008242 for atom 1 spin 1) 0.0003255 :BIG check (qbig,qrms,qtot) 0.275D-03 0.322D-03 0.325D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95223 DISTAN 0.0000930 :CHARG: CLM CHARGE TOTAL 4.31711 DISTAN 0.0001985 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.408D+01 :INFO : Number of Memory Steps 7 Skipping 0 :INFO : Reduction 0.6370 Expected 0.4995 Next 0.3428 All 0.7625 :INFO : Bounds 0.262D+00 0.200D+00 0.292D+00 0.200D+00 :DIRM : MEMORY 7/8 RESCALE 4.077 RED 0.637 PRED 0.500 NEXT 0.343 :INFO : DMIXM and Projections 0.200D+00 0.343D+00 :DIRP : |BROYD|= 0.424D-03 |PRATT|= 0.279D-03 ANGLE= 22.0 DEGREES :DIRB : |BROYD|= 0.180D-02 |PRATT|= 0.169D-02 ANGLE= 45.9 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8299770 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0547267 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7902828 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8934209 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3465811 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.880170 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 186.530 0.000 0.000 186.530 partial forces :FOR003: 3.ATOM 3.100 0.000 0.000 -3.100 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 186.530 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.100 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 186.530000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.100000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE483:483. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.38940E+00 :EFG001: EFG = 1.21186 *10**21 V / m**2 V20 TOT/SRF= 1.04950 -0.02449 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.60593 0.00000 0.00000 -0.60593 0.00000 0.00000 0.00000 -0.60593 0.00000 0.00000 -0.60593 0.00000 0.00000 0.00000 1.21186 0.00000 0.00000 1.21186 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17742E+00 :EFG002: EFG = -4.18892 *10**21 V / m**2 V20 TOT/SRF= -3.62771 -0.01244 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.09446 0.00000 0.00000 2.09446 0.00000 0.00000 0.00000 2.09446 0.00000 0.00000 2.09446 0.00000 0.00000 0.00000 -4.18892 0.00000 0.00000 -4.18892 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10684E+00 :EFG003: EFG = 0.01577 *10**21 V / m**2 V20 TOT/SRF= 0.01366 -0.00891 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00789 0.00000 0.00000 -0.00789 0.00000 0.00000 0.00000 -0.00789 0.00000 0.00000 -0.00789 0.00000 0.00000 0.00000 0.01577 0.00000 0.00000 0.01577 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51581E+00 :EFG004: EFG = 1.31485 *10**21 V / m**2 V20 TOT/SRF= 1.13869 -0.01577 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65742 0.00000 0.00000 -0.65742 0.00000 0.00000 0.00000 -0.65742 0.00000 0.00000 -0.65742 0.00000 0.00000 0.00000 1.31485 0.00000 0.00000 1.31485 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 819.377 0.000 0.000 819.377 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 101.831 0.000 0.000 -101.831 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4150974E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4150974E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3885308E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3885308E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312286E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312286E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1108648E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1108648E-01 :DEN : DENSITY INTEGRALS = -7306.549066 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.52187 0.20622 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.29019 -0.52187 -0.76832 v5,v5c,v5x -0.51860 0.20622 -0.72482 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14905 0.74885 -0.59980 v5,v5c,v5x 0.14905 0.74885 -0.59980 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4950 E(BOTTOM)= -3.532 E(TOP)= -3.458 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1220 E(BOTTOM)= -2.184 E(TOP)= -2.060 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5950 E(BOTTOM)= -2.922 E(TOP)= -2.268 LOCAL ORBITAL :E1_0003: E( 1)= -1.1910 E(BOTTOM)= -1.670 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3900 E(BOTTOM)= -1.648 E(TOP)= -1.132 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4926954 -3.4926954 -3.4862983 -3.4862983 -3.4850523 :EIG00006: -3.4836407 -2.5397784 -2.5370348 -2.1093342 -2.1091705 :EIG00011: -2.1083628 -2.1083624 -2.1081184 -2.1081184 -2.1080398 :EIG00016: -2.1080398 -2.1066900 -2.1066762 -1.3804916 -1.3240902 :EIG00021: -1.1440987 -1.1440987 -1.1403416 -1.1397829 -1.1397829 :EIG00026: -1.1152527 -0.4282299 -0.3426528 -0.0378651 -0.0378651 :EIG00031: -0.0325402 0.0048068 0.0713291 0.0713291 0.1092579 :EIG00036: 0.1554686 0.1937492 0.1937492 0.2364012 0.2812408 :EIG00041: 0.2812408 0.3474572 0.3742714 0.3967659 0.4202651 :EIG00046: 0.4202651 0.4429813 0.4999238 0.6146711 0.6146711 :EIG00051: 0.6698302 0.6781550 0.7186418 0.7204615 0.7809436 :EIG00056: 0.7987456 0.8183718 0.8676134 0.8676134 0.8756541 :EIG00061: 0.8789380 0.8789380 0.9241082 0.9281804 1.0159449 :EIG00066: 1.0245377 1.0245377 1.1678498 1.2415174 1.2550350 :EIG00071: 1.2550350 1.2800565 1.4454350 1.4479241 1.4505176 :EIG00076: 1.4505176 1.4629560 1.4629560 1.5031528 1.5626037 :EIG00081: 1.6046894 1.6798265 1.7251851 1.7284535 1.7284535 :EIG00086: 1.7958766 1.8118197 1.8118197 1.8264853 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.179882 0.226468 2.00000000 :BAN00039: 39 0.204608 0.282288 2.00000000 :BAN00040: 40 0.225753 0.283045 2.00000000 :BAN00041: 41 0.260486 0.314802 2.00000000 :BAN00042: 42 0.282202 0.349974 2.00000000 :BAN00043: 43 0.285936 0.386124 2.00000000 :BAN00044: 44 0.290220 0.396773 2.00000000 :BAN00045: 45 0.345024 0.420756 1.91257401 :BAN00046: 46 0.345024 0.420756 1.87524404 :BAN00047: 47 0.374703 0.507850 0.11779436 :BAN00048: 48 0.374901 0.522295 0.09438760 :BAN00049: 49 0.467221 0.614671 0.00000000 :BAN00050: 50 0.467221 0.614671 0.00000000 :BAN00051: 51 0.659859 0.741197 0.00000000 :BAN00052: 52 0.676538 0.760765 0.00000000 :BAN00053: 53 0.716105 0.786174 0.00000000 Energy to separate low and high energystates: -0.11079 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89708 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49604 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.056049 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3947 6.4452 6.1810 0.0280 2.1301 4.3151 0.0000 1.2884 1.2417 1.2125 2.4383 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0909 -0.3917 6.0635 -3.4483 0.0737 -0.3790 0.0061 -0.6143 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3038 0.1660 0.3817 0.2006 6.1072 0.3301 0.0219 0.2475 :VZZ001: EFG INSIDE SPHERE 1 = 1.251024 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.791010 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1710 1.594110.0134 0.0102 0.5473 1.0468 0.0000 2.0026 2.0046 2.0026 4.0036 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0825 -0.3482 0.0110 -0.5184 9.9573 -2.1081 0.0003 -2.3540 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0886 0.1797 1.5831 0.2043 0.0561 0.3113 0.0099 0.3269 :VZZ002: EFG INSIDE SPHERE 2 = -4.184012 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.893402 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1843 0.0098 1.9024 3.8055 0.0000 0.0227 0.0326 0.0359 0.0931 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5335 5.6112 -1.1409 0.0056 -0.9342 0.0009 -1.1964 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0372 0.0972 0.0967 0.0814 0.1788 0.1397 0.0090 0.0670 :VZZ003: EFG INSIDE SPHERE 3 = 0.028310 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346583 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3600 0.0213 0.0067 1.7758 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3398 0.0405 -1.1525 0.0117 -1.2803 0.0048 -1.3063 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1456 5.3196 0.0088 0.0096 0.1468 0.0019 0.1069 :VZZ004: EFG INSIDE SPHERE 4 = 1.334376 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.899277895 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8182886581 = 26.1212632689 sum_i Sigma_oo(i)*n(i)/2= 81.5897018097 *n/2= 81.4562856621 :EORB -0.681773044374 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.386166858 Ry :2S 001: 2S -59.311608551 Ry :2PP001: 2P* -51.013683329 Ry :2P 001: 2P -50.096272671 Ry :3S 001: 3S -5.981279016 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 632.499 0.000 0.000 -632.499 :1S 002: 1S -860.211271273 Ry :2S 002: 2S -108.344567334 Ry :2PP002: 2P* -96.701002049 Ry :2P 002: 2P -94.013733268 Ry :3S 002: 3S -13.101993427 Ry :3PP002: 3P* -9.190972507 Ry :3P 002: 3P -8.821936784 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 98.459 0.000 0.000 98.459 :1S 003: 1S -289.309116819 Ry :2S 003: 2S -29.513121468 Ry :2PP003: 2P* -23.841770911 Ry :2P 003: 2P -23.570735071 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.775585173 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.999303 0.000000 14883.089481 14889.088784 :RTO002: 2 39.008255 0.000000 34991.540254 35030.548510 :RTO003: 3 61.133342 0.000000 6037.072541 6098.205883 :RTO004: 4 23.386089 0.000000 439.212749 462.598838 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8258427 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0551152 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7901498 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8934015 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3465827 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8299770 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0547267 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7902828 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8934209 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3465811 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003979 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001466 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000196 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000319 :DIS : CHARGE DISTANCE ( 0.0003979 for atom 1 spin 1) 0.0001490 :BIG check (qbig,qrms,qtot) 0.133D-03 0.151D-03 0.149D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95207 DISTAN 0.0000417 :CHARG: CLM CHARGE TOTAL 4.31711 DISTAN 0.0001045 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.418D+01 :INFO : Number of Memory Steps 8 Skipping 0 :INFO : Reduction 0.4890 Expected 0.3428 Next 0.1730 All 0.5242 :INFO : Bounds 0.382D+00 0.200D+00 0.578D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 4.175 RED 0.489 PRED 0.343 NEXT 0.173 :INFO : DMIXM and Projections 0.200D+00 0.173D+00 :DIRP : |BROYD|= 0.229D-03 |PRATT|= 0.128D-03 ANGLE= 24.8 DEGREES :DIRB : |BROYD|= 0.914D-03 |PRATT|= 0.885D-03 ANGLE= 31.8 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8299196 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0547757 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7902571 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8934225 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3465849 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.880094 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 186.878 0.000 0.000 186.878 partial forces :FOR003: 3.ATOM 3.372 0.000 0.000 -3.372 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 186.878 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.372 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 186.878000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.372000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE484:484. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.38938E+00 :EFG001: EFG = 1.20817 *10**21 V / m**2 V20 TOT/SRF= 1.04630 -0.02450 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.60408 0.00000 0.00000 -0.60408 0.00000 0.00000 0.00000 -0.60408 0.00000 0.00000 -0.60408 0.00000 0.00000 0.00000 1.20817 0.00000 0.00000 1.20817 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17741E+00 :EFG002: EFG = -4.18907 *10**21 V / m**2 V20 TOT/SRF= -3.62784 -0.01246 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.09454 0.00000 0.00000 2.09454 0.00000 0.00000 0.00000 2.09454 0.00000 0.00000 2.09454 0.00000 0.00000 0.00000 -4.18907 0.00000 0.00000 -4.18907 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10684E+00 :EFG003: EFG = 0.01624 *10**21 V / m**2 V20 TOT/SRF= 0.01407 -0.00889 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00812 0.00000 0.00000 -0.00812 0.00000 0.00000 0.00000 -0.00812 0.00000 0.00000 -0.00812 0.00000 0.00000 0.00000 0.01624 0.00000 0.00000 0.01624 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51583E+00 :EFG004: EFG = 1.31452 *10**21 V / m**2 V20 TOT/SRF= 1.13841 -0.01576 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65726 0.00000 0.00000 -0.65726 0.00000 0.00000 0.00000 -0.65726 0.00000 0.00000 -0.65726 0.00000 0.00000 0.00000 1.31452 0.00000 0.00000 1.31452 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 820.380 0.000 0.000 820.380 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 102.087 0.000 0.000 -102.087 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4150449E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4150449E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3885317E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3885317E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312264E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312264E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1108662E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1108662E-01 :DEN : DENSITY INTEGRALS = -7306.552604 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.52188 0.20624 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.29019 -0.52188 -0.76832 v5,v5c,v5x -0.51858 0.20624 -0.72482 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14905 0.74884 -0.59980 v5,v5c,v5x 0.14905 0.74884 -0.59980 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4945 E(BOTTOM)= -3.532 E(TOP)= -3.457 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1220 E(BOTTOM)= -2.184 E(TOP)= -2.060 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5950 E(BOTTOM)= -2.922 E(TOP)= -2.268 LOCAL ORBITAL :E1_0003: E( 1)= -1.1910 E(BOTTOM)= -1.670 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3900 E(BOTTOM)= -1.648 E(TOP)= -1.132 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4926416 -3.4926416 -3.4862448 -3.4862448 -3.4849924 :EIG00006: -3.4835808 -2.5397679 -2.5370244 -2.1093488 -2.1091850 :EIG00011: -2.1083774 -2.1083770 -2.1081316 -2.1081316 -2.1080530 :EIG00016: -2.1080530 -2.1067027 -2.1066889 -1.3804755 -1.3240735 :EIG00021: -1.1440879 -1.1440879 -1.1403323 -1.1397723 -1.1397723 :EIG00026: -1.1152426 -0.4282471 -0.3426675 -0.0378482 -0.0378482 :EIG00031: -0.0325266 0.0048223 0.0713457 0.0713457 0.1092615 :EIG00036: 0.1554791 0.1937654 0.1937654 0.2364323 0.2812464 :EIG00041: 0.2812464 0.3474949 0.3743034 0.3968083 0.4202888 :EIG00046: 0.4202888 0.4430278 0.4999280 0.6146847 0.6146847 :EIG00051: 0.6698241 0.6781650 0.7186518 0.7204628 0.7809541 :EIG00056: 0.7987541 0.8183810 0.8676182 0.8676182 0.8756597 :EIG00061: 0.8789432 0.8789432 0.9241171 0.9281857 1.0159464 :EIG00066: 1.0245370 1.0245370 1.1678540 1.2415167 1.2550354 :EIG00071: 1.2550354 1.2800671 1.4454324 1.4479101 1.4505185 :EIG00076: 1.4505185 1.4629601 1.4629601 1.5031567 1.5626016 :EIG00081: 1.6046918 1.6798313 1.7251835 1.7284522 1.7284522 :EIG00086: 1.7958939 1.8118187 1.8118187 1.8264833 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.179877 0.226465 2.00000000 :BAN00039: 39 0.204621 0.282315 2.00000000 :BAN00040: 40 0.225768 0.283069 2.00000000 :BAN00041: 41 0.260502 0.314837 2.00000000 :BAN00042: 42 0.282225 0.350014 2.00000000 :BAN00043: 43 0.285970 0.386153 2.00000000 :BAN00044: 44 0.290212 0.396816 2.00000000 :BAN00045: 45 0.345062 0.420780 1.91257724 :BAN00046: 46 0.345062 0.420780 1.87521157 :BAN00047: 47 0.374748 0.507870 0.11778546 :BAN00048: 48 0.374946 0.522311 0.09441694 :BAN00049: 49 0.467262 0.614685 0.00000000 :BAN00050: 50 0.467262 0.614685 0.00000000 :BAN00051: 51 0.659862 0.741205 0.00000000 :BAN00052: 52 0.676547 0.760769 0.00000000 :BAN00053: 53 0.716096 0.786181 0.00000000 Energy to separate low and high energystates: -0.11077 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89711 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49608 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.055698 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3947 6.4452 6.1806 0.0280 2.1301 4.3151 0.0000 1.2883 1.2417 1.2124 2.4381 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0909 -0.3917 6.0635 -3.4483 0.0737 -0.3790 0.0061 -0.6143 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3038 0.1660 0.3817 0.2006 6.1068 0.3302 0.0219 0.2475 :VZZ001: EFG INSIDE SPHERE 1 = 1.252945 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.791137 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1711 1.594210.0134 0.0102 0.5473 1.0469 0.0000 2.0026 2.0046 2.0026 4.0036 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0825 -0.3482 0.0110 -0.5184 9.9573 -2.1081 0.0003 -2.3540 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0886 0.1797 1.5832 0.2043 0.0561 0.3114 0.0099 0.3269 :VZZ002: EFG INSIDE SPHERE 2 = -4.185382 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.893415 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1843 0.0098 1.9024 3.8055 0.0000 0.0227 0.0326 0.0359 0.0931 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5335 5.6112 -1.1409 0.0056 -0.9343 0.0009 -1.1964 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0372 0.0972 0.0967 0.0814 0.1788 0.1397 0.0090 0.0670 :VZZ003: EFG INSIDE SPHERE 3 = 0.028399 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346586 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3600 0.0213 0.0067 1.7758 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3398 0.0405 -1.1526 0.0117 -1.2803 0.0048 -1.3063 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1456 5.3196 0.0088 0.0096 0.1468 0.0019 0.1069 :VZZ004: EFG INSIDE SPHERE 4 = 1.334316 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.898057742 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8182886581 = 26.1212632689 sum_i Sigma_oo(i)*n(i)/2= 81.5897018097 *n/2= 81.4562856621 :EORB -0.681773044374 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.386070010 Ry :2S 001: 2S -59.311511320 Ry :2PP001: 2P* -51.013585536 Ry :2P 001: 2P -50.096174939 Ry :3S 001: 3S -5.981218938 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 633.101 0.000 0.000 -633.101 :1S 002: 1S -860.211263679 Ry :2S 002: 2S -108.344563981 Ry :2PP002: 2P* -96.700997728 Ry :2P 002: 2P -94.013729075 Ry :3S 002: 3S -13.102006439 Ry :3PP002: 3P* -9.190985627 Ry :3P 002: 3P -8.821950206 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 98.575 0.000 0.000 98.575 :1S 003: 1S -289.309100368 Ry :2S 003: 2S -29.513107615 Ry :2PP003: 2P* -23.841756762 Ry :2P 003: 2P -23.570720940 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.775579151 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.999312 0.000000 14883.088596 14889.087908 :RTO002: 2 39.008679 0.000000 34991.539753 35030.548432 :RTO003: 3 61.133334 0.000000 6037.072489 6098.205823 :RTO004: 4 23.386124 0.000000 439.212766 462.598889 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8262569 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0547641 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7902771 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8934146 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3465862 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8299196 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0547757 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7902571 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8934225 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3465849 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002069 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000202 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000080 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000086 :DIS : CHARGE DISTANCE ( 0.0002069 for atom 1 spin 1) 0.0000609 :BIG check (qbig,qrms,qtot) 0.690D-04 0.736D-04 0.609D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95197 DISTAN 0.0000197 :CHARG: CLM CHARGE TOTAL 4.31711 DISTAN 0.0000505 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.429D+01 :INFO : Number of Memory Steps 8 Skipping 1 :INFO : Reduction 0.4783 Expected 0.1730 Next 0.3593 All 0.4830 :INFO : Bounds 0.400D+00 0.200D+00 0.278D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 4.285 RED 0.478 PRED 0.173 NEXT 0.359 :INFO : DMIXM and Projections 0.200D+00 0.359D+00 :DIRP : |BROYD|= 0.163D-04 |PRATT|= 0.624D-04 ANGLE= 32.6 DEGREES :DIRB : |BROYD|= 0.223D-03 |PRATT|= 0.428D-03 ANGLE= 14.6 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8299253 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0547716 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7902582 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8934221 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3465854 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.880025 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 187.279 0.000 0.000 187.279 partial forces :FOR003: 3.ATOM 3.512 0.000 0.000 -3.512 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 187.279 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.512 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 187.279000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.512000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE485:485. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.38938E+00 :EFG001: EFG = 1.20788 *10**21 V / m**2 V20 TOT/SRF= 1.04605 -0.02450 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.60394 0.00000 0.00000 -0.60394 0.00000 0.00000 0.00000 -0.60394 0.00000 0.00000 -0.60394 0.00000 0.00000 0.00000 1.20788 0.00000 0.00000 1.20788 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17741E+00 :EFG002: EFG = -4.18925 *10**21 V / m**2 V20 TOT/SRF= -3.62800 -0.01246 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.09463 0.00000 0.00000 2.09463 0.00000 0.00000 0.00000 2.09463 0.00000 0.00000 2.09463 0.00000 0.00000 0.00000 -4.18925 0.00000 0.00000 -4.18925 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10684E+00 :EFG003: EFG = 0.01627 *10**21 V / m**2 V20 TOT/SRF= 0.01409 -0.00889 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00814 0.00000 0.00000 -0.00814 0.00000 0.00000 0.00000 -0.00814 0.00000 0.00000 -0.00814 0.00000 0.00000 0.00000 0.01627 0.00000 0.00000 0.01627 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51583E+00 :EFG004: EFG = 1.31448 *10**21 V / m**2 V20 TOT/SRF= 1.13838 -0.01576 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65724 0.00000 0.00000 -0.65724 0.00000 0.00000 0.00000 -0.65724 0.00000 0.00000 -0.65724 0.00000 0.00000 0.00000 1.31448 0.00000 0.00000 1.31448 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 820.407 0.000 0.000 820.407 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 102.073 0.000 0.000 -102.073 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4150280E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4150280E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3885276E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3885276E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312263E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312263E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1108663E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1108663E-01 :DEN : DENSITY INTEGRALS = -7306.552982 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.52188 0.20624 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.29020 -0.52188 -0.76832 v5,v5c,v5x -0.51858 0.20624 -0.72482 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14905 0.74884 -0.59980 v5,v5c,v5x 0.14905 0.74884 -0.59980 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4945 E(BOTTOM)= -3.532 E(TOP)= -3.457 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1220 E(BOTTOM)= -2.184 E(TOP)= -2.060 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5950 E(BOTTOM)= -2.922 E(TOP)= -2.268 LOCAL ORBITAL :E1_0003: E( 1)= -1.1910 E(BOTTOM)= -1.670 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3900 E(BOTTOM)= -1.648 E(TOP)= -1.132 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4926411 -3.4926411 -3.4862443 -3.4862443 -3.4849911 :EIG00006: -3.4835795 -2.5397677 -2.5370242 -2.1093485 -2.1091847 :EIG00011: -2.1083771 -2.1083767 -2.1081312 -2.1081312 -2.1080525 :EIG00016: -2.1080525 -2.1067022 -2.1066885 -1.3804745 -1.3240723 :EIG00021: -1.1440878 -1.1440878 -1.1403321 -1.1397721 -1.1397721 :EIG00026: -1.1152423 -0.4282474 -0.3426674 -0.0378472 -0.0378472 :EIG00031: -0.0325257 0.0048234 0.0713468 0.0713468 0.1092613 :EIG00036: 0.1554788 0.1937652 0.1937652 0.2364316 0.2812462 :EIG00041: 0.2812462 0.3474950 0.3743037 0.3968080 0.4202888 :EIG00046: 0.4202888 0.4430277 0.4999283 0.6146852 0.6146852 :EIG00051: 0.6698242 0.6781652 0.7186520 0.7204629 0.7809543 :EIG00056: 0.7987544 0.8183812 0.8676183 0.8676183 0.8756600 :EIG00061: 0.8789434 0.8789434 0.9241177 0.9281851 1.0159461 :EIG00066: 1.0245369 1.0245369 1.1678542 1.2415168 1.2550354 :EIG00071: 1.2550354 1.2800677 1.4454324 1.4479098 1.4505183 :EIG00076: 1.4505183 1.4629605 1.4629605 1.5031564 1.5626016 :EIG00081: 1.6046919 1.6798312 1.7251834 1.7284522 1.7284522 :EIG00086: 1.7958945 1.8118187 1.8118187 1.8264831 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.179877 0.226464 2.00000000 :BAN00039: 39 0.204621 0.282315 2.00000000 :BAN00040: 40 0.225767 0.283069 2.00000000 :BAN00041: 41 0.260502 0.314837 2.00000000 :BAN00042: 42 0.282225 0.350014 2.00000000 :BAN00043: 43 0.285970 0.386154 2.00000000 :BAN00044: 44 0.290212 0.396815 2.00000000 :BAN00045: 45 0.345062 0.420780 1.91257829 :BAN00046: 46 0.345062 0.420780 1.87521392 :BAN00047: 47 0.374748 0.507870 0.11778642 :BAN00048: 48 0.374946 0.522312 0.09441825 :BAN00049: 49 0.467262 0.614685 0.00000000 :BAN00050: 50 0.467262 0.614685 0.00000000 :BAN00051: 51 0.659862 0.741205 0.00000000 :BAN00052: 52 0.676548 0.760769 0.00000000 :BAN00053: 53 0.716096 0.786181 0.00000000 Energy to separate low and high energystates: -0.11077 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89712 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49573 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.056943 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3950 6.4447 6.1819 0.0280 2.1290 4.3158 0.0000 1.3091 1.2524 1.1910 2.4294 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0909 -0.3917 6.0635 -3.4483 0.0737 -0.3790 0.0061 -0.6143 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3041 0.1657 0.3812 0.1991 6.1082 0.3291 0.0220 0.2461 :VZZ001: EFG INSIDE SPHERE 1 = 0.638322 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.789278 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1707 1.592010.0140 0.0103 0.5470 1.0449 0.0000 2.0029 2.0048 2.0027 4.0036 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0825 -0.3482 0.0110 -0.5184 9.9573 -2.1081 0.0003 -2.3540 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0882 0.1770 1.5809 0.2029 0.0567 0.3106 0.0101 0.3266 :VZZ002: EFG INSIDE SPHERE 2 = -4.299833 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892578 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7078 0.1836 0.0098 1.9024 3.8054 0.0000 0.0231 0.0321 0.0359 0.0926 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5335 5.6112 -1.1409 0.0056 -0.9343 0.0009 -1.1964 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0965 0.0966 0.0807 0.1781 0.1370 0.0089 0.0662 :VZZ003: EFG INSIDE SPHERE 3 = -0.002701 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346374 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3599 0.0213 0.0067 1.7758 3.5841 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3398 0.0405 -1.1526 0.0117 -1.2803 0.0048 -1.3063 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0094 0.1427 5.3194 0.0088 0.0096 0.1447 0.0019 0.1052 :VZZ004: EFG INSIDE SPHERE 4 = 1.333209 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.919627324 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.424647059 = 26.2014766564 sum_i Sigma_oo(i)*n(i)/2= 82.0919586859 *n/2= 82.0167305619 :EORB -0.675023883612 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.386045408 Ry :2S 001: 2S -59.311497942 Ry :2PP001: 2P* -51.013570660 Ry :2P 001: 2P -50.096160197 Ry :3S 001: 3S -5.981217981 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 633.118 0.000 0.000 -633.118 :1S 002: 1S -860.211264044 Ry :2S 002: 2S -108.344564096 Ry :2PP002: 2P* -96.700997890 Ry :2P 002: 2P -94.013729231 Ry :3S 002: 3S -13.102006054 Ry :3PP002: 3P* -9.190985243 Ry :3P 002: 3P -8.821949815 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 98.564 0.000 0.000 98.564 :1S 003: 1S -289.309100132 Ry :2S 003: 2S -29.513107444 Ry :2PP003: 2P* -23.841756583 Ry :2P 003: 2P -23.570720762 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.775577385 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.004721 0.000000 14883.088296 14889.093017 :RTO002: 2 38.993390 0.000000 34991.539768 35030.533158 :RTO003: 3 61.131341 0.000000 6037.072488 6098.203829 :RTO004: 4 23.385713 0.000000 439.212765 462.598478 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8295821 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0560088 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7884178 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8925782 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3463743 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8299253 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0547716 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7902582 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8934221 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3465854 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0090046 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0017279 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006551 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001689 :DIS : CHARGE DISTANCE ( 0.0090046 for atom 1 spin 1) 0.0028891 :BIG check (qbig,qrms,qtot) 0.300D-02 0.325D-02 0.289D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95197 DISTAN 0.0016309 :CHARG: CLM CHARGE TOTAL 4.31711 DISTAN 0.0027718 :REDuction and DMIX in Broyd: 1.0935 0.2000 :INFO : Dynamic rescale 0.433D+01 :INFO : Number of Memory Steps 8 Skipping 2 :INFO : Reduction 70.1307 Expected 0.3593 Next 0.0089 All 55.6560 :INFO : Bounds 0.100D+00 0.200D+00 0.112D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 4.333 RED 70.131 PRED 0.359 NEXT 0.009 :INFO : DMIXM and Projections 0.100D+00 0.891D-02 :DIRP : |BROYD|= 0.581D-03 |PRATT|= 0.260D-02 ANGLE= 31.6 DEGREES :DIRB : |BROYD|= 0.227D-02 |PRATT|= 0.119D-01 ANGLE= 27.1 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8299149 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0548059 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7902321 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8934163 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3465884 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.894877 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 187.289 0.000 0.000 187.289 partial forces :FOR003: 3.ATOM 3.509 0.000 0.000 -3.509 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 187.289 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.509 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 187.289000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.509000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE486:486. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.38941E+00 :EFG001: EFG = 1.20729 *10**21 V / m**2 V20 TOT/SRF= 1.04555 -0.02449 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.60365 0.00000 0.00000 -0.60365 0.00000 0.00000 0.00000 -0.60365 0.00000 0.00000 -0.60365 0.00000 0.00000 0.00000 1.20729 0.00000 0.00000 1.20729 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17741E+00 :EFG002: EFG = -4.19546 *10**21 V / m**2 V20 TOT/SRF= -3.63337 -0.01248 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.09773 0.00000 0.00000 2.09773 0.00000 0.00000 0.00000 2.09773 0.00000 0.00000 2.09773 0.00000 0.00000 0.00000 -4.19546 0.00000 0.00000 -4.19546 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10683E+00 :EFG003: EFG = 0.01487 *10**21 V / m**2 V20 TOT/SRF= 0.01288 -0.00893 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00744 0.00000 0.00000 -0.00744 0.00000 0.00000 0.00000 -0.00744 0.00000 0.00000 -0.00744 0.00000 0.00000 0.00000 0.01487 0.00000 0.00000 0.01487 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51582E+00 :EFG004: EFG = 1.31438 *10**21 V / m**2 V20 TOT/SRF= 1.13829 -0.01575 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65719 0.00000 0.00000 -0.65719 0.00000 0.00000 0.00000 -0.65719 0.00000 0.00000 -0.65719 0.00000 0.00000 0.00000 1.31438 0.00000 0.00000 1.31438 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 820.095 0.000 0.000 820.095 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 102.041 0.000 0.000 -102.041 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4152142E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4152142E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3885568E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3885568E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312284E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312284E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1108560E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1108560E-01 :DEN : DENSITY INTEGRALS = -7306.550264 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.52185 0.20623 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.29017 -0.52185 -0.76832 v5,v5c,v5x -0.51859 0.20623 -0.72482 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14905 0.74884 -0.59980 v5,v5c,v5x 0.14905 0.74884 -0.59980 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4945 E(BOTTOM)= -3.532 E(TOP)= -3.457 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1220 E(BOTTOM)= -2.184 E(TOP)= -2.060 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5950 E(BOTTOM)= -2.922 E(TOP)= -2.268 LOCAL ORBITAL :E1_0003: E( 1)= -1.1910 E(BOTTOM)= -1.670 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3900 E(BOTTOM)= -1.648 E(TOP)= -1.132 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4926592 -3.4926592 -3.4862626 -3.4862626 -3.4849834 :EIG00006: -3.4835718 -2.5397844 -2.5370408 -2.1093579 -2.1091942 :EIG00011: -2.1083865 -2.1083861 -2.1081390 -2.1081390 -2.1080604 :EIG00016: -2.1080604 -2.1067095 -2.1066958 -1.3804887 -1.3240867 :EIG00021: -1.1441057 -1.1441057 -1.1403453 -1.1397901 -1.1397901 :EIG00026: -1.1152556 -0.4282372 -0.3426647 -0.0378612 -0.0378612 :EIG00031: -0.0325387 0.0048081 0.0713327 0.0713327 0.1092688 :EIG00036: 0.1554819 0.1937725 0.1937725 0.2364270 0.2812530 :EIG00041: 0.2812530 0.3475045 0.3743076 0.3967973 0.4202939 :EIG00046: 0.4202939 0.4430109 0.4999250 0.6146800 0.6146800 :EIG00051: 0.6698254 0.6781558 0.7186481 0.7204561 0.7809373 :EIG00056: 0.7987423 0.8183641 0.8676106 0.8676106 0.8756520 :EIG00061: 0.8789328 0.8789328 0.9241113 0.9281923 1.0159449 :EIG00066: 1.0245361 1.0245361 1.1678527 1.2415182 1.2550339 :EIG00071: 1.2550339 1.2800551 1.4454331 1.4479159 1.4505241 :EIG00076: 1.4505241 1.4629540 1.4629540 1.5031519 1.5626084 :EIG00081: 1.6046919 1.6798263 1.7251847 1.7284514 1.7284514 :EIG00086: 1.7958811 1.8118168 1.8118168 1.8264863 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.179885 0.226466 2.00000000 :BAN00039: 39 0.204627 0.282320 2.00000000 :BAN00040: 40 0.225772 0.283078 2.00000000 :BAN00041: 41 0.260500 0.314835 2.00000000 :BAN00042: 42 0.282232 0.350022 2.00000000 :BAN00043: 43 0.285975 0.386157 2.00000000 :BAN00044: 44 0.290220 0.396805 2.00000000 :BAN00045: 45 0.345067 0.420785 1.91255442 :BAN00046: 46 0.345067 0.420785 1.87521190 :BAN00047: 47 0.374751 0.507868 0.11778807 :BAN00048: 48 0.374949 0.522310 0.09442566 :BAN00049: 49 0.467257 0.614680 0.00000000 :BAN00050: 50 0.467257 0.614680 0.00000000 :BAN00051: 51 0.659852 0.741199 0.00000000 :BAN00052: 52 0.676538 0.760762 0.00000000 :BAN00053: 53 0.716100 0.786173 0.00000000 Energy to separate low and high energystates: -0.11079 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89711 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49573 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.056947 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3950 6.4447 6.1820 0.0280 2.1290 4.3158 0.0000 1.3091 1.2525 1.1910 2.4293 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0909 -0.3917 6.0635 -3.4483 0.0737 -0.3790 0.0061 -0.6143 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3041 0.1657 0.3812 0.1991 6.1082 0.3291 0.0220 0.2461 :VZZ001: EFG INSIDE SPHERE 1 = 0.645699 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.789286 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1707 1.592010.0140 0.0103 0.5470 1.0450 0.0000 2.0029 2.0048 2.0027 4.0036 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0825 -0.3482 0.0110 -0.5185 9.9573 -2.1081 0.0003 -2.3541 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0882 0.1770 1.5810 0.2029 0.0567 0.3106 0.0101 0.3266 :VZZ002: EFG INSIDE SPHERE 2 = -4.299029 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892590 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7078 0.1836 0.0098 1.9024 3.8054 0.0000 0.0231 0.0321 0.0359 0.0926 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5335 5.6112 -1.1409 0.0056 -0.9343 0.0009 -1.1964 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0965 0.0966 0.0807 0.1781 0.1370 0.0089 0.0662 :VZZ003: EFG INSIDE SPHERE 3 = -0.002915 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346377 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3599 0.0213 0.0067 1.7758 3.5841 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3398 0.0405 -1.1525 0.0117 -1.2804 0.0048 -1.3063 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0094 0.1427 5.3194 0.0088 0.0096 0.1447 0.0019 0.1052 :VZZ004: EFG INSIDE SPHERE 4 = 1.333277 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.920288675 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.424647059 = 26.2014766564 sum_i Sigma_oo(i)*n(i)/2= 82.0919586859 *n/2= 82.0167305619 :EORB -0.675023883612 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.386107203 Ry :2S 001: 2S -59.311553806 Ry :2PP001: 2P* -51.013627851 Ry :2P 001: 2P -50.096217259 Ry :3S 001: 3S -5.981230409 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 632.934 0.000 0.000 -632.934 :1S 002: 1S -860.211282053 Ry :2S 002: 2S -108.344578649 Ry :2PP002: 2P* -96.701013013 Ry :2P 002: 2P -94.013744279 Ry :3S 002: 3S -13.102014977 Ry :3PP002: 3P* -9.190994128 Ry :3P 002: 3P -8.821958603 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 98.555 0.000 0.000 98.555 :1S 003: 1S -289.309116896 Ry :2S 003: 2S -29.513124368 Ry :2PP003: 2P* -23.841773490 Ry :2P 003: 2P -23.570737669 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.775591543 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.004487 0.000000 14883.089371 14889.093858 :RTO002: 2 38.993483 0.000000 34991.540055 35030.533538 :RTO003: 3 61.131394 0.000000 6037.072547 6098.203941 :RTO004: 4 23.385717 0.000000 439.212767 462.598483 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8295318 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0560126 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7884257 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8925894 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3463766 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8299149 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0548059 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7902321 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8934163 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3465884 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0087972 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0016979 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006415 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001698 :DIS : CHARGE DISTANCE ( 0.0087972 for atom 1 spin 1) 0.0028266 :BIG check (qbig,qrms,qtot) 0.293D-02 0.318D-02 0.283D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95214 DISTAN 0.0015933 :CHARG: CLM CHARGE TOTAL 4.31711 DISTAN 0.0027041 :REDuction and DMIX in Broyd: 1.0937 0.2000 :INFO : Dynamic rescale 0.436D+01 :INFO : Number of Memory Steps 8 Skipping 3 :INFO : Reduction 0.9763 Expected 0.0089 Next 0.0036 All 0.9756 :INFO : Bounds 0.102D+00 0.200D+00 0.274D+02 0.102D+00 :DIRM : MEMORY 8/8 RESCALE 4.357 RED 0.976 PRED 0.009 NEXT 0.004 :INFO : DMIXM and Projections 0.102D+00 0.365D-02 :DIRP : |BROYD|= 0.737D-03 |PRATT|= 0.262D-02 ANGLE= 148.1 DEGREES :DIRB : |BROYD|= 0.285D-02 |PRATT|= 0.119D-01 ANGLE= 151.3 DEGREES MSEC1 MIXING SCHEME WITH 0.102 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8298898 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0547810 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7902690 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8934199 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3465851 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.894873 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 187.161 0.000 0.000 187.161 partial forces :FOR003: 3.ATOM 3.486 0.000 0.000 -3.486 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 187.161 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.486 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 187.161000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.486000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE487:487. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.38936E+00 :EFG001: EFG = 1.20818 *10**21 V / m**2 V20 TOT/SRF= 1.04632 -0.02451 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.60409 0.00000 0.00000 -0.60409 0.00000 0.00000 0.00000 -0.60409 0.00000 0.00000 -0.60409 0.00000 0.00000 0.00000 1.20818 0.00000 0.00000 1.20818 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17740E+00 :EFG002: EFG = -4.19082 *10**21 V / m**2 V20 TOT/SRF= -3.62936 -0.01248 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.09541 0.00000 0.00000 2.09541 0.00000 0.00000 0.00000 2.09541 0.00000 0.00000 2.09541 0.00000 0.00000 0.00000 -4.19082 0.00000 0.00000 -4.19082 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10685E+00 :EFG003: EFG = 0.01672 *10**21 V / m**2 V20 TOT/SRF= 0.01448 -0.00888 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00836 0.00000 0.00000 -0.00836 0.00000 0.00000 0.00000 -0.00836 0.00000 0.00000 -0.00836 0.00000 0.00000 0.00000 0.01672 0.00000 0.00000 0.01672 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51585E+00 :EFG004: EFG = 1.31420 *10**21 V / m**2 V20 TOT/SRF= 1.13813 -0.01576 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65710 0.00000 0.00000 -0.65710 0.00000 0.00000 0.00000 -0.65710 0.00000 0.00000 -0.65710 0.00000 0.00000 0.00000 1.31420 0.00000 0.00000 1.31420 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 821.187 0.000 0.000 821.187 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 101.991 0.000 0.000 -101.991 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4150337E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4150337E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3885166E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3885166E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312260E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312260E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1108677E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1108677E-01 :DEN : DENSITY INTEGRALS = -7306.554207 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.52189 0.20625 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.29021 -0.52189 -0.76831 v5,v5c,v5x -0.51857 0.20625 -0.72482 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14905 0.74884 -0.59979 v5,v5c,v5x 0.14905 0.74884 -0.59979 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4945 E(BOTTOM)= -3.532 E(TOP)= -3.457 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1220 E(BOTTOM)= -2.184 E(TOP)= -2.060 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5950 E(BOTTOM)= -2.922 E(TOP)= -2.268 LOCAL ORBITAL :E1_0003: E( 1)= -1.1910 E(BOTTOM)= -1.670 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3900 E(BOTTOM)= -1.648 E(TOP)= -1.132 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4926410 -3.4926410 -3.4862441 -3.4862441 -3.4849982 :EIG00006: -3.4835867 -2.5397633 -2.5370198 -2.1093337 -2.1091699 :EIG00011: -2.1083623 -2.1083619 -2.1081152 -2.1081152 -2.1080366 :EIG00016: -2.1080366 -2.1066858 -2.1066720 -1.3804681 -1.3240660 :EIG00021: -1.1440831 -1.1440831 -1.1403282 -1.1397674 -1.1397674 :EIG00026: -1.1152383 -0.4282530 -0.3426691 -0.0378404 -0.0378404 :EIG00031: -0.0325202 0.0048298 0.0713531 0.0713531 0.1092596 :EIG00036: 0.1554751 0.1937592 0.1937592 0.2364286 0.2812405 :EIG00041: 0.2812405 0.3474882 0.3743016 0.3968064 0.4202833 :EIG00046: 0.4202833 0.4430278 0.4999311 0.6146849 0.6146849 :EIG00051: 0.6698226 0.6781671 0.7186489 0.7204637 0.7809600 :EIG00056: 0.7987588 0.8183865 0.8676195 0.8676195 0.8756651 :EIG00061: 0.8789458 0.8789458 0.9241214 0.9281802 1.0159444 :EIG00066: 1.0245379 1.0245379 1.1678538 1.2415189 1.2550364 :EIG00071: 1.2550364 1.2800756 1.4454284 1.4479047 1.4505145 :EIG00076: 1.4505145 1.4629631 1.4629631 1.5031570 1.5625970 :EIG00081: 1.6046917 1.6798326 1.7251815 1.7284514 1.7284514 :EIG00086: 1.7959023 1.8118194 1.8118194 1.8264807 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.179871 0.226461 2.00000000 :BAN00039: 39 0.204616 0.282311 2.00000000 :BAN00040: 40 0.225762 0.283062 2.00000000 :BAN00041: 41 0.260498 0.314833 2.00000000 :BAN00042: 42 0.282218 0.350007 2.00000000 :BAN00043: 43 0.285965 0.386152 2.00000000 :BAN00044: 44 0.290211 0.396814 2.00000000 :BAN00045: 45 0.345057 0.420774 1.91258502 :BAN00046: 46 0.345057 0.420774 1.87521816 :BAN00047: 47 0.374743 0.507869 0.11778461 :BAN00048: 48 0.374941 0.522312 0.09441220 :BAN00049: 49 0.467259 0.614685 0.00000000 :BAN00050: 50 0.467259 0.614685 0.00000000 :BAN00051: 51 0.659865 0.741205 0.00000000 :BAN00052: 52 0.676550 0.760770 0.00000000 :BAN00053: 53 0.716091 0.786183 0.00000000 Energy to separate low and high energystates: -0.11077 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89711 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49573 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.056972 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3950 6.4447 6.1819 0.0280 2.1290 4.3158 0.0000 1.3091 1.2524 1.1909 2.4294 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0909 -0.3917 6.0635 -3.4483 0.0737 -0.3790 0.0061 -0.6143 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3041 0.1657 0.3812 0.1991 6.1082 0.3291 0.0220 0.2461 :VZZ001: EFG INSIDE SPHERE 1 = 0.636122 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.789262 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1707 1.592010.0140 0.0103 0.5470 1.0449 0.0000 2.0029 2.0048 2.0027 4.0036 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0825 -0.3482 0.0110 -0.5184 9.9573 -2.1081 0.0003 -2.3540 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0882 0.1770 1.5809 0.2029 0.0567 0.3106 0.0101 0.3266 :VZZ002: EFG INSIDE SPHERE 2 = -4.299157 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892574 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7078 0.1836 0.0098 1.9024 3.8054 0.0000 0.0231 0.0321 0.0359 0.0926 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5335 5.6112 -1.1409 0.0056 -0.9343 0.0009 -1.1964 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0965 0.0966 0.0807 0.1781 0.1370 0.0089 0.0662 :VZZ003: EFG INSIDE SPHERE 3 = -0.002548 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346375 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3599 0.0213 0.0067 1.7758 3.5841 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3398 0.0405 -1.1526 0.0117 -1.2803 0.0048 -1.3063 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0094 0.1427 5.3194 0.0088 0.0096 0.1447 0.0019 0.1052 :VZZ004: EFG INSIDE SPHERE 4 = 1.333259 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.919285060 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.424647059 = 26.2014766564 sum_i Sigma_oo(i)*n(i)/2= 82.0919586859 *n/2= 82.0167305619 :EORB -0.675023883612 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.386057910 Ry :2S 001: 2S -59.311503548 Ry :2PP001: 2P* -51.013577151 Ry :2P 001: 2P -50.096166609 Ry :3S 001: 3S -5.981219713 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 633.583 0.000 0.000 -633.583 :1S 002: 1S -860.211227516 Ry :2S 002: 2S -108.344532208 Ry :2PP002: 2P* -96.700965076 Ry :2P 002: 2P -94.013696541 Ry :3S 002: 3S -13.101989113 Ry :3PP002: 3P* -9.190968503 Ry :3P 002: 3P -8.821933389 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 98.475 0.000 0.000 98.475 :1S 003: 1S -289.309094077 Ry :2S 003: 2S -29.513102419 Ry :2PP003: 2P* -23.841751446 Ry :2P 003: 2P -23.570715632 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.775579245 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.004794 0.000000 14883.088360 14889.093155 :RTO002: 2 38.993301 0.000000 34991.539304 35030.532606 :RTO003: 3 61.131325 0.000000 6037.072478 6098.203802 :RTO004: 4 23.385736 0.000000 439.212778 462.598514 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8295635 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0560375 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7884026 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8925737 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3463748 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8298898 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0547810 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7902690 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8934199 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3465851 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0090426 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0017395 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006567 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001630 :DIS : CHARGE DISTANCE ( 0.0090426 for atom 1 spin 1) 0.0029004 :BIG check (qbig,qrms,qtot) 0.301D-02 0.326D-02 0.290D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95193 DISTAN 0.0016412 :CHARG: CLM CHARGE TOTAL 4.31710 DISTAN 0.0027854 :REDuction and DMIX in Broyd: 1.0935 0.2000 :INFO : Dynamic rescale 0.441D+01 :INFO : Number of Memory Steps 8 Skipping 4 :INFO : Reduction 1.0301 Expected 0.0036 Next 0.0059 All 1.0301 :INFO : Bounds 0.995D-01 0.200D+00 0.170D+02 0.995D-01 :DIRM : MEMORY 8/8 RESCALE 4.411 RED 1.030 PRED 0.004 NEXT 0.006 :INFO : DMIXM and Projections 0.995D-01 0.589D-02 :DIRP : |BROYD|= 0.420D-03 |PRATT|= 0.266D-02 ANGLE= 151.7 DEGREES :DIRB : |BROYD|= 0.161D-02 |PRATT|= 0.119D-01 ANGLE= 160.6 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8298986 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0547400 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7903007 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8934280 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3465820 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.894885 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 187.604 0.000 0.000 187.604 partial forces :FOR003: 3.ATOM 3.516 0.000 0.000 -3.516 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 187.604 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.516 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 187.604000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.516000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE488:488. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.38932E+00 :EFG001: EFG = 1.21366 *10**21 V / m**2 V20 TOT/SRF= 1.05106 -0.02452 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.60683 0.00000 0.00000 -0.60683 0.00000 0.00000 0.00000 -0.60683 0.00000 0.00000 -0.60683 0.00000 0.00000 0.00000 1.21366 0.00000 0.00000 1.21366 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17740E+00 :EFG002: EFG = -4.18540 *10**21 V / m**2 V20 TOT/SRF= -3.62466 -0.01245 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.09270 0.00000 0.00000 2.09270 0.00000 0.00000 0.00000 2.09270 0.00000 0.00000 2.09270 0.00000 0.00000 0.00000 -4.18540 0.00000 0.00000 -4.18540 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10686E+00 :EFG003: EFG = 0.01743 *10**21 V / m**2 V20 TOT/SRF= 0.01509 -0.00885 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00871 0.00000 0.00000 -0.00871 0.00000 0.00000 0.00000 -0.00871 0.00000 0.00000 -0.00871 0.00000 0.00000 0.00000 0.01743 0.00000 0.00000 0.01743 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51586E+00 :EFG004: EFG = 1.31452 *10**21 V / m**2 V20 TOT/SRF= 1.13841 -0.01577 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65726 0.00000 0.00000 -0.65726 0.00000 0.00000 0.00000 -0.65726 0.00000 0.00000 -0.65726 0.00000 0.00000 0.00000 1.31452 0.00000 0.00000 1.31452 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 821.204 0.000 0.000 821.204 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 101.982 0.000 0.000 -101.982 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4149420E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4149420E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3885106E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3885106E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312256E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312256E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1108735E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1108735E-01 :DEN : DENSITY INTEGRALS = -7306.556827 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.52192 0.20626 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.29023 -0.52192 -0.76831 v5,v5c,v5x -0.51856 0.20626 -0.72482 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14905 0.74884 -0.59980 v5,v5c,v5x 0.14905 0.74884 -0.59980 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4945 E(BOTTOM)= -3.532 E(TOP)= -3.457 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1220 E(BOTTOM)= -2.184 E(TOP)= -2.060 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5950 E(BOTTOM)= -2.922 E(TOP)= -2.268 LOCAL ORBITAL :E1_0003: E( 1)= -1.1910 E(BOTTOM)= -1.670 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3900 E(BOTTOM)= -1.648 E(TOP)= -1.132 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4926180 -3.4926180 -3.4862208 -3.4862208 -3.4850069 :EIG00006: -3.4835953 -2.5397464 -2.5370029 -2.1093286 -2.1091648 :EIG00011: -2.1083572 -2.1083567 -2.1081123 -2.1081123 -2.1080337 :EIG00016: -2.1080337 -2.1066837 -2.1066699 -1.3804545 -1.3240522 :EIG00021: -1.1440652 -1.1440652 -1.1403144 -1.1397495 -1.1397495 :EIG00026: -1.1152245 -0.4282606 -0.3426699 -0.0378273 -0.0378273 :EIG00031: -0.0325078 0.0048444 0.0713666 0.0713666 0.1092526 :EIG00036: 0.1554755 0.1937537 0.1937537 0.2364372 0.2812357 :EIG00041: 0.2812357 0.3474797 0.3742978 0.3968232 0.4202799 :EIG00046: 0.4202799 0.4430491 0.4999345 0.6146909 0.6146909 :EIG00051: 0.6698217 0.6781765 0.7186560 0.7204712 0.7809766 :EIG00056: 0.7987705 0.8184033 0.8676280 0.8676280 0.8756727 :EIG00061: 0.8789571 0.8789571 0.9241265 0.9281745 1.0159465 :EIG00066: 1.0245390 1.0245390 1.1678567 1.2415181 1.2550382 :EIG00071: 1.2550382 1.2800854 1.4454300 1.4479005 1.4505096 :EIG00076: 1.4505096 1.4629696 1.4629696 1.5031622 1.5625917 :EIG00081: 1.6046918 1.6798376 1.7251792 1.7284525 1.7284525 :EIG00086: 1.7959141 1.8118217 1.8118217 1.8264766 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.179865 0.226461 2.00000000 :BAN00039: 39 0.204611 0.282306 2.00000000 :BAN00040: 40 0.225760 0.283054 2.00000000 :BAN00041: 41 0.260505 0.314838 2.00000000 :BAN00042: 42 0.282214 0.350000 2.00000000 :BAN00043: 43 0.285961 0.386149 2.00000000 :BAN00044: 44 0.290204 0.396830 2.00000000 :BAN00045: 45 0.345054 0.420771 1.91260845 :BAN00046: 46 0.345054 0.420771 1.87521396 :BAN00047: 47 0.374741 0.507873 0.11777917 :BAN00048: 48 0.374939 0.522315 0.09439841 :BAN00049: 49 0.467268 0.614691 0.00000000 :BAN00050: 50 0.467268 0.614691 0.00000000 :BAN00051: 51 0.659875 0.741211 0.00000000 :BAN00052: 52 0.676559 0.760777 0.00000000 :BAN00053: 53 0.716088 0.786191 0.00000000 Energy to separate low and high energystates: -0.11075 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89711 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49573 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.056960 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3951 6.4448 6.1819 0.0280 2.1290 4.3158 0.0000 1.3092 1.2523 1.1909 2.4295 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0909 -0.3917 6.0635 -3.4483 0.0737 -0.3790 0.0061 -0.6143 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3041 0.1657 0.3812 0.1991 6.1082 0.3291 0.0220 0.2461 :VZZ001: EFG INSIDE SPHERE 1 = 0.626981 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.789257 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1707 1.592010.0140 0.0103 0.5470 1.0449 0.0000 2.0029 2.0048 2.0027 4.0036 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0825 -0.3482 0.0110 -0.5183 9.9573 -2.1081 0.0003 -2.3539 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0882 0.1770 1.5809 0.2029 0.0567 0.3106 0.0101 0.3266 :VZZ002: EFG INSIDE SPHERE 2 = -4.299997 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892564 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7078 0.1836 0.0098 1.9024 3.8054 0.0000 0.0231 0.0321 0.0359 0.0926 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5335 5.6112 -1.1408 0.0056 -0.9343 0.0009 -1.1964 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0965 0.0966 0.0807 0.1781 0.1370 0.0089 0.0662 :VZZ003: EFG INSIDE SPHERE 3 = -0.002456 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346371 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3599 0.0213 0.0067 1.7758 3.5841 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3398 0.0405 -1.1526 0.0117 -1.2803 0.0048 -1.3062 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0094 0.1427 5.3194 0.0088 0.0096 0.1447 0.0019 0.1052 :VZZ004: EFG INSIDE SPHERE 4 = 1.333228 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.918629904 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.424647059 = 26.2014766564 sum_i Sigma_oo(i)*n(i)/2= 82.0919586859 *n/2= 82.0167305619 :EORB -0.675023883612 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385975350 Ry :2S 001: 2S -59.311433503 Ry :2PP001: 2P* -51.013504716 Ry :2P 001: 2P -50.096094401 Ry :3S 001: 3S -5.981204238 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 633.570 0.000 0.000 -633.570 :1S 002: 1S -860.211230205 Ry :2S 002: 2S -108.344534859 Ry :2PP002: 2P* -96.700967908 Ry :2P 002: 2P -94.013699349 Ry :3S 002: 3S -13.101985491 Ry :3PP002: 3P* -9.190964835 Ry :3P 002: 3P -8.821929598 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 98.479 0.000 0.000 98.479 :1S 003: 1S -289.309077933 Ry :2S 003: 2S -29.513085225 Ry :2PP003: 2P* -23.841734361 Ry :2P 003: 2P -23.570698541 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.775558961 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.005026 0.000000 14883.087137 14889.092162 :RTO002: 2 38.993181 0.000000 34991.539403 35030.532584 :RTO003: 3 61.131266 0.000000 6037.072453 6098.203719 :RTO004: 4 23.385714 0.000000 439.212766 462.598480 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8296258 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0560257 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7883972 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8925638 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3463706 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8298986 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0547400 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7903007 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8934280 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3465820 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0092545 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0017786 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006707 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001667 :DIS : CHARGE DISTANCE ( 0.0092545 for atom 1 spin 1) 0.0029676 :BIG check (qbig,qrms,qtot) 0.308D-02 0.334D-02 0.297D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95184 DISTAN 0.0016708 :CHARG: CLM CHARGE TOTAL 4.31710 DISTAN 0.0028429 :REDuction and DMIX in Broyd: 1.0933 0.2000 :INFO : Dynamic rescale 0.451D+01 :INFO : Number of Memory Steps 8 Skipping 5 :INFO : Reduction 1.0193 Expected 0.0059 Next 0.0065 All 1.0205 :INFO : Bounds 0.975D-01 0.200D+00 0.154D+02 0.975D-01 :DIRM : MEMORY 8/8 RESCALE 4.511 RED 1.019 PRED 0.006 NEXT 0.007 :INFO : DMIXM and Projections 0.975D-01 0.651D-02 :DIRP : |BROYD|= 0.123D-02 |PRATT|= 0.271D-02 ANGLE= 20.6 DEGREES :DIRB : |BROYD|= 0.470D-02 |PRATT|= 0.119D-01 ANGLE= 24.1 DEGREES MSEC1 MIXING SCHEME WITH 0.098 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8299651 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0547948 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7902191 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8934159 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3465876 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.894886 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 187.634 0.000 0.000 187.634 partial forces :FOR003: 3.ATOM 3.503 0.000 0.000 -3.503 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 187.634 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.503 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 187.634000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.503000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE489:489. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.38941E+00 :EFG001: EFG = 1.20209 *10**21 V / m**2 V20 TOT/SRF= 1.04104 -0.02449 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.60104 0.00000 0.00000 -0.60104 0.00000 0.00000 0.00000 -0.60104 0.00000 0.00000 -0.60104 0.00000 0.00000 0.00000 1.20209 0.00000 0.00000 1.20209 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17741E+00 :EFG002: EFG = -4.19359 *10**21 V / m**2 V20 TOT/SRF= -3.63176 -0.01250 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.09680 0.00000 0.00000 2.09680 0.00000 0.00000 0.00000 2.09680 0.00000 0.00000 2.09680 0.00000 0.00000 0.00000 -4.19359 0.00000 0.00000 -4.19359 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10683E+00 :EFG003: EFG = 0.01495 *10**21 V / m**2 V20 TOT/SRF= 0.01295 -0.00893 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00747 0.00000 0.00000 -0.00747 0.00000 0.00000 0.00000 -0.00747 0.00000 0.00000 -0.00747 0.00000 0.00000 0.00000 0.01495 0.00000 0.00000 0.01495 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51582E+00 :EFG004: EFG = 1.31436 *10**21 V / m**2 V20 TOT/SRF= 1.13827 -0.01575 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65718 0.00000 0.00000 -0.65718 0.00000 0.00000 0.00000 -0.65718 0.00000 0.00000 -0.65718 0.00000 0.00000 0.00000 1.31436 0.00000 0.00000 1.31436 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 820.389 0.000 0.000 820.389 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 102.135 0.000 0.000 -102.135 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4150532E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4150532E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3885538E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3885538E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312266E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312266E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1108584E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1108584E-01 :DEN : DENSITY INTEGRALS = -7306.551473 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.52186 0.20624 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.29018 -0.52186 -0.76833 v5,v5c,v5x -0.51858 0.20624 -0.72482 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14905 0.74884 -0.59980 v5,v5c,v5x 0.14905 0.74884 -0.59980 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4945 E(BOTTOM)= -3.532 E(TOP)= -3.457 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1220 E(BOTTOM)= -2.184 E(TOP)= -2.060 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5950 E(BOTTOM)= -2.922 E(TOP)= -2.268 LOCAL ORBITAL :E1_0003: E( 1)= -1.1910 E(BOTTOM)= -1.670 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3900 E(BOTTOM)= -1.648 E(TOP)= -1.132 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4926666 -3.4926666 -3.4862700 -3.4862700 -3.4849728 :EIG00006: -3.4835612 -2.5397828 -2.5370393 -2.1093549 -2.1091912 :EIG00011: -2.1083836 -2.1083832 -2.1081353 -2.1081353 -2.1080566 :EIG00016: -2.1080566 -2.1067055 -2.1066917 -1.3804893 -1.3240877 :EIG00021: -1.1441041 -1.1441041 -1.1403438 -1.1397884 -1.1397884 :EIG00026: -1.1152544 -0.4282406 -0.3426675 -0.0378614 -0.0378614 :EIG00031: -0.0325394 0.0048073 0.0713319 0.0713319 0.1092686 :EIG00036: 0.1554767 0.1937708 0.1937708 0.2364170 0.2812507 :EIG00041: 0.2812507 0.3475076 0.3743105 0.3967879 0.4202931 :EIG00046: 0.4202931 0.4430006 0.4999239 0.6146798 0.6146798 :EIG00051: 0.6698247 0.6781573 0.7186450 0.7204556 0.7809389 :EIG00056: 0.7987436 0.8183656 0.8676105 0.8676105 0.8756525 :EIG00061: 0.8789333 0.8789333 0.9241129 0.9281912 1.0159441 :EIG00066: 1.0245343 1.0245343 1.1678529 1.2415174 1.2550334 :EIG00071: 1.2550334 1.2800571 1.4454299 1.4479132 1.4505231 :EIG00076: 1.4505231 1.4629535 1.4629535 1.5031512 1.5626093 :EIG00081: 1.6046925 1.6798267 1.7251849 1.7284507 1.7284507 :EIG00086: 1.7958833 1.8118159 1.8118159 1.8264858 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.179881 0.226463 2.00000000 :BAN00039: 39 0.204625 0.282320 2.00000000 :BAN00040: 40 0.225768 0.283077 2.00000000 :BAN00041: 41 0.260496 0.314829 2.00000000 :BAN00042: 42 0.282228 0.350025 2.00000000 :BAN00043: 43 0.285974 0.386159 2.00000000 :BAN00044: 44 0.290218 0.396795 2.00000000 :BAN00045: 45 0.345068 0.420784 1.91254957 :BAN00046: 46 0.345068 0.420784 1.87522451 :BAN00047: 47 0.374751 0.507867 0.11778931 :BAN00048: 48 0.374949 0.522308 0.09443661 :BAN00049: 49 0.467254 0.614680 0.00000000 :BAN00050: 50 0.467254 0.614680 0.00000000 :BAN00051: 51 0.659853 0.741200 0.00000000 :BAN00052: 52 0.676540 0.760762 0.00000000 :BAN00053: 53 0.716100 0.786173 0.00000000 Energy to separate low and high energystates: -0.11079 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89711 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49572 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.056953 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3950 6.4447 6.1820 0.0280 2.1290 4.3158 0.0000 1.3090 1.2525 1.1911 2.4293 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0909 -0.3917 6.0635 -3.4483 0.0737 -0.3790 0.0061 -0.6143 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3041 0.1657 0.3812 0.1991 6.1082 0.3291 0.0220 0.2461 :VZZ001: EFG INSIDE SPHERE 1 = 0.650922 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.789286 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1707 1.592010.0140 0.0103 0.5470 1.0450 0.0000 2.0029 2.0048 2.0027 4.0036 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0825 -0.3482 0.0110 -0.5185 9.9573 -2.1081 0.0003 -2.3541 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0882 0.1770 1.5810 0.2029 0.0567 0.3106 0.0101 0.3266 :VZZ002: EFG INSIDE SPHERE 2 = -4.298684 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892587 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7078 0.1836 0.0098 1.9024 3.8054 0.0000 0.0231 0.0321 0.0359 0.0926 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5335 5.6112 -1.1409 0.0056 -0.9343 0.0009 -1.1964 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0965 0.0966 0.0807 0.1781 0.1370 0.0089 0.0662 :VZZ003: EFG INSIDE SPHERE 3 = -0.002915 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346381 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3599 0.0213 0.0067 1.7758 3.5841 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3398 0.0405 -1.1526 0.0117 -1.2803 0.0048 -1.3063 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0094 0.1427 5.3194 0.0088 0.0096 0.1447 0.0019 0.1052 :VZZ004: EFG INSIDE SPHERE 4 = 1.333278 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.920298020 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.424647059 = 26.2014766564 sum_i Sigma_oo(i)*n(i)/2= 82.0919586859 *n/2= 82.0167305619 :EORB -0.675023883612 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.386049635 Ry :2S 001: 2S -59.311523914 Ry :2PP001: 2P* -51.013594298 Ry :2P 001: 2P -50.096184033 Ry :3S 001: 3S -5.981231455 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 633.137 0.000 0.000 -633.137 :1S 002: 1S -860.211259681 Ry :2S 002: 2S -108.344560175 Ry :2PP002: 2P* -96.700993657 Ry :2P 002: 2P -94.013725039 Ry :3S 002: 3S -13.102010928 Ry :3PP002: 3P* -9.190990174 Ry :3P 002: 3P -8.821954913 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 98.593 0.000 0.000 98.593 :1S 003: 1S -289.309113272 Ry :2S 003: 2S -29.513121852 Ry :2PP003: 2P* -23.841770852 Ry :2P 003: 2P -23.570735038 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.775601386 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.004525 0.000000 14883.088532 14889.093057 :RTO002: 2 38.993542 0.000000 34991.539569 35030.533111 :RTO003: 3 61.131382 0.000000 6037.072491 6098.203872 :RTO004: 4 23.385745 0.000000 439.212777 462.598523 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8295158 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0560191 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7884261 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8925865 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3463807 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8299651 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0547948 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7902191 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8934159 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3465876 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0088020 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0016773 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006433 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001611 :DIS : CHARGE DISTANCE ( 0.0088020 for atom 1 spin 1) 0.0028209 :BIG check (qbig,qrms,qtot) 0.293D-02 0.318D-02 0.282D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95206 DISTAN 0.0015863 :CHARG: CLM CHARGE TOTAL 4.31711 DISTAN 0.0026993 :REDuction and DMIX in Broyd: 1.0937 0.2000 :INFO : Dynamic rescale 0.451D+01 :INFO : Number of Memory Steps 8 Skipping 6 :INFO : Reduction 0.9495 Expected 0.0065 Next 0.0102 All 0.9495 :INFO : Bounds 0.103D+00 0.200D+00 0.979D+01 0.103D+00 :DIRM : MEMORY 8/8 RESCALE 4.511 RED 0.949 PRED 0.007 NEXT 0.010 :INFO : DMIXM and Projections 0.103D+00 0.102D-01 :DIRP : |BROYD|= 0.144D-02 |PRATT|= 0.271D-02 ANGLE= 17.7 DEGREES :DIRB : |BROYD|= 0.569D-02 |PRATT|= 0.119D-01 ANGLE= 27.4 DEGREES MSEC1 MIXING SCHEME WITH 0.103 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8301025 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0548316 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7901273 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8934006 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3465893 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.894872 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 187.252 0.000 0.000 187.252 partial forces :FOR003: 3.ATOM 3.542 0.000 0.000 -3.542 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 187.252 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.542 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 187.252000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.542000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE490:490. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.38954E+00 :EFG001: EFG = 1.18739 *10**21 V / m**2 V20 TOT/SRF= 1.02831 -0.02443 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.59369 0.00000 0.00000 -0.59369 0.00000 0.00000 0.00000 -0.59369 0.00000 0.00000 -0.59369 0.00000 0.00000 0.00000 1.18739 0.00000 0.00000 1.18739 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17742E+00 :EFG002: EFG = -4.19829 *10**21 V / m**2 V20 TOT/SRF= -3.63582 -0.01255 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.09914 0.00000 0.00000 2.09914 0.00000 0.00000 0.00000 2.09914 0.00000 0.00000 2.09914 0.00000 0.00000 0.00000 -4.19829 0.00000 0.00000 -4.19829 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10678E+00 :EFG003: EFG = 0.01220 *10**21 V / m**2 V20 TOT/SRF= 0.01057 -0.00902 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00610 0.00000 0.00000 -0.00610 0.00000 0.00000 0.00000 -0.00610 0.00000 0.00000 -0.00610 0.00000 0.00000 0.00000 0.01220 0.00000 0.00000 0.01220 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51576E+00 :EFG004: EFG = 1.31449 *10**21 V / m**2 V20 TOT/SRF= 1.13838 -0.01573 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65724 0.00000 0.00000 -0.65724 0.00000 0.00000 0.00000 -0.65724 0.00000 0.00000 -0.65724 0.00000 0.00000 0.00000 1.31449 0.00000 0.00000 1.31449 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 818.813 0.000 0.000 818.813 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 102.175 0.000 0.000 -102.175 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4149918E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4149918E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3886082E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3886082E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312265E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312265E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1108456E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1108456E-01 :DEN : DENSITY INTEGRALS = -7306.546471 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.52176 0.20618 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.29012 -0.52176 -0.76836 v5,v5c,v5x -0.51864 0.20618 -0.72482 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14905 0.74884 -0.59980 v5,v5c,v5x 0.14905 0.74884 -0.59980 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4945 E(BOTTOM)= -3.532 E(TOP)= -3.457 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1220 E(BOTTOM)= -2.184 E(TOP)= -2.060 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5950 E(BOTTOM)= -2.922 E(TOP)= -2.268 LOCAL ORBITAL :E1_0003: E( 1)= -1.1910 E(BOTTOM)= -1.670 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3900 E(BOTTOM)= -1.648 E(TOP)= -1.132 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4927115 -3.4927115 -3.4863156 -3.4863156 -3.4849197 :EIG00006: -3.4835082 -2.5398368 -2.5370932 -2.1093732 -2.1092094 :EIG00011: -2.1084021 -2.1084016 -2.1081506 -2.1081506 -2.1080720 :EIG00016: -2.1080720 -2.1067198 -2.1067060 -1.3805502 -1.3241504 :EIG00021: -1.1441607 -1.1441607 -1.1403897 -1.1398452 -1.1398452 :EIG00026: -1.1153017 -0.4282026 -0.3426532 -0.0379220 -0.0379220 :EIG00031: -0.0325926 0.0047445 0.0712705 0.0712705 0.1092955 :EIG00036: 0.1554888 0.1938034 0.1938034 0.2364060 0.2812815 :EIG00041: 0.2812815 0.3475513 0.3743320 0.3967590 0.4203205 :EIG00046: 0.4203205 0.4429555 0.4999122 0.6146749 0.6146749 :EIG00051: 0.6698330 0.6781319 0.7186421 0.7204345 0.7808839 :EIG00056: 0.7987040 0.8183115 0.8675850 0.8675850 0.8756221 :EIG00061: 0.8788989 0.8788989 0.9240905 0.9282163 1.0159407 :EIG00066: 1.0245315 1.0245315 1.1678502 1.2415195 1.2550287 :EIG00071: 1.2550287 1.2800139 1.4454408 1.4479386 1.4505451 :EIG00076: 1.4505451 1.4629315 1.4629315 1.5031374 1.5626372 :EIG00081: 1.6046909 1.6798114 1.7251962 1.7284507 1.7284507 :EIG00086: 1.7958304 1.8118121 1.8118121 1.8265016 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.179913 0.226474 2.00000000 :BAN00039: 39 0.204654 0.282346 2.00000000 :BAN00040: 40 0.225790 0.283116 2.00000000 :BAN00041: 41 0.260517 0.314829 2.00000000 :BAN00042: 42 0.282258 0.350066 2.00000000 :BAN00043: 43 0.286001 0.386177 2.00000000 :BAN00044: 44 0.290244 0.396766 2.00000000 :BAN00045: 45 0.345095 0.420812 1.91247745 :BAN00046: 46 0.345095 0.420812 1.87522971 :BAN00047: 47 0.374775 0.507867 0.11780630 :BAN00048: 48 0.374973 0.522307 0.09448654 :BAN00049: 49 0.467249 0.614675 0.00000000 :BAN00050: 50 0.467249 0.614675 0.00000000 :BAN00051: 51 0.659822 0.741189 0.00000000 :BAN00052: 52 0.676514 0.760744 0.00000000 :BAN00053: 53 0.716124 0.786148 0.00000000 Energy to separate low and high energystates: -0.11084 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89712 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49573 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.056897 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3950 6.4447 6.1820 0.0280 2.1289 4.3157 0.0000 1.3088 1.2528 1.1913 2.4290 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0909 -0.3917 6.0635 -3.4483 0.0737 -0.3790 0.0061 -0.6143 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3041 0.1657 0.3812 0.1991 6.1083 0.3291 0.0220 0.2461 :VZZ001: EFG INSIDE SPHERE 1 = 0.679489 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.789313 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1707 1.592010.0140 0.0103 0.5470 1.0450 0.0000 2.0029 2.0048 2.0027 4.0036 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0826 -0.3482 0.0110 -0.5186 9.9573 -2.1081 0.0003 -2.3543 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0882 0.1771 1.5810 0.2029 0.0567 0.3107 0.0100 0.3266 :VZZ002: EFG INSIDE SPHERE 2 = -4.298085 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892623 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7078 0.1837 0.0098 1.9024 3.8054 0.0000 0.0231 0.0321 0.0359 0.0926 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5336 5.6112 -1.1409 0.0056 -0.9342 0.0009 -1.1964 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0965 0.0966 0.0807 0.1781 0.1370 0.0089 0.0661 :VZZ003: EFG INSIDE SPHERE 3 = -0.003499 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346405 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3599 0.0213 0.0067 1.7758 3.5841 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3399 0.0405 -1.1525 0.0117 -1.2804 0.0048 -1.3063 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0094 0.1427 5.3194 0.0087 0.0096 0.1447 0.0019 0.1052 :VZZ004: EFG INSIDE SPHERE 4 = 1.333024 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.922044800 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.424647059 = 26.2014766564 sum_i Sigma_oo(i)*n(i)/2= 82.0919586859 *n/2= 82.0167305619 :EORB -0.675023883612 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.386071539 Ry :2S 001: 2S -59.311588668 Ry :2PP001: 2P* -51.013654895 Ry :2P 001: 2P -50.096244975 Ry :3S 001: 3S -5.981250923 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 632.301 0.000 0.000 -632.301 :1S 002: 1S -860.211282151 Ry :2S 002: 2S -108.344577964 Ry :2PP002: 2P* -96.701011910 Ry :2P 002: 2P -94.013743228 Ry :3S 002: 3S -13.102028948 Ry :3PP002: 3P* -9.191008050 Ry :3P 002: 3P -8.821972748 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 98.654 0.000 0.000 98.654 :1S 003: 1S -289.309169125 Ry :2S 003: 2S -29.513178203 Ry :2PP003: 2P* -23.841827165 Ry :2P 003: 2P -23.570791353 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.775671954 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.003912 0.000000 14883.089386 14889.093298 :RTO002: 2 38.993760 0.000000 34991.539675 35030.533435 :RTO003: 3 61.131568 0.000000 6037.072493 6098.204061 :RTO004: 4 23.385798 0.000000 439.212787 462.598584 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8294529 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0559630 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7884532 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8926228 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3464048 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8301025 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0548316 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7901273 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8934006 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3465893 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0082782 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0015689 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006040 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001448 :DIS : CHARGE DISTANCE ( 0.0082782 for atom 1 spin 1) 0.0026490 :BIG check (qbig,qrms,qtot) 0.276D-02 0.299D-02 0.265D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95225 DISTAN 0.0014858 :CHARG: CLM CHARGE TOTAL 4.31713 DISTAN 0.0025350 :REDuction and DMIX in Broyd: 1.0940 0.2000 :INFO : Dynamic rescale 0.462D+01 :INFO : Number of Memory Steps 8 Skipping 7 :INFO : Reduction 0.9379 Expected 0.0102 Next 0.0097 All 0.9390 :INFO : Bounds 0.109D+00 0.200D+00 0.103D+02 0.109D+00 :DIRM : MEMORY 8/8 RESCALE 4.624 RED 0.938 PRED 0.010 NEXT 0.010 :INFO : DMIXM and Projections 0.109D+00 0.968D-02 :DIRP : |BROYD|= 0.130D-02 |PRATT|= 0.277D-02 ANGLE= 17.0 DEGREES :DIRB : |BROYD|= 0.500D-02 |PRATT|= 0.119D-01 ANGLE= 23.2 DEGREES MSEC1 MIXING SCHEME WITH 0.109 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8301971 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0548769 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7900498 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8933829 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3465919 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.894844 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 186.512 0.000 0.000 186.512 partial forces :FOR003: 3.ATOM 3.521 0.000 0.000 -3.521 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 186.512 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.521 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 186.512000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.521000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE491:491. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.38966E+00 :EFG001: EFG = 1.17613 *10**21 V / m**2 V20 TOT/SRF= 1.01856 -0.02437 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.58807 0.00000 0.00000 -0.58807 0.00000 0.00000 0.00000 -0.58807 0.00000 0.00000 -0.58807 0.00000 0.00000 0.00000 1.17613 0.00000 0.00000 1.17613 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17744E+00 :EFG002: EFG = -4.20420 *10**21 V / m**2 V20 TOT/SRF= -3.64094 -0.01260 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.10210 0.00000 0.00000 2.10210 0.00000 0.00000 0.00000 2.10210 0.00000 0.00000 2.10210 0.00000 0.00000 0.00000 -4.20420 0.00000 0.00000 -4.20420 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10673E+00 :EFG003: EFG = 0.00983 *10**21 V / m**2 V20 TOT/SRF= 0.00851 -0.00910 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00491 0.00000 0.00000 -0.00491 0.00000 0.00000 0.00000 -0.00491 0.00000 0.00000 -0.00491 0.00000 0.00000 0.00000 0.00983 0.00000 0.00000 0.00983 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51571E+00 :EFG004: EFG = 1.31444 *10**21 V / m**2 V20 TOT/SRF= 1.13834 -0.01571 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65722 0.00000 0.00000 -0.65722 0.00000 0.00000 0.00000 -0.65722 0.00000 0.00000 -0.65722 0.00000 0.00000 0.00000 1.31444 0.00000 0.00000 1.31444 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 817.525 0.000 0.000 817.525 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 102.060 0.000 0.000 -102.060 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4149859E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4149859E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3886601E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3886601E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312266E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312266E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1108338E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1108338E-01 :DEN : DENSITY INTEGRALS = -7306.540815 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.52167 0.20613 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.29005 -0.52167 -0.76838 v5,v5c,v5x -0.51869 0.20613 -0.72482 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14905 0.74884 -0.59980 v5,v5c,v5x 0.14905 0.74884 -0.59980 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4950 E(BOTTOM)= -3.532 E(TOP)= -3.458 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1220 E(BOTTOM)= -2.184 E(TOP)= -2.060 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5950 E(BOTTOM)= -2.922 E(TOP)= -2.268 LOCAL ORBITAL :E1_0003: E( 1)= -1.1910 E(BOTTOM)= -1.670 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3900 E(BOTTOM)= -1.648 E(TOP)= -1.132 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4927583 -3.4927583 -3.4863625 -3.4863625 -3.4848860 :EIG00006: -3.4834744 -2.5398915 -2.5371478 -2.1093833 -2.1092196 :EIG00011: -2.1084123 -2.1084119 -2.1081574 -2.1081574 -2.1080788 :EIG00016: -2.1080788 -2.1067255 -2.1067117 -1.3806086 -1.3242103 :EIG00021: -1.1442178 -1.1442178 -1.1404364 -1.1399023 -1.1399023 :EIG00026: -1.1153496 -0.4281642 -0.3426369 -0.0379802 -0.0379802 :EIG00031: -0.0326433 0.0046845 0.0712117 0.0712117 0.1093214 :EIG00036: 0.1555009 0.1938307 0.1938307 0.2363960 0.2813093 :EIG00041: 0.2813093 0.3475832 0.3743458 0.3967298 0.4203416 :EIG00046: 0.4203416 0.4429113 0.4999026 0.6146676 0.6146676 :EIG00051: 0.6698415 0.6781049 0.7186377 0.7204134 0.7808294 :EIG00056: 0.7986644 0.8182579 0.8675590 0.8675590 0.8755934 :EIG00061: 0.8788641 0.8788641 0.9240683 0.9282380 1.0159358 :EIG00066: 1.0245308 1.0245308 1.1678467 1.2415234 1.2550250 :EIG00071: 1.2550250 1.2799732 1.4454513 1.4479638 1.4505653 :EIG00076: 1.4505653 1.4629107 1.4629107 1.5031236 1.5626618 :EIG00081: 1.6046883 1.6797957 1.7252069 1.7284507 1.7284507 :EIG00086: 1.7957783 1.8118094 1.8118094 1.8265167 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.179944 0.226487 2.00000000 :BAN00039: 39 0.204678 0.282365 2.00000000 :BAN00040: 40 0.225809 0.283148 2.00000000 :BAN00041: 41 0.260536 0.314827 2.00000000 :BAN00042: 42 0.282283 0.350095 2.00000000 :BAN00043: 43 0.286021 0.386188 2.00000000 :BAN00044: 44 0.290271 0.396737 2.00000000 :BAN00045: 45 0.345114 0.420833 1.91241067 :BAN00046: 46 0.345114 0.420833 1.87523467 :BAN00047: 47 0.374789 0.507865 0.11782456 :BAN00048: 48 0.374987 0.522305 0.09452219 :BAN00049: 49 0.467239 0.614668 0.00000000 :BAN00050: 50 0.467239 0.614668 0.00000000 :BAN00051: 51 0.659792 0.741175 0.00000000 :BAN00052: 52 0.676486 0.760724 0.00000000 :BAN00053: 53 0.716146 0.786124 0.00000000 Energy to separate low and high energystates: -0.11090 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89713 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49573 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.056899 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3950 6.4446 6.1821 0.0280 2.1289 4.3157 0.0000 1.3087 1.2530 1.1915 2.4288 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0909 -0.3917 6.0635 -3.4483 0.0737 -0.3789 0.0061 -0.6143 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3041 0.1657 0.3811 0.1992 6.1084 0.3292 0.0220 0.2461 :VZZ001: EFG INSIDE SPHERE 1 = 0.702889 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.789315 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1707 1.592010.0140 0.0103 0.5470 1.0450 0.0000 2.0029 2.0048 2.0027 4.0036 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0826 -0.3481 0.0110 -0.5188 9.9573 -2.1082 0.0003 -2.3545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0881 0.1771 1.5810 0.2029 0.0567 0.3107 0.0100 0.3266 :VZZ002: EFG INSIDE SPHERE 2 = -4.297062 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892657 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7078 0.1837 0.0098 1.9024 3.8054 0.0000 0.0231 0.0321 0.0359 0.0926 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5336 5.6113 -1.1410 0.0056 -0.9341 0.0009 -1.1964 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0965 0.0966 0.0807 0.1781 0.1370 0.0089 0.0661 :VZZ003: EFG INSIDE SPHERE 3 = -0.003973 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346425 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3599 0.0213 0.0067 1.7758 3.5841 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3399 0.0405 -1.1525 0.0117 -1.2804 0.0048 -1.3064 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1427 5.3194 0.0087 0.0096 0.1447 0.0019 0.1051 :VZZ004: EFG INSIDE SPHERE 4 = 1.332794 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.923760247 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.424647059 = 26.2014766564 sum_i Sigma_oo(i)*n(i)/2= 82.0919586859 *n/2= 82.0167305619 :EORB -0.675023883612 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.386159209 Ry :2S 001: 2S -59.311693757 Ry :2PP001: 2P* -51.013759314 Ry :2P 001: 2P -50.096349425 Ry :3S 001: 3S -5.981279128 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 631.633 0.000 0.000 -631.633 :1S 002: 1S -860.211296857 Ry :2S 002: 2S -108.344587823 Ry :2PP002: 2P* -96.701022312 Ry :2P 002: 2P -94.013753557 Ry :3S 002: 3S -13.102038208 Ry :3PP002: 3P* -9.191017221 Ry :3P 002: 3P -8.821981888 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 98.601 0.000 0.000 98.601 :1S 003: 1S -289.309226116 Ry :2S 003: 2S -29.513235689 Ry :2PP003: 2P* -23.841884616 Ry :2P 003: 2P -23.570848804 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.775738066 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.003311 0.000000 14883.090979 14889.094290 :RTO002: 2 38.993858 0.000000 34991.539811 35030.533669 :RTO003: 3 61.131758 0.000000 6037.072508 6098.204266 :RTO004: 4 23.385839 0.000000 439.212795 462.598634 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8293342 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0559653 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7884556 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8926570 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3464254 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8301971 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0548769 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7900498 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8933829 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3465919 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0077988 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0014937 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005648 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001328 :DIS : CHARGE DISTANCE ( 0.0077988 for atom 1 spin 1) 0.0024975 :BIG check (qbig,qrms,qtot) 0.260D-02 0.281D-02 0.250D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95244 DISTAN 0.0013966 :CHARG: CLM CHARGE TOTAL 4.31714 DISTAN 0.0023949 :REDuction and DMIX in Broyd: 1.0944 0.2000 :INFO : Dynamic rescale 0.457D+01 :INFO : Number of Memory Steps 8 Skipping 8 :INFO : Reduction 0.9424 Expected 0.0097 Next 0.0095 All 0.9445 :INFO : Bounds 0.116D+00 0.200D+00 0.105D+02 0.116D+00 :DIRM : MEMORY 8/8 RESCALE 4.570 RED 0.942 PRED 0.010 NEXT 0.010 :INFO : DMIXM and Projections 0.116D+00 0.953D-02 :DIRP : |BROYD|= 0.679D-03 |PRATT|= 0.272D-02 ANGLE= 161.4 DEGREES :DIRB : |BROYD|= 0.262D-02 |PRATT|= 0.119D-01 ANGLE= 153.2 DEGREES MSEC1 MIXING SCHEME WITH 0.116 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8301472 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0548549 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7900903 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8933907 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3465905 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.894822 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 185.892 0.000 0.000 185.892 partial forces :FOR003: 3.ATOM 3.459 0.000 0.000 -3.459 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 185.892 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.459 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 185.892000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.459000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE492:492. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.38960E+00 :EFG001: EFG = 1.18227 *10**21 V / m**2 V20 TOT/SRF= 1.02387 -0.02439 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.59113 0.00000 0.00000 -0.59113 0.00000 0.00000 0.00000 -0.59113 0.00000 0.00000 -0.59113 0.00000 0.00000 0.00000 1.18227 0.00000 0.00000 1.18227 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17743E+00 :EFG002: EFG = -4.20084 *10**21 V / m**2 V20 TOT/SRF= -3.63803 -0.01257 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.10042 0.00000 0.00000 2.10042 0.00000 0.00000 0.00000 2.10042 0.00000 0.00000 2.10042 0.00000 0.00000 0.00000 -4.20084 0.00000 0.00000 -4.20084 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10675E+00 :EFG003: EFG = 0.01112 *10**21 V / m**2 V20 TOT/SRF= 0.00963 -0.00906 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00556 0.00000 0.00000 -0.00556 0.00000 0.00000 0.00000 -0.00556 0.00000 0.00000 -0.00556 0.00000 0.00000 0.00000 0.01112 0.00000 0.00000 0.01112 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51573E+00 :EFG004: EFG = 1.31447 *10**21 V / m**2 V20 TOT/SRF= 1.13836 -0.01572 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65723 0.00000 0.00000 -0.65723 0.00000 0.00000 0.00000 -0.65723 0.00000 0.00000 -0.65723 0.00000 0.00000 0.00000 1.31447 0.00000 0.00000 1.31447 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 818.070 0.000 0.000 818.070 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 102.064 0.000 0.000 -102.064 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4149794E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4149794E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3886334E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3886334E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312264E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312264E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1108406E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1108406E-01 :DEN : DENSITY INTEGRALS = -7306.543240 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.52171 0.20615 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.29008 -0.52171 -0.76837 v5,v5c,v5x -0.51867 0.20615 -0.72482 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14905 0.74884 -0.59980 v5,v5c,v5x 0.14905 0.74884 -0.59980 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4945 E(BOTTOM)= -3.532 E(TOP)= -3.457 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1220 E(BOTTOM)= -2.184 E(TOP)= -2.060 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5950 E(BOTTOM)= -2.922 E(TOP)= -2.268 LOCAL ORBITAL :E1_0003: E( 1)= -1.1910 E(BOTTOM)= -1.670 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3900 E(BOTTOM)= -1.648 E(TOP)= -1.132 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4927350 -3.4927350 -3.4863395 -3.4863395 -3.4849065 :EIG00006: -3.4834951 -2.5398674 -2.5371237 -2.1093766 -2.1092128 :EIG00011: -2.1084055 -2.1084051 -2.1081525 -2.1081525 -2.1080739 :EIG00016: -2.1080739 -2.1067211 -2.1067074 -1.3805827 -1.3241837 :EIG00021: -1.1441924 -1.1441924 -1.1404161 -1.1398769 -1.1398769 :EIG00026: -1.1153288 -0.4281802 -0.3426427 -0.0379546 -0.0379546 :EIG00031: -0.0326205 0.0047113 0.0712377 0.0712377 0.1093098 :EIG00036: 0.1554969 0.1938183 0.1938183 0.2364036 0.2812973 :EIG00041: 0.2812973 0.3475663 0.3743378 0.3967459 0.4203317 :EIG00046: 0.4203317 0.4429348 0.4999076 0.6146714 0.6146714 :EIG00051: 0.6698382 0.6781168 0.7186409 0.7204231 0.7808537 :EIG00056: 0.7986820 0.8182820 0.8675706 0.8675706 0.8756063 :EIG00061: 0.8788796 0.8788796 0.9240778 0.9282278 1.0159378 :EIG00066: 1.0245321 1.0245321 1.1678483 1.2415221 1.2550271 :EIG00071: 1.2550271 1.2799915 1.4454479 1.4479534 1.4505563 :EIG00076: 1.4505563 1.4629204 1.4629204 1.5031301 1.5626502 :EIG00081: 1.6046890 1.6798027 1.7252025 1.7284510 1.7284510 :EIG00086: 1.7958007 1.8118113 1.8118113 1.8265102 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.179931 0.226483 2.00000000 :BAN00039: 39 0.204667 0.282356 2.00000000 :BAN00040: 40 0.225801 0.283133 2.00000000 :BAN00041: 41 0.260528 0.314830 2.00000000 :BAN00042: 42 0.282272 0.350079 2.00000000 :BAN00043: 43 0.286011 0.386182 2.00000000 :BAN00044: 44 0.290259 0.396753 2.00000000 :BAN00045: 45 0.345104 0.420823 1.91244628 :BAN00046: 46 0.345104 0.420823 1.87523187 :BAN00047: 47 0.374782 0.507867 0.11781880 :BAN00048: 48 0.374980 0.522307 0.09450305 :BAN00049: 49 0.467244 0.614671 0.00000000 :BAN00050: 50 0.467244 0.614671 0.00000000 :BAN00051: 51 0.659806 0.741181 0.00000000 :BAN00052: 52 0.676498 0.760733 0.00000000 :BAN00053: 53 0.716136 0.786135 0.00000000 Energy to separate low and high energystates: -0.11088 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89713 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49573 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.056906 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3950 6.4446 6.1821 0.0280 2.1289 4.3157 0.0000 1.3088 1.2529 1.1914 2.4289 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0909 -0.3917 6.0635 -3.4483 0.0737 -0.3789 0.0061 -0.6143 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3041 0.1657 0.3811 0.1991 6.1083 0.3292 0.0220 0.2461 :VZZ001: EFG INSIDE SPHERE 1 = 0.690181 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.789309 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1707 1.592010.0140 0.0103 0.5470 1.0450 0.0000 2.0029 2.0048 2.0027 4.0036 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0826 -0.3481 0.0110 -0.5187 9.9573 -2.1081 0.0003 -2.3543 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0882 0.1771 1.5810 0.2029 0.0567 0.3107 0.0100 0.3266 :VZZ002: EFG INSIDE SPHERE 2 = -4.297627 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892642 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7078 0.1837 0.0098 1.9024 3.8054 0.0000 0.0231 0.0321 0.0359 0.0926 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5336 5.6113 -1.1410 0.0056 -0.9342 0.0009 -1.1964 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0965 0.0966 0.0807 0.1781 0.1370 0.0089 0.0661 :VZZ003: EFG INSIDE SPHERE 3 = -0.003734 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346416 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3599 0.0213 0.0067 1.7758 3.5841 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3399 0.0405 -1.1525 0.0117 -1.2804 0.0048 -1.3064 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1427 5.3194 0.0087 0.0096 0.1447 0.0019 0.1052 :VZZ004: EFG INSIDE SPHERE 4 = 1.332870 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.922949795 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.424647059 = 26.2014766564 sum_i Sigma_oo(i)*n(i)/2= 82.0919586859 *n/2= 82.0167305619 :EORB -0.675023883612 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.386134515 Ry :2S 001: 2S -59.311653323 Ry :2PP001: 2P* -51.013720229 Ry :2P 001: 2P -50.096310232 Ry :3S 001: 3S -5.981266359 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 631.914 0.000 0.000 -631.914 :1S 002: 1S -860.211290765 Ry :2S 002: 2S -108.344583479 Ry :2PP002: 2P* -96.701017836 Ry :2P 002: 2P -94.013749099 Ry :3S 002: 3S -13.102032102 Ry :3PP002: 3P* -9.191011145 Ry :3P 002: 3P -8.821975790 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 98.594 0.000 0.000 98.594 :1S 003: 1S -289.309201571 Ry :2S 003: 2S -29.513210687 Ry :2PP003: 2P* -23.841859657 Ry :2P 003: 2P -23.570823844 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.775706876 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.003590 0.000000 14883.090415 14889.094005 :RTO002: 2 38.993766 0.000000 34991.539800 35030.533566 :RTO003: 3 61.131677 0.000000 6037.072499 6098.204176 :RTO004: 4 23.385815 0.000000 439.212788 462.598603 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8293834 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0559722 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7884491 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8926418 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3464156 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8301472 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0548549 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7900903 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8933907 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3465905 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0079822 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0015387 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005824 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001398 :DIS : CHARGE DISTANCE ( 0.0079822 for atom 1 spin 1) 0.0025608 :BIG check (qbig,qrms,qtot) 0.266D-02 0.288D-02 0.256D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95234 DISTAN 0.0014427 :CHARG: CLM CHARGE TOTAL 4.31713 DISTAN 0.0024531 :REDuction and DMIX in Broyd: 1.0943 0.2000 :INFO : Dynamic rescale 0.448D+01 :INFO : Number of Memory Steps 8 Skipping 9 :INFO : Reduction 1.0287 Expected 0.0095 Next 0.0095 All 1.0247 :INFO : Bounds 0.113D+00 0.200D+00 0.105D+02 0.113D+00 :DIRM : MEMORY 8/8 RESCALE 4.484 RED 1.029 PRED 0.010 NEXT 0.010 :INFO : DMIXM and Projections 0.113D+00 0.950D-02 :DIRP : |BROYD|= 0.237D-02 |PRATT|= 0.269D-02 ANGLE= 17.4 DEGREES :DIRB : |BROYD|= 0.928D-02 |PRATT|= 0.119D-01 ANGLE= 23.6 DEGREES MSEC1 MIXING SCHEME WITH 0.113 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8303107 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0549479 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7899385 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8933603 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3465979 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.894840 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 186.156 0.000 0.000 186.156 partial forces :FOR003: 3.ATOM 3.470 0.000 0.000 -3.470 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 186.156 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.470 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 186.156000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.470000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE493:493. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.38981E+00 :EFG001: EFG = 1.16127 *10**21 V / m**2 V20 TOT/SRF= 1.00569 -0.02430 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.58064 0.00000 0.00000 -0.58064 0.00000 0.00000 0.00000 -0.58064 0.00000 0.00000 -0.58064 0.00000 0.00000 0.00000 1.16127 0.00000 0.00000 1.16127 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17745E+00 :EFG002: EFG = -4.21231 *10**21 V / m**2 V20 TOT/SRF= -3.64796 -0.01267 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.10615 0.00000 0.00000 2.10615 0.00000 0.00000 0.00000 2.10615 0.00000 0.00000 2.10615 0.00000 0.00000 0.00000 -4.21231 0.00000 0.00000 -4.21231 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10667E+00 :EFG003: EFG = 0.00671 *10**21 V / m**2 V20 TOT/SRF= 0.00581 -0.00920 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.00335 0.00000 0.00000 -0.00335 0.00000 0.00000 0.00000 -0.00335 0.00000 0.00000 -0.00335 0.00000 0.00000 0.00000 0.00671 0.00000 0.00000 0.00671 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51564E+00 :EFG004: EFG = 1.31426 *10**21 V / m**2 V20 TOT/SRF= 1.13818 -0.01569 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65713 0.00000 0.00000 -0.65713 0.00000 0.00000 0.00000 -0.65713 0.00000 0.00000 -0.65713 0.00000 0.00000 0.00000 1.31426 0.00000 0.00000 1.31426 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 816.165 0.000 0.000 816.165 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 101.983 0.000 0.000 -101.983 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4149774E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4149774E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3887399E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3887399E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312260E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312260E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1108178E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1108178E-01 :DEN : DENSITY INTEGRALS = -7306.532927 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.52155 0.20607 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28997 -0.52155 -0.76842 v5,v5c,v5x -0.51875 0.20607 -0.72482 :VZERY:v0,v0c,v0x -0.71389 0.00000 -0.71389 v5,v5c,v5x -0.71389 0.00000 -0.71389 :VZERX:v0,v0c,v0x 0.14904 0.74884 -0.59979 v5,v5c,v5x 0.14904 0.74884 -0.59979 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4950 E(BOTTOM)= -3.532 E(TOP)= -3.458 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1220 E(BOTTOM)= -2.184 E(TOP)= -2.060 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5955 E(BOTTOM)= -2.923 E(TOP)= -2.268 LOCAL ORBITAL :E1_0003: E( 1)= -1.1910 E(BOTTOM)= -1.670 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3910 E(BOTTOM)= -1.648 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4928219 -3.4928219 -3.4864270 -3.4864270 -3.4848424 :EIG00006: -3.4834309 -2.5399591 -2.5372153 -2.1094058 -2.1092420 :EIG00011: -2.1084350 -2.1084346 -2.1081751 -2.1081751 -2.1080965 :EIG00016: -2.1080965 -2.1067414 -2.1067277 -1.3806774 -1.3242805 :EIG00021: -1.1442886 -1.1442886 -1.1404938 -1.1399733 -1.1399733 :EIG00026: -1.1154082 -0.4281201 -0.3426212 -0.0380485 -0.0380485 :EIG00031: -0.0327035 0.0046133 0.0711427 0.0711427 0.1093532 :EIG00036: 0.1555142 0.1938634 0.1938634 0.2363801 0.2813414 :EIG00041: 0.2813414 0.3476242 0.3743639 0.3966897 0.4203668 :EIG00046: 0.4203668 0.4428513 0.4998895 0.6146555 0.6146555 :EIG00051: 0.6698505 0.6780709 0.7186291 0.7203862 0.7807616 :EIG00056: 0.7986154 0.8181910 0.8675266 0.8675266 0.8755577 :EIG00061: 0.8788204 0.8788204 0.9240416 0.9282652 1.0159291 :EIG00066: 1.0245288 1.0245288 1.1678420 1.2415270 1.2550197 :EIG00071: 1.2550197 1.2799233 1.4454605 1.4479919 1.4505902 :EIG00076: 1.4505902 1.4628844 1.4628844 1.5031060 1.5626920 :EIG00081: 1.6046860 1.6797762 1.7252199 1.7284496 1.7284496 :EIG00086: 1.7957163 1.8118046 1.8118046 1.8265345 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.179980 0.226498 2.00000000 :BAN00039: 39 0.204706 0.282389 2.00000000 :BAN00040: 40 0.225830 0.283187 2.00000000 :BAN00041: 41 0.260556 0.314822 2.00000000 :BAN00042: 42 0.282313 0.350132 2.00000000 :BAN00043: 43 0.286078 0.386202 2.00000000 :BAN00044: 44 0.290303 0.396697 2.00000000 :BAN00045: 45 0.345137 0.420858 1.91232599 :BAN00046: 46 0.345137 0.420858 1.87524867 :BAN00047: 47 0.374807 0.507861 0.11785228 :BAN00048: 48 0.375005 0.522301 0.09457306 :BAN00049: 49 0.467225 0.614655 0.00000000 :BAN00050: 50 0.467225 0.614655 0.00000000 :BAN00051: 51 0.659754 0.741157 0.00000000 :BAN00052: 52 0.676452 0.760699 0.00000000 :BAN00053: 53 0.716171 0.786093 0.00000000 Energy to separate low and high energystates: -0.11097 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89713 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49573 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.056893 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3949 6.4445 6.1822 0.0280 2.1289 4.3156 0.0000 1.3085 1.2533 1.1918 2.4286 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0908 -0.3916 6.0635 -3.4484 0.0737 -0.3789 0.0061 -0.6142 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3041 0.1657 0.3811 0.1992 6.1085 0.3292 0.0220 0.2461 :VZZ001: EFG INSIDE SPHERE 1 = 0.734071 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.789334 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1707 1.592110.0140 0.0103 0.5470 1.0450 0.0000 2.0029 2.0048 2.0027 4.0036 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0826 -0.3481 0.0110 -0.5189 9.9573 -2.1082 0.0003 -2.3547 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0881 0.1771 1.5811 0.2029 0.0567 0.3107 0.0100 0.3266 :VZZ002: EFG INSIDE SPHERE 2 = -4.295635 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892700 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1837 0.0098 1.9024 3.8054 0.0000 0.0231 0.0321 0.0359 0.0926 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5337 5.6113 -1.1411 0.0056 -0.9341 0.0009 -1.1965 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0965 0.0966 0.0806 0.1781 0.1370 0.0089 0.0661 :VZZ003: EFG INSIDE SPHERE 3 = -0.004588 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346448 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3599 0.0213 0.0067 1.7758 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3400 0.0405 -1.1525 0.0117 -1.2805 0.0048 -1.3064 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1427 5.3195 0.0086 0.0096 0.1447 0.0019 0.1051 :VZZ004: EFG INSIDE SPHERE 4 = 1.332566 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.926107746 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.424647059 = 26.2014766564 sum_i Sigma_oo(i)*n(i)/2= 82.0919586859 *n/2= 82.0167305619 :EORB -0.675023883612 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.386290025 Ry :2S 001: 2S -59.311839357 Ry :2PP001: 2P* -51.013905086 Ry :2P 001: 2P -50.096495143 Ry :3S 001: 3S -5.981316842 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 630.954 0.000 0.000 -630.954 :1S 002: 1S -860.211325708 Ry :2S 002: 2S -108.344609705 Ry :2PP002: 2P* -96.701044978 Ry :2P 002: 2P -94.013776117 Ry :3S 002: 3S -13.102059322 Ry :3PP002: 3P* -9.191038215 Ry :3P 002: 3P -8.822002845 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 98.562 0.000 0.000 98.562 :1S 003: 1S -289.309294524 Ry :2S 003: 2S -29.513305649 Ry :2PP003: 2P* -23.841954425 Ry :2P 003: 2P -23.570918621 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.775816857 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 6.002525 0.000000 14883.093217 14889.095742 :RTO002: 2 38.994134 0.000000 34991.539996 35030.534130 :RTO003: 3 61.131421 0.000000 6037.072512 6098.203933 :RTO004: 4 23.385903 0.000000 439.212806 462.598709 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8291795 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0559593 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7884740 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8926998 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3464477 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8303107 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0549479 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7899385 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8933603 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3465979 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0070878 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0013729 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005135 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001212 :DIS : CHARGE DISTANCE ( 0.0070878 for atom 1 spin 1) 0.0022738 :BIG check (qbig,qrms,qtot) 0.236D-02 0.256D-02 0.227D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95274 DISTAN 0.0012760 :CHARG: CLM CHARGE TOTAL 4.31715 DISTAN 0.0021827 :REDuction and DMIX in Broyd: 1.0949 0.2000 :INFO : Dynamic rescale 0.440D+01 :INFO : Number of Memory Steps 8 Skipping 10 :INFO : Reduction 0.8871 Expected 0.0095 Next 0.0316 All 0.8895 :INFO : Bounds 0.127D+00 0.200D+00 0.317D+01 0.127D+00 :DIRM : MEMORY 8/8 RESCALE 4.401 RED 0.887 PRED 0.010 NEXT 0.032 :INFO : DMIXM and Projections 0.127D+00 0.316D-01 :DIRP : |BROYD|= 0.176D-01 |PRATT|= 0.263D-02 ANGLE= 17.6 DEGREES :DIRB : |BROYD|= 0.701D-01 |PRATT|= 0.119D-01 ANGLE= 25.0 DEGREES MSEC1 MIXING SCHEME WITH 0.127 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8315597 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0556472 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7887733 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8931412 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466585 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.894803 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 185.211 0.000 0.000 185.211 partial forces :FOR003: 3.ATOM 3.421 0.000 0.000 -3.421 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 185.211 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.421 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 185.211000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.421000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE494:494. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39134E+00 :EFG001: EFG = 1.00484 *10**21 V / m**2 V20 TOT/SRF= 0.87021 -0.02357 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50242 0.00000 0.00000 -0.50242 0.00000 0.00000 0.00000 -0.50242 0.00000 0.00000 -0.50242 0.00000 0.00000 0.00000 1.00484 0.00000 0.00000 1.00484 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17760E+00 :EFG002: EFG = -4.29434 *10**21 V / m**2 V20 TOT/SRF= -3.71901 -0.01345 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.14717 0.00000 0.00000 2.14717 0.00000 0.00000 0.00000 2.14717 0.00000 0.00000 2.14717 0.00000 0.00000 0.00000 -4.29434 0.00000 0.00000 -4.29434 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10605E+00 :EFG003: EFG = -0.02659 *10**21 V / m**2 V20 TOT/SRF= -0.02303 -0.01029 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.01329 0.00000 0.00000 0.01329 0.00000 0.00000 0.00000 0.01329 0.00000 0.00000 0.01329 0.00000 0.00000 0.00000 -0.02659 0.00000 0.00000 -0.02659 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51497E+00 :EFG004: EFG = 1.31278 *10**21 V / m**2 V20 TOT/SRF= 1.13690 -0.01542 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65639 0.00000 0.00000 -0.65639 0.00000 0.00000 0.00000 -0.65639 0.00000 0.00000 -0.65639 0.00000 0.00000 0.00000 1.31278 0.00000 0.00000 1.31278 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 802.204 0.000 0.000 802.204 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 101.698 0.000 0.000 -101.698 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4148692E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4148692E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897937E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897937E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312357E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312357E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1106476E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1106476E-01 :DEN : DENSITY INTEGRALS = -7306.456490 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.52036 0.20550 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28914 -0.52036 -0.76878 v5,v5c,v5x -0.51933 0.20550 -0.72483 :VZERY:v0,v0c,v0x -0.71391 0.00000 -0.71391 v5,v5c,v5x -0.71391 0.00000 -0.71391 :VZERX:v0,v0c,v0x 0.14904 0.74882 -0.59979 v5,v5c,v5x 0.14904 0.74882 -0.59979 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4955 E(BOTTOM)= -3.533 E(TOP)= -3.458 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5960 E(BOTTOM)= -2.923 E(TOP)= -2.269 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4934483 -3.4934483 -3.4870622 -3.4870622 -3.4843337 :EIG00006: -3.4829230 -2.5406318 -2.5378869 -2.1096620 -2.1094984 :EIG00011: -2.1086935 -2.1086932 -2.1083827 -2.1083827 -2.1083040 :EIG00016: -2.1083040 -2.1069319 -2.1069182 -1.3813665 -1.3249849 :EIG00021: -1.1449942 -1.1449942 -1.1410618 -1.1406805 -1.1406805 :EIG00026: -1.1159884 -0.4276873 -0.3424764 -0.0387322 -0.0387322 :EIG00031: -0.0333087 0.0038984 0.0704517 0.0704517 0.1096745 :EIG00036: 0.1556450 0.1942047 0.1942047 0.2362141 0.2816683 :EIG00041: 0.2816683 0.3480767 0.3745748 0.3962890 0.4206383 :EIG00046: 0.4206383 0.4422467 0.4997536 0.6145408 0.6145408 :EIG00051: 0.6699364 0.6777362 0.7185457 0.7201137 0.7800853 :EIG00056: 0.7981271 0.8175222 0.8672048 0.8672048 0.8751990 :EIG00061: 0.8783858 0.8783858 0.9237782 0.9285475 1.0158679 :EIG00066: 1.0245017 1.0245017 1.1677990 1.2415590 1.2549622 :EIG00071: 1.2549622 1.2794204 1.4455506 1.4482687 1.4508444 :EIG00076: 1.4508444 1.4626181 1.4626181 1.5029294 1.5630026 :EIG00081: 1.6046676 1.6795828 1.7253496 1.7284382 1.7284382 :EIG00086: 1.7951003 1.8117529 1.8117529 1.8267137 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180335 0.226609 2.00000000 :BAN00039: 39 0.204999 0.282633 2.00000000 :BAN00040: 40 0.226050 0.283543 2.00000000 :BAN00041: 41 0.260766 0.314780 2.00000000 :BAN00042: 42 0.282626 0.350547 2.00000000 :BAN00043: 43 0.286662 0.386374 2.00000000 :BAN00044: 44 0.290635 0.396296 2.00000000 :BAN00045: 45 0.345404 0.421131 1.91139268 :BAN00046: 46 0.345404 0.421131 1.87539049 :BAN00047: 47 0.375015 0.507828 0.11810020 :BAN00048: 48 0.375213 0.522262 0.09511662 :BAN00049: 49 0.467099 0.614541 0.00000000 :BAN00050: 50 0.467099 0.614541 0.00000000 :BAN00051: 51 0.659369 0.740982 0.00000000 :BAN00052: 52 0.676111 0.760450 0.00000000 :BAN00053: 53 0.716422 0.785785 0.00000000 Energy to separate low and high energystates: -0.11162 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89720 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49573 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.056603 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3945 6.4438 6.1831 0.0280 2.1288 4.3151 0.0000 1.3062 1.2563 1.1948 2.4257 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0906 -0.3913 6.0633 -3.4487 0.0736 -0.3787 0.0061 -0.6141 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3039 0.1659 0.3805 0.1994 6.1095 0.3293 0.0219 0.2462 :VZZ001: EFG INSIDE SPHERE 1 = 1.064343 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.789608 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1708 1.592510.0138 0.0103 0.5471 1.0453 0.0000 2.0028 2.0048 2.0027 4.0035 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0831 -0.3478 0.0108 -0.5207 9.9573 -2.1084 0.0003 -2.3571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0876 0.1774 1.5816 0.2031 0.0565 0.3111 0.0100 0.3267 :VZZ002: EFG INSIDE SPHERE 2 = -4.280649 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.893137 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1840 0.0098 1.9025 3.8055 0.0000 0.0232 0.0322 0.0359 0.0927 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5344 5.6113 -1.1417 0.0056 -0.9334 0.0009 -1.1968 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0963 0.0966 0.0803 0.1785 0.1370 0.0089 0.0656 :VZZ003: EFG INSIDE SPHERE 3 = -0.010960 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346683 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3601 0.0213 0.0067 1.7759 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3407 0.0405 -1.1522 0.0117 -1.2811 0.0048 -1.3071 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1428 5.3196 0.0080 0.0096 0.1447 0.0019 0.1050 :VZZ004: EFG INSIDE SPHERE 4 = 1.330467 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.949611874 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.424647059 = 26.2014766564 sum_i Sigma_oo(i)*n(i)/2= 82.0919586859 *n/2= 82.0167305619 :EORB -0.675023883612 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.387350184 Ry :2S 001: 2S -59.313146447 Ry :2PP001: 2P* -51.015200273 Ry :2P 001: 2P -50.097791017 Ry :3S 001: 3S -5.981662945 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 623.942 0.000 0.000 -623.942 :1S 002: 1S -860.211645974 Ry :2S 002: 2S -108.344859267 Ry :2PP002: 2P* -96.701302388 Ry :2P 002: 2P -94.014032465 Ry :3S 002: 3S -13.102302636 Ry :3PP002: 3P* -9.191280211 Ry :3P 002: 3P -8.822244445 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 98.514 0.000 0.000 98.514 :1S 003: 1S -289.309980289 Ry :2S 003: 2S -29.514003363 Ry :2PP003: 2P* -23.842650989 Ry :2P 003: 2P -23.571615238 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.776614029 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.994586 0.000000 14883.112897 14889.107483 :RTO002: 2 38.997409 0.000000 34991.541840 35030.539249 :RTO003: 3 61.133166 0.000000 6037.072606 6098.205772 :RTO004: 4 23.386440 0.000000 439.212927 462.599368 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8278674 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0556698 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7887484 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8931369 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466827 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8315597 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0556472 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7887733 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8931412 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466585 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004931 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000484 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000247 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000271 :DIS : CHARGE DISTANCE ( 0.0004931 for atom 1 spin 1) 0.0001483 :BIG check (qbig,qrms,qtot) 0.164D-03 0.176D-03 0.148D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95614 DISTAN 0.0000893 :CHARG: CLM CHARGE TOTAL 4.31732 DISTAN 0.0001308 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.436D+01 :INFO : Number of Memory Steps 8 Skipping 11 :INFO : Reduction 0.0652 Expected 0.0316 Next 0.4482 All 0.0604 :INFO : Bounds 0.254D+00 0.200D+00 0.223D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 4.362 RED 0.065 PRED 0.032 NEXT 0.448 :INFO : DMIXM and Projections 0.200D+00 0.448D+00 :DIRP : |BROYD|= 0.418D-03 |PRATT|= 0.287D-03 ANGLE= 24.7 DEGREES :DIRB : |BROYD|= 0.146D-02 |PRATT|= 0.113D-02 ANGLE= 23.7 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8315121 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0556828 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7887565 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8931378 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466669 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.894587 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 178.262 0.000 0.000 178.262 partial forces :FOR003: 3.ATOM 3.184 0.000 0.000 -3.184 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 178.262 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.184 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 178.262000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.184000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE495:495. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39133E+00 :EFG001: EFG = 1.00928 *10**21 V / m**2 V20 TOT/SRF= 0.87407 -0.02357 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50464 0.00000 0.00000 -0.50464 0.00000 0.00000 0.00000 -0.50464 0.00000 0.00000 -0.50464 0.00000 0.00000 0.00000 1.00928 0.00000 0.00000 1.00928 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17759E+00 :EFG002: EFG = -4.29573 *10**21 V / m**2 V20 TOT/SRF= -3.72021 -0.01350 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.14786 0.00000 0.00000 2.14786 0.00000 0.00000 0.00000 2.14786 0.00000 0.00000 2.14786 0.00000 0.00000 0.00000 -4.29573 0.00000 0.00000 -4.29573 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10605E+00 :EFG003: EFG = -0.02629 *10**21 V / m**2 V20 TOT/SRF= -0.02277 -0.01029 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.01315 0.00000 0.00000 0.01315 0.00000 0.00000 0.00000 0.01315 0.00000 0.00000 0.01315 0.00000 0.00000 0.00000 -0.02629 0.00000 0.00000 -0.02629 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51498E+00 :EFG004: EFG = 1.31207 *10**21 V / m**2 V20 TOT/SRF= 1.13629 -0.01540 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65603 0.00000 0.00000 -0.65603 0.00000 0.00000 0.00000 -0.65603 0.00000 0.00000 -0.65603 0.00000 0.00000 0.00000 1.31207 0.00000 0.00000 1.31207 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 803.704 0.000 0.000 803.704 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 101.565 0.000 0.000 -101.565 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4148192E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4148192E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898509E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898509E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312367E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312367E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1106478E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1106478E-01 :DEN : DENSITY INTEGRALS = -7306.452650 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.52037 0.20553 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28916 -0.52037 -0.76879 v5,v5c,v5x -0.51931 0.20553 -0.72483 :VZERY:v0,v0c,v0x -0.71391 0.00000 -0.71391 v5,v5c,v5x -0.71391 0.00000 -0.71391 :VZERX:v0,v0c,v0x 0.14903 0.74882 -0.59979 v5,v5c,v5x 0.14903 0.74882 -0.59979 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4955 E(BOTTOM)= -3.533 E(TOP)= -3.458 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5960 E(BOTTOM)= -2.923 E(TOP)= -2.269 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4934837 -3.4934837 -3.4870978 -3.4870978 -3.4843776 :EIG00006: -3.4829670 -2.5406264 -2.5378816 -2.1096743 -2.1095107 :EIG00011: -2.1087060 -2.1087056 -2.1083922 -2.1083922 -2.1083136 :EIG00016: -2.1083136 -2.1069405 -2.1069267 -1.3813494 -1.3249667 :EIG00021: -1.1449890 -1.1449890 -1.1410565 -1.1406753 -1.1406753 :EIG00026: -1.1159821 -0.4276999 -0.3424865 -0.0387149 -0.0387149 :EIG00031: -0.0332952 0.0039150 0.0704694 0.0704694 0.1096674 :EIG00036: 0.1556320 0.1941815 0.1941815 0.2361897 0.2816481 :EIG00041: 0.2816481 0.3480469 0.3745547 0.3962611 0.4206131 :EIG00046: 0.4206131 0.4422161 0.4997534 0.6145234 0.6145234 :EIG00051: 0.6699320 0.6777336 0.7185288 0.7201128 0.7800914 :EIG00056: 0.7981312 0.8175274 0.8672059 0.8672059 0.8752044 :EIG00061: 0.8783873 0.8783873 0.9237820 0.9285372 1.0158634 :EIG00066: 1.0245013 1.0245013 1.1677963 1.2415577 1.2549619 :EIG00071: 1.2549619 1.2794301 1.4455346 1.4482575 1.4508370 :EIG00076: 1.4508370 1.4626194 1.4626194 1.5029285 1.5629943 :EIG00081: 1.6046682 1.6795832 1.7253467 1.7284351 1.7284351 :EIG00086: 1.7951124 1.8117506 1.8117506 1.8267083 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180321 0.226596 2.00000000 :BAN00039: 39 0.204977 0.282611 2.00000000 :BAN00040: 40 0.226028 0.283519 2.00000000 :BAN00041: 41 0.260746 0.314753 2.00000000 :BAN00042: 42 0.282602 0.350516 2.00000000 :BAN00043: 43 0.286641 0.386356 2.00000000 :BAN00044: 44 0.290631 0.396268 2.00000000 :BAN00045: 45 0.345376 0.421106 1.91139169 :BAN00046: 46 0.345376 0.421106 1.87540511 :BAN00047: 47 0.374982 0.507813 0.11809516 :BAN00048: 48 0.375180 0.522248 0.09508852 :BAN00049: 49 0.467069 0.614523 0.00000000 :BAN00050: 50 0.467069 0.614523 0.00000000 :BAN00051: 51 0.659370 0.740975 0.00000000 :BAN00052: 52 0.676109 0.760448 0.00000000 :BAN00053: 53 0.716412 0.785785 0.00000000 Energy to separate low and high energystates: -0.11160 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89717 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49531 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.060481 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3943 6.4434 6.1876 0.0280 2.1286 4.3148 0.0000 1.3065 1.2564 1.1959 2.4288 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0906 -0.3913 6.0633 -3.4488 0.0736 -0.3787 0.0061 -0.6141 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3037 0.1661 0.3801 0.1992 6.1140 0.3290 0.0219 0.2460 :VZZ001: EFG INSIDE SPHERE 1 = 1.047264 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788486 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1707 1.591410.0138 0.0103 0.5468 1.0446 0.0000 2.0029 2.0048 2.0027 4.0034 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0831 -0.3478 0.0108 -0.5207 9.9573 -2.1084 0.0003 -2.3571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0876 0.1775 1.5806 0.2030 0.0565 0.3109 0.0100 0.3267 :VZZ002: EFG INSIDE SPHERE 2 = -4.296464 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892763 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1837 0.0098 1.9025 3.8054 0.0000 0.0232 0.0321 0.0358 0.0926 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5343 5.6113 -1.1417 0.0056 -0.9335 0.0009 -1.1968 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0966 0.0801 0.1782 0.1364 0.0089 0.0655 :VZZ003: EFG INSIDE SPHERE 3 = -0.015231 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346589 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3601 0.0213 0.0067 1.7758 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3407 0.0405 -1.1522 0.0117 -1.2811 0.0048 -1.3071 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1426 5.3195 0.0080 0.0096 0.1443 0.0019 0.1046 :VZZ004: EFG INSIDE SPHERE 4 = 1.331416 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.953544094 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4337162549 = 26.2003843636 sum_i Sigma_oo(i)*n(i)/2= 82.085249964 *n/2= 81.9802858636 :EORB -0.668333463976 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.387523959 Ry :2S 001: 2S -59.313265699 Ry :2PP001: 2P* -51.015327184 Ry :2P 001: 2P -50.097917234 Ry :3S 001: 3S -5.981703281 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 624.875 0.000 0.000 -624.875 :1S 002: 1S -860.211662674 Ry :2S 002: 2S -108.344871787 Ry :2PP002: 2P* -96.701315546 Ry :2P 002: 2P -94.014045540 Ry :3S 002: 3S -13.102312892 Ry :3PP002: 3P* -9.191290570 Ry :3P 002: 3P -8.822254831 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 98.342 0.000 0.000 98.342 :1S 003: 1S -289.309968235 Ry :2S 003: 2S -29.513994172 Ry :2PP003: 2P* -23.842641455 Ry :2P 003: 2P -23.571605726 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.776598314 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.991524 0.000000 14883.114524 14889.106047 :RTO002: 2 38.996431 0.000000 34991.541878 35030.538310 :RTO003: 3 61.132617 0.000000 6037.072535 6098.205151 :RTO004: 4 23.386342 0.000000 439.212929 462.599271 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8232877 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0595484 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7876267 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8927633 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3465894 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8315121 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0556828 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7887565 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8931378 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466669 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0030359 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0010702 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002913 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000651 :DIS : CHARGE DISTANCE ( 0.0030359 for atom 1 spin 1) 0.0011156 :BIG check (qbig,qrms,qtot) 0.101D-02 0.114D-02 0.112D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95606 DISTAN 0.0002499 :CHARG: CLM CHARGE TOTAL 4.31732 DISTAN 0.0007151 :REDuction and DMIX in Broyd: 1.0977 0.2000 :INFO : Dynamic rescale 0.446D+01 :INFO : Number of Memory Steps 8 Skipping 12 :INFO : Reduction 4.3431 Expected 0.4482 Next 0.1004 All 5.3310 :INFO : Bounds 0.100D+00 0.200D+00 0.996D+00 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 4.463 RED 4.343 PRED 0.448 NEXT 0.100 :INFO : DMIXM and Projections 0.100D+00 0.100D+00 :DIRP : |BROYD|= 0.112D-03 |PRATT|= 0.411D-03 ANGLE= 100.2 DEGREES :DIRB : |BROYD|= 0.482D-03 |PRATT|= 0.303D-02 ANGLE= 88.4 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8315265 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0556823 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7887533 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8931367 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466644 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.891017 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 178.829 0.000 0.000 178.829 partial forces :FOR003: 3.ATOM 3.223 0.000 0.000 -3.223 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 178.829 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.223 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 178.829000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.223000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE496:496. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39134E+00 :EFG001: EFG = 1.00636 *10**21 V / m**2 V20 TOT/SRF= 0.87154 -0.02356 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50318 0.00000 0.00000 -0.50318 0.00000 0.00000 0.00000 -0.50318 0.00000 0.00000 -0.50318 0.00000 0.00000 0.00000 1.00636 0.00000 0.00000 1.00636 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17760E+00 :EFG002: EFG = -4.29548 *10**21 V / m**2 V20 TOT/SRF= -3.71999 -0.01349 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.14774 0.00000 0.00000 2.14774 0.00000 0.00000 0.00000 2.14774 0.00000 0.00000 2.14774 0.00000 0.00000 0.00000 -4.29548 0.00000 0.00000 -4.29548 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10605E+00 :EFG003: EFG = -0.02647 *10**21 V / m**2 V20 TOT/SRF= -0.02292 -0.01029 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.01324 0.00000 0.00000 0.01324 0.00000 0.00000 0.00000 0.01324 0.00000 0.00000 0.01324 0.00000 0.00000 0.00000 -0.02647 0.00000 0.00000 -0.02647 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51497E+00 :EFG004: EFG = 1.31229 *10**21 V / m**2 V20 TOT/SRF= 1.13647 -0.01541 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65614 0.00000 0.00000 -0.65614 0.00000 0.00000 0.00000 -0.65614 0.00000 0.00000 -0.65614 0.00000 0.00000 0.00000 1.31229 0.00000 0.00000 1.31229 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 803.130 0.000 0.000 803.130 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 101.605 0.000 0.000 -101.605 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4148161E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4148161E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898338E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898338E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312365E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312365E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1106476E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1106476E-01 :DEN : DENSITY INTEGRALS = -7306.454310 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.52035 0.20551 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28914 -0.52035 -0.76879 v5,v5c,v5x -0.51932 0.20551 -0.72483 :VZERY:v0,v0c,v0x -0.71391 0.00000 -0.71391 v5,v5c,v5x -0.71391 0.00000 -0.71391 :VZERX:v0,v0c,v0x 0.14903 0.74882 -0.59979 v5,v5c,v5x 0.14903 0.74882 -0.59979 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4955 E(BOTTOM)= -3.533 E(TOP)= -3.458 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5960 E(BOTTOM)= -2.923 E(TOP)= -2.269 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4934607 -3.4934607 -3.4870747 -3.4870747 -3.4843461 :EIG00006: -3.4829354 -2.5406345 -2.5378896 -2.1096708 -2.1095072 :EIG00011: -2.1087025 -2.1087021 -2.1083893 -2.1083893 -2.1083106 :EIG00016: -2.1083106 -2.1069377 -2.1069240 -1.3813612 -1.3249790 :EIG00021: -1.1449971 -1.1449971 -1.1410639 -1.1406834 -1.1406834 :EIG00026: -1.1159900 -0.4276920 -0.3424817 -0.0387267 -0.0387267 :EIG00031: -0.0333047 0.0039033 0.0704574 0.0704574 0.1096749 :EIG00036: 0.1556429 0.1941983 0.1941983 0.2362082 0.2816619 :EIG00041: 0.2816619 0.3480695 0.3745704 0.3962810 0.4206312 :EIG00046: 0.4206312 0.4422367 0.4997540 0.6145332 0.6145332 :EIG00051: 0.6699341 0.6777329 0.7185387 0.7201106 0.7800835 :EIG00056: 0.7981257 0.8175198 0.8672027 0.8672027 0.8751995 :EIG00061: 0.8783828 0.8783828 0.9237790 0.9285449 1.0158645 :EIG00066: 1.0245022 1.0245022 1.1677980 1.2415593 1.2549621 :EIG00071: 1.2549621 1.2794229 1.4455433 1.4482633 1.4508430 :EIG00076: 1.4508430 1.4626173 1.4626173 1.5029280 1.5630001 :EIG00081: 1.6046676 1.6795818 1.7253492 1.7284363 1.7284363 :EIG00086: 1.7951032 1.8117517 1.8117517 1.8267121 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180331 0.226604 2.00000000 :BAN00039: 39 0.204993 0.282628 2.00000000 :BAN00040: 40 0.226044 0.283537 2.00000000 :BAN00041: 41 0.260760 0.314773 2.00000000 :BAN00042: 42 0.282621 0.350539 2.00000000 :BAN00043: 43 0.286658 0.386370 2.00000000 :BAN00044: 44 0.290636 0.396288 2.00000000 :BAN00045: 45 0.345397 0.421124 1.91139117 :BAN00046: 46 0.345397 0.421124 1.87539591 :BAN00047: 47 0.375007 0.507824 0.11810289 :BAN00048: 48 0.375204 0.522258 0.09511002 :BAN00049: 49 0.467090 0.614533 0.00000000 :BAN00050: 50 0.467090 0.614533 0.00000000 :BAN00051: 51 0.659367 0.740978 0.00000000 :BAN00052: 52 0.676108 0.760447 0.00000000 :BAN00053: 53 0.716417 0.785783 0.00000000 Energy to separate low and high energystates: -0.11162 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89719 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49533 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.060333 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3943 6.4434 6.1874 0.0280 2.1286 4.3148 0.0000 1.3064 1.2564 1.1959 2.4287 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0906 -0.3913 6.0633 -3.4487 0.0736 -0.3787 0.0061 -0.6141 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3037 0.1661 0.3801 0.1992 6.1139 0.3291 0.0219 0.2460 :VZZ001: EFG INSIDE SPHERE 1 = 1.050211 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788524 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1707 1.591510.0138 0.0103 0.5468 1.0446 0.0000 2.0029 2.0048 2.0027 4.0034 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0831 -0.3478 0.0108 -0.5207 9.9573 -2.1084 0.0003 -2.3571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0876 0.1775 1.5806 0.2030 0.0565 0.3109 0.0100 0.3267 :VZZ002: EFG INSIDE SPHERE 2 = -4.297525 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892778 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1837 0.0098 1.9025 3.8054 0.0000 0.0232 0.0321 0.0358 0.0926 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5344 5.6113 -1.1417 0.0056 -0.9334 0.0009 -1.1968 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0966 0.0801 0.1782 0.1364 0.0089 0.0655 :VZZ003: EFG INSIDE SPHERE 3 = -0.015352 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346599 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3601 0.0213 0.0067 1.7758 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3407 0.0405 -1.1522 0.0117 -1.2811 0.0048 -1.3071 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1426 5.3195 0.0079 0.0096 0.1443 0.0019 0.1046 :VZZ004: EFG INSIDE SPHERE 4 = 1.331236 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.953088890 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4337162549 = 26.2003843636 sum_i Sigma_oo(i)*n(i)/2= 82.085249964 *n/2= 81.9802858636 :EORB -0.668333463976 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.387447846 Ry :2S 001: 2S -59.313210877 Ry :2PP001: 2P* -51.015269439 Ry :2P 001: 2P -50.097859753 Ry :3S 001: 3S -5.981676712 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 624.533 0.000 0.000 -624.533 :1S 002: 1S -860.211654964 Ry :2S 002: 2S -108.344865778 Ry :2PP002: 2P* -96.701309218 Ry :2P 002: 2P -94.014039254 Ry :3S 002: 3S -13.102309858 Ry :3PP002: 3P* -9.191287505 Ry :3P 002: 3P -8.822251794 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 98.394 0.000 0.000 98.394 :1S 003: 1S -289.309979424 Ry :2S 003: 2S -29.514004301 Ry :2PP003: 2P* -23.842651714 Ry :2P 003: 2P -23.571615977 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.776611189 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.991470 0.000000 14883.113913 14889.105383 :RTO002: 2 38.996397 0.000000 34991.541804 35030.538201 :RTO003: 3 61.132670 0.000000 6037.072557 6098.205227 :RTO004: 4 23.386359 0.000000 439.212931 462.599289 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8234620 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0594002 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7876645 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8927773 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3465987 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8315265 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0556823 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7887533 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8931367 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466644 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0029312 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0010334 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002808 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000582 :DIS : CHARGE DISTANCE ( 0.0029312 for atom 1 spin 1) 0.0010759 :BIG check (qbig,qrms,qtot) 0.977D-03 0.110D-02 0.108D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95609 DISTAN 0.0002460 :CHARG: CLM CHARGE TOTAL 4.31732 DISTAN 0.0006839 :REDuction and DMIX in Broyd: 1.0978 0.2000 :INFO : Dynamic rescale 0.457D+01 :INFO : Number of Memory Steps 8 Skipping 13 :INFO : Reduction 0.9704 Expected 0.1004 Next 0.0657 All 0.9570 :INFO : Bounds 0.104D+00 0.200D+00 0.152D+01 0.104D+00 :DIRM : MEMORY 8/8 RESCALE 4.566 RED 0.970 PRED 0.100 NEXT 0.066 :INFO : DMIXM and Projections 0.104D+00 0.657D-01 :DIRP : |BROYD|= 0.371D-03 |PRATT|= 0.433D-03 ANGLE= 92.5 DEGREES :DIRB : |BROYD|= 0.171D-02 |PRATT|= 0.303D-02 ANGLE= 95.9 DEGREES MSEC1 MIXING SCHEME WITH 0.104 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8315127 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0556454 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7887829 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8931458 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466695 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.890982 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 178.597 0.000 0.000 178.597 partial forces :FOR003: 3.ATOM 3.211 0.000 0.000 -3.211 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 178.597 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.211 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 178.597000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.211000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE497:497. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39127E+00 :EFG001: EFG = 1.01747 *10**21 V / m**2 V20 TOT/SRF= 0.88116 -0.02361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50874 0.00000 0.00000 -0.50874 0.00000 0.00000 0.00000 -0.50874 0.00000 0.00000 -0.50874 0.00000 0.00000 0.00000 1.01747 0.00000 0.00000 1.01747 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17758E+00 :EFG002: EFG = -4.29448 *10**21 V / m**2 V20 TOT/SRF= -3.71913 -0.01351 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.14724 0.00000 0.00000 2.14724 0.00000 0.00000 0.00000 2.14724 0.00000 0.00000 2.14724 0.00000 0.00000 0.00000 -4.29448 0.00000 0.00000 -4.29448 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10608E+00 :EFG003: EFG = -0.02565 *10**21 V / m**2 V20 TOT/SRF= -0.02221 -0.01026 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.01282 0.00000 0.00000 0.01282 0.00000 0.00000 0.00000 0.01282 0.00000 0.00000 0.01282 0.00000 0.00000 0.00000 -0.02565 0.00000 0.00000 -0.02565 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51502E+00 :EFG004: EFG = 1.31166 *10**21 V / m**2 V20 TOT/SRF= 1.13593 -0.01540 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65583 0.00000 0.00000 -0.65583 0.00000 0.00000 0.00000 -0.65583 0.00000 0.00000 -0.65583 0.00000 0.00000 0.00000 1.31166 0.00000 0.00000 1.31166 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 805.053 0.000 0.000 805.053 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 101.440 0.000 0.000 -101.440 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4148205E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4148205E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898963E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898963E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312361E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312361E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1106492E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1106492E-01 :DEN : DENSITY INTEGRALS = -7306.447723 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.52043 0.20556 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28922 -0.52043 -0.76879 v5,v5c,v5x -0.51927 0.20556 -0.72483 :VZERY:v0,v0c,v0x -0.71391 0.00000 -0.71391 v5,v5c,v5x -0.71391 0.00000 -0.71391 :VZERX:v0,v0c,v0x 0.14903 0.74882 -0.59979 v5,v5c,v5x 0.14903 0.74882 -0.59979 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4955 E(BOTTOM)= -3.533 E(TOP)= -3.458 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5960 E(BOTTOM)= -2.923 E(TOP)= -2.269 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4935735 -3.4935735 -3.4871879 -3.4871879 -3.4844898 :EIG00006: -3.4830793 -2.5405956 -2.5378508 -2.1096758 -2.1095121 :EIG00011: -2.1087075 -2.1087071 -2.1083935 -2.1083935 -2.1083148 :EIG00016: -2.1083148 -2.1069416 -2.1069279 -1.3813158 -1.3249325 :EIG00021: -1.1449581 -1.1449581 -1.1410284 -1.1406443 -1.1406443 :EIG00026: -1.1159536 -0.4277222 -0.3424974 -0.0386815 -0.0386815 :EIG00031: -0.0332681 0.0039486 0.0705029 0.0705029 0.1096400 :EIG00036: 0.1555894 0.1941226 0.1941226 0.2361156 0.2816012 :EIG00041: 0.2816012 0.3479655 0.3744967 0.3961811 0.4205480 :EIG00046: 0.4205480 0.4421336 0.4997497 0.6144910 0.6144910 :EIG00051: 0.6699275 0.6777378 0.7184948 0.7201235 0.7801207 :EIG00056: 0.7981517 0.8175564 0.8672187 0.8672187 0.8752212 :EIG00061: 0.8784059 0.8784059 0.9237907 0.9285110 1.0158631 :EIG00066: 1.0244979 1.0244979 1.1677896 1.2415516 1.2549616 :EIG00071: 1.2549616 1.2794527 1.4455076 1.4482433 1.4508164 :EIG00076: 1.4508164 1.4626265 1.4626265 1.5029312 1.5629761 :EIG00081: 1.6046700 1.6795892 1.7253391 1.7284326 1.7284326 :EIG00086: 1.7951400 1.8117478 1.8117478 1.8266976 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180287 0.226572 2.00000000 :BAN00039: 39 0.204924 0.282549 2.00000000 :BAN00040: 40 0.225970 0.283453 2.00000000 :BAN00041: 41 0.260697 0.314674 2.00000000 :BAN00042: 42 0.282532 0.350431 2.00000000 :BAN00043: 43 0.286578 0.386303 2.00000000 :BAN00044: 44 0.290615 0.396188 2.00000000 :BAN00045: 45 0.345297 0.421041 1.91140731 :BAN00046: 46 0.345297 0.421041 1.87547460 :BAN00047: 47 0.374891 0.507773 0.11808942 :BAN00048: 48 0.375089 0.522211 0.09502866 :BAN00049: 49 0.466991 0.614491 0.00000000 :BAN00050: 50 0.466991 0.614491 0.00000000 :BAN00051: 51 0.659386 0.740967 0.00000000 :BAN00052: 52 0.676115 0.760455 0.00000000 :BAN00053: 53 0.716397 0.785791 0.00000000 Energy to separate low and high energystates: -0.11157 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89710 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49524 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.061070 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3943 6.4434 6.1882 0.0280 2.1286 4.3148 0.0000 1.3066 1.2565 1.1959 2.4292 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0906 -0.3913 6.0633 -3.4488 0.0736 -0.3787 0.0061 -0.6141 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3037 0.1661 0.3801 0.1992 6.1146 0.3290 0.0219 0.2460 :VZZ001: EFG INSIDE SPHERE 1 = 1.039132 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788321 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1707 1.591310.0138 0.0103 0.5468 1.0445 0.0000 2.0029 2.0048 2.0027 4.0034 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0831 -0.3479 0.0108 -0.5206 9.9573 -2.1084 0.0003 -2.3569 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0876 0.1775 1.5804 0.2030 0.0565 0.3108 0.0100 0.3266 :VZZ002: EFG INSIDE SPHERE 2 = -4.293145 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892708 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1837 0.0098 1.9025 3.8054 0.0000 0.0232 0.0321 0.0358 0.0926 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5343 5.6113 -1.1417 0.0056 -0.9335 0.0009 -1.1968 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0966 0.0801 0.1781 0.1364 0.0089 0.0655 :VZZ003: EFG INSIDE SPHERE 3 = -0.014867 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346563 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3600 0.0213 0.0067 1.7758 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3406 0.0405 -1.1522 0.0117 -1.2810 0.0048 -1.3070 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1425 5.3195 0.0080 0.0096 0.1442 0.0019 0.1046 :VZZ004: EFG INSIDE SPHERE 4 = 1.331965 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.955152503 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4337162549 = 26.2003843636 sum_i Sigma_oo(i)*n(i)/2= 82.085249964 *n/2= 81.9802858636 :EORB -0.668333463976 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.387747689 Ry :2S 001: 2S -59.313436436 Ry :2PP001: 2P* -51.015505138 Ry :2P 001: 2P -50.098094536 Ry :3S 001: 3S -5.981802888 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 625.662 0.000 0.000 -625.662 :1S 002: 1S -860.211678228 Ry :2S 002: 2S -108.344882980 Ry :2PP002: 2P* -96.701327640 Ry :2P 002: 2P -94.014057517 Ry :3S 002: 3S -13.102313762 Ry :3PP002: 3P* -9.191291524 Ry :3P 002: 3P -8.822255670 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 98.211 0.000 0.000 98.211 :1S 003: 1S -289.309928060 Ry :2S 003: 2S -29.513956599 Ry :2PP003: 2P* -23.842603549 Ry :2P 003: 2P -23.571567843 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.776561670 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.991778 0.000000 14883.116090 14889.107868 :RTO002: 2 38.996362 0.000000 34991.542126 35030.538488 :RTO003: 3 61.132410 0.000000 6037.072475 6098.204885 :RTO004: 4 23.386295 0.000000 439.212922 462.599217 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8226066 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0601366 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7874611 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8927077 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3465631 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8315127 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0556454 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7887829 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8931458 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466695 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0035067 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0012461 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003377 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000838 :DIS : CHARGE DISTANCE ( 0.0035067 for atom 1 spin 1) 0.0012936 :BIG check (qbig,qrms,qtot) 0.117D-02 0.132D-02 0.129D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95599 DISTAN 0.0002796 :CHARG: CLM CHARGE TOTAL 4.31732 DISTAN 0.0008462 :REDuction and DMIX in Broyd: 1.0974 0.2000 :INFO : Dynamic rescale 0.469D+01 :INFO : Number of Memory Steps 8 Skipping 14 :INFO : Reduction 1.1881 Expected 0.0657 Next 0.0572 All 1.2353 :INFO : Bounds 0.846D-01 0.200D+00 0.175D+01 0.846D-01 :DIRM : MEMORY 8/8 RESCALE 4.691 RED 1.188 PRED 0.066 NEXT 0.057 :INFO : DMIXM and Projections 0.846D-01 0.572D-01 :DIRP : |BROYD|= 0.162D-03 |PRATT|= 0.409D-03 ANGLE= 123.6 DEGREES :DIRB : |BROYD|= 0.423D-03 |PRATT|= 0.303D-02 ANGLE= 115.1 DEGREES MSEC1 MIXING SCHEME WITH 0.085 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8315580 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0556071 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7887974 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8931506 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466659 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.891158 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 179.391 0.000 0.000 179.391 partial forces :FOR003: 3.ATOM 3.229 0.000 0.000 -3.229 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 179.391 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.229 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 179.391000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.229000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE498:498. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39126E+00 :EFG001: EFG = 1.01708 *10**21 V / m**2 V20 TOT/SRF= 0.88082 -0.02362 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50854 0.00000 0.00000 -0.50854 0.00000 0.00000 0.00000 -0.50854 0.00000 0.00000 -0.50854 0.00000 0.00000 0.00000 1.01708 0.00000 0.00000 1.01708 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17759E+00 :EFG002: EFG = -4.29304 *10**21 V / m**2 V20 TOT/SRF= -3.71788 -0.01348 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.14652 0.00000 0.00000 2.14652 0.00000 0.00000 0.00000 2.14652 0.00000 0.00000 2.14652 0.00000 0.00000 0.00000 -4.29304 0.00000 0.00000 -4.29304 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10608E+00 :EFG003: EFG = -0.02566 *10**21 V / m**2 V20 TOT/SRF= -0.02222 -0.01026 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.01283 0.00000 0.00000 0.01283 0.00000 0.00000 0.00000 0.01283 0.00000 0.00000 0.01283 0.00000 0.00000 0.00000 -0.02566 0.00000 0.00000 -0.02566 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51502E+00 :EFG004: EFG = 1.31191 *10**21 V / m**2 V20 TOT/SRF= 1.13615 -0.01541 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65595 0.00000 0.00000 -0.65595 0.00000 0.00000 0.00000 -0.65595 0.00000 0.00000 -0.65595 0.00000 0.00000 0.00000 1.31191 0.00000 0.00000 1.31191 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 804.711 0.000 0.000 804.711 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 101.467 0.000 0.000 -101.467 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4148280E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4148280E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898911E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898911E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312351E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312351E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1106493E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1106493E-01 :DEN : DENSITY INTEGRALS = -7306.447430 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.52045 0.20556 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28924 -0.52045 -0.76879 v5,v5c,v5x -0.51927 0.20556 -0.72483 :VZERY:v0,v0c,v0x -0.71391 0.00000 -0.71391 v5,v5c,v5x -0.71391 0.00000 -0.71391 :VZERX:v0,v0c,v0x 0.14904 0.74882 -0.59979 v5,v5c,v5x 0.14904 0.74882 -0.59979 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4955 E(BOTTOM)= -3.533 E(TOP)= -3.458 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5960 E(BOTTOM)= -2.923 E(TOP)= -2.269 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4935988 -3.4935988 -3.4872133 -3.4872133 -3.4845116 :EIG00006: -3.4831011 -2.5405879 -2.5378431 -2.1096700 -2.1095063 :EIG00011: -2.1087016 -2.1087012 -2.1083890 -2.1083890 -2.1083103 :EIG00016: -2.1083103 -2.1069375 -2.1069238 -1.3813145 -1.3249318 :EIG00021: -1.1449504 -1.1449504 -1.1410214 -1.1406366 -1.1406366 :EIG00026: -1.1159471 -0.4277227 -0.3424956 -0.0386806 -0.0386806 :EIG00031: -0.0332673 0.0039500 0.0705037 0.0705037 0.1096332 :EIG00036: 0.1555775 0.1941109 0.1941109 0.2360934 0.2815932 :EIG00041: 0.2815932 0.3479485 0.3744833 0.3961569 0.4205343 :EIG00046: 0.4205343 0.4421085 0.4997473 0.6144859 0.6144859 :EIG00051: 0.6699287 0.6777398 0.7184884 0.7201277 0.7801271 :EIG00056: 0.7981563 0.8175633 0.8672223 0.8672223 0.8752238 :EIG00061: 0.8784114 0.8784114 0.9237911 0.9285067 1.0158655 :EIG00066: 1.0244963 1.0244963 1.1677880 1.2415496 1.2549613 :EIG00071: 1.2549613 1.2794547 1.4455050 1.4482450 1.4508126 :EIG00076: 1.4508126 1.4626276 1.4626276 1.5029321 1.5629746 :EIG00081: 1.6046704 1.6795909 1.7253384 1.7284333 1.7284333 :EIG00086: 1.7951420 1.8117476 1.8117476 1.8266972 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180282 0.226569 2.00000000 :BAN00039: 39 0.204914 0.282534 2.00000000 :BAN00040: 40 0.225957 0.283438 2.00000000 :BAN00041: 41 0.260687 0.314653 2.00000000 :BAN00042: 42 0.282514 0.350412 2.00000000 :BAN00043: 43 0.286564 0.386291 2.00000000 :BAN00044: 44 0.290612 0.396164 2.00000000 :BAN00045: 45 0.345279 0.421027 1.91140363 :BAN00046: 46 0.345279 0.421027 1.87549374 :BAN00047: 47 0.374869 0.507763 0.11808463 :BAN00048: 48 0.375067 0.522202 0.09501800 :BAN00049: 49 0.466971 0.614486 0.00000000 :BAN00050: 50 0.466971 0.614486 0.00000000 :BAN00051: 51 0.659391 0.740967 0.00000000 :BAN00052: 52 0.676117 0.760458 0.00000000 :BAN00053: 53 0.716398 0.785792 0.00000000 Energy to separate low and high energystates: -0.11157 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89709 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49522 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.061234 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3943 6.4434 6.1883 0.0280 2.1286 4.3148 0.0000 1.3066 1.2565 1.1959 2.4293 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0906 -0.3913 6.0633 -3.4489 0.0736 -0.3787 0.0061 -0.6141 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3037 0.1661 0.3801 0.1992 6.1147 0.3289 0.0219 0.2460 :VZZ001: EFG INSIDE SPHERE 1 = 1.039886 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788266 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1707 1.591210.0138 0.0103 0.5467 1.0445 0.0000 2.0029 2.0048 2.0027 4.0034 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0831 -0.3478 0.0108 -0.5206 9.9573 -2.1084 0.0003 -2.3569 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0876 0.1774 1.5804 0.2030 0.0565 0.3108 0.0100 0.3266 :VZZ002: EFG INSIDE SPHERE 2 = -4.292859 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892693 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1837 0.0098 1.9025 3.8054 0.0000 0.0232 0.0321 0.0358 0.0926 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5343 5.6113 -1.1417 0.0056 -0.9335 0.0009 -1.1968 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0966 0.0801 0.1781 0.1364 0.0089 0.0655 :VZZ003: EFG INSIDE SPHERE 3 = -0.014872 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346562 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3600 0.0213 0.0067 1.7758 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3406 0.0405 -1.1522 0.0117 -1.2810 0.0048 -1.3070 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1425 5.3195 0.0080 0.0096 0.1442 0.0019 0.1046 :VZZ004: EFG INSIDE SPHERE 4 = 1.332031 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.955521757 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4337162549 = 26.2003843636 sum_i Sigma_oo(i)*n(i)/2= 82.085249964 *n/2= 81.9802858636 :EORB -0.668333463976 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.387747817 Ry :2S 001: 2S -59.313448519 Ry :2PP001: 2P* -51.015515567 Ry :2P 001: 2P -50.098105114 Ry :3S 001: 3S -5.981827364 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 625.441 0.000 0.000 -625.441 :1S 002: 1S -860.211674796 Ry :2S 002: 2S -108.344880047 Ry :2PP002: 2P* -96.701324694 Ry :2P 002: 2P -94.014054573 Ry :3S 002: 3S -13.102308810 Ry :3PP002: 3P* -9.191286549 Ry :3P 002: 3P -8.822250649 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 98.257 0.000 0.000 98.257 :1S 003: 1S -289.309920461 Ry :2S 003: 2S -29.513948433 Ry :2PP003: 2P* -23.842595443 Ry :2P 003: 2P -23.571559733 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.776559295 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.991876 0.000000 14883.115867 14889.107743 :RTO002: 2 38.996230 0.000000 34991.542180 35030.538410 :RTO003: 3 61.132359 0.000000 6037.072489 6098.204847 :RTO004: 4 23.386290 0.000000 439.212919 462.599209 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8224220 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0603006 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7874062 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8926924 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3465616 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8315580 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0556071 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7887974 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8931506 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466659 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0036655 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0013124 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003532 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000833 :DIS : CHARGE DISTANCE ( 0.0036655 for atom 1 spin 1) 0.0013536 :BIG check (qbig,qrms,qtot) 0.122D-02 0.138D-02 0.135D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95601 DISTAN 0.0002943 :CHARG: CLM CHARGE TOTAL 4.31732 DISTAN 0.0008843 :REDuction and DMIX in Broyd: 1.0972 0.2000 :INFO : Dynamic rescale 0.482D+01 :INFO : Number of Memory Steps 8 Skipping 15 :INFO : Reduction 1.0487 Expected 0.0572 Next 0.0397 All 1.0451 :INFO : Bounds 0.809D-01 0.200D+00 0.252D+01 0.809D-01 :DIRM : MEMORY 8/8 RESCALE 4.825 RED 1.049 PRED 0.057 NEXT 0.040 :INFO : DMIXM and Projections 0.809D-01 0.397D-01 :DIRP : |BROYD|= 0.896D-03 |PRATT|= 0.424D-03 ANGLE= 52.6 DEGREES :DIRB : |BROYD|= 0.237D-02 |PRATT|= 0.303D-02 ANGLE= 62.3 DEGREES MSEC1 MIXING SCHEME WITH 0.081 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8312912 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0558343 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7887150 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8931220 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466831 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.891197 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 179.270 0.000 0.000 179.270 partial forces :FOR003: 3.ATOM 3.210 0.000 0.000 -3.210 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 179.270 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.210 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 179.270000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.210000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE499:499. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39133E+00 :EFG001: EFG = 1.01718 *10**21 V / m**2 V20 TOT/SRF= 0.88090 -0.02353 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50859 0.00000 0.00000 -0.50859 0.00000 0.00000 0.00000 -0.50859 0.00000 0.00000 -0.50859 0.00000 0.00000 0.00000 1.01718 0.00000 0.00000 1.01718 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17757E+00 :EFG002: EFG = -4.30094 *10**21 V / m**2 V20 TOT/SRF= -3.72472 -0.01360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.15047 0.00000 0.00000 2.15047 0.00000 0.00000 0.00000 2.15047 0.00000 0.00000 2.15047 0.00000 0.00000 0.00000 -4.30094 0.00000 0.00000 -4.30094 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10604E+00 :EFG003: EFG = -0.02570 *10**21 V / m**2 V20 TOT/SRF= -0.02226 -0.01028 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.01285 0.00000 0.00000 0.01285 0.00000 0.00000 0.00000 0.01285 0.00000 0.00000 0.01285 0.00000 0.00000 0.00000 -0.02570 0.00000 0.00000 -0.02570 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51499E+00 :EFG004: EFG = 1.31064 *10**21 V / m**2 V20 TOT/SRF= 1.13504 -0.01538 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65532 0.00000 0.00000 -0.65532 0.00000 0.00000 0.00000 -0.65532 0.00000 0.00000 -0.65532 0.00000 0.00000 0.00000 1.31064 0.00000 0.00000 1.31064 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 806.054 0.000 0.000 806.054 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 101.266 0.000 0.000 -101.266 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4147925E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4147925E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3899101E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3899101E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312408E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312408E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1106486E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1106486E-01 :DEN : DENSITY INTEGRALS = -7306.450507 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.52031 0.20555 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28911 -0.52031 -0.76880 v5,v5c,v5x -0.51928 0.20555 -0.72483 :VZERY:v0,v0c,v0x -0.71391 0.00000 -0.71391 v5,v5c,v5x -0.71391 0.00000 -0.71391 :VZERX:v0,v0c,v0x 0.14903 0.74881 -0.59978 v5,v5c,v5x 0.14903 0.74881 -0.59978 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4955 E(BOTTOM)= -3.533 E(TOP)= -3.458 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5960 E(BOTTOM)= -2.923 E(TOP)= -2.269 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4934265 -3.4934265 -3.4870404 -3.4870404 -3.4843534 :EIG00006: -3.4829428 -2.5406427 -2.5378980 -2.1096969 -2.1095332 :EIG00011: -2.1087288 -2.1087284 -2.1084087 -2.1084087 -2.1083301 :EIG00016: -2.1083301 -2.1069549 -2.1069412 -1.3813389 -1.3249539 :EIG00021: -1.1450052 -1.1450052 -1.1410713 -1.1406917 -1.1406917 :EIG00026: -1.1159948 -0.4277081 -0.3424981 -0.0387035 -0.0387035 :EIG00031: -0.0332858 0.0039247 0.0704817 0.0704817 0.1096821 :EIG00036: 0.1556604 0.1941987 0.1941987 0.2362448 0.2816564 :EIG00041: 0.2816564 0.3480718 0.3745782 0.3963205 0.4206346 :EIG00046: 0.4206346 0.4422779 0.4997629 0.6145270 0.6145270 :EIG00051: 0.6699250 0.6777268 0.7185368 0.7201008 0.7800794 :EIG00056: 0.7981228 0.8175133 0.8671972 0.8671972 0.8752031 :EIG00061: 0.8783735 0.8783735 0.9237841 0.9285413 1.0158530 :EIG00066: 1.0245079 1.0245079 1.1677992 1.2415641 1.2549636 :EIG00071: 1.2549636 1.2794339 1.4455313 1.4482436 1.4508419 :EIG00076: 1.4508419 1.4626186 1.4626186 1.5029269 1.5629898 :EIG00081: 1.6046667 1.6795798 1.7253461 1.7284307 1.7284307 :EIG00086: 1.7951173 1.8117510 1.8117510 1.8267052 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180324 0.226595 2.00000000 :BAN00039: 39 0.204992 0.282639 2.00000000 :BAN00040: 40 0.226050 0.283547 2.00000000 :BAN00041: 41 0.260762 0.314800 2.00000000 :BAN00042: 42 0.282636 0.350544 2.00000000 :BAN00043: 43 0.286662 0.386378 2.00000000 :BAN00044: 44 0.290638 0.396328 2.00000000 :BAN00045: 45 0.345409 0.421127 1.91142102 :BAN00046: 46 0.345409 0.421127 1.87536497 :BAN00047: 47 0.375019 0.507832 0.11811615 :BAN00048: 48 0.375217 0.522268 0.09509787 :BAN00049: 49 0.467110 0.614527 0.00000000 :BAN00050: 50 0.467110 0.614527 0.00000000 :BAN00051: 51 0.659358 0.740969 0.00000000 :BAN00052: 52 0.676101 0.760437 0.00000000 :BAN00053: 53 0.716398 0.785782 0.00000000 Energy to separate low and high energystates: -0.11159 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89720 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49534 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.060126 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3943 6.4434 6.1872 0.0280 2.1286 4.3148 0.0000 1.3065 1.2562 1.1958 2.4288 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0906 -0.3913 6.0633 -3.4487 0.0736 -0.3787 0.0061 -0.6141 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3037 0.1661 0.3801 0.1992 6.1137 0.3291 0.0219 0.2460 :VZZ001: EFG INSIDE SPHERE 1 = 1.037908 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788619 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1708 1.591510.0138 0.0103 0.5469 1.0447 0.0000 2.0029 2.0048 2.0027 4.0034 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0832 -0.3478 0.0108 -0.5207 9.9573 -2.1084 0.0003 -2.3572 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0876 0.1775 1.5807 0.2030 0.0565 0.3109 0.0100 0.3267 :VZZ002: EFG INSIDE SPHERE 2 = -4.295693 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892797 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0232 0.0321 0.0358 0.0926 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5344 5.6113 -1.1417 0.0056 -0.9335 0.0009 -1.1968 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0963 0.0966 0.0802 0.1782 0.1365 0.0089 0.0655 :VZZ003: EFG INSIDE SPHERE 3 = -0.014960 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346583 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3601 0.0213 0.0067 1.7758 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3407 0.0405 -1.1522 0.0117 -1.2811 0.0048 -1.3071 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1426 5.3195 0.0080 0.0096 0.1443 0.0019 0.1046 :VZZ004: EFG INSIDE SPHERE 4 = 1.331411 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.952875881 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4337162549 = 26.2003843636 sum_i Sigma_oo(i)*n(i)/2= 82.085249964 *n/2= 81.9802858636 :EORB -0.668333463976 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.387696833 Ry :2S 001: 2S -59.313337218 Ry :2PP001: 2P* -51.015412588 Ry :2P 001: 2P -50.098001385 Ry :3S 001: 3S -5.981657378 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 626.348 0.000 0.000 -626.348 :1S 002: 1S -860.211688270 Ry :2S 002: 2S -108.344891073 Ry :2PP002: 2P* -96.701335740 Ry :2P 002: 2P -94.014065616 Ry :3S 002: 3S -13.102331127 Ry :3PP002: 3P* -9.191308973 Ry :3P 002: 3P -8.822273323 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.986 0.000 0.000 97.986 :1S 003: 1S -289.309976180 Ry :2S 003: 2S -29.514006949 Ry :2PP003: 2P* -23.842653675 Ry :2P 003: 2P -23.571617979 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.776592736 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.991228 0.000000 14883.116856 14889.108084 :RTO002: 2 38.996897 0.000000 34991.541876 35030.538773 :RTO003: 3 61.132710 0.000000 6037.072417 6098.205127 :RTO004: 4 23.386344 0.000000 439.212938 462.599283 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8236779 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0591932 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877588 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8927972 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3465834 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8312912 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0558343 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7887150 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8931220 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466831 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0026208 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008980 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002506 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000756 :DIS : CHARGE DISTANCE ( 0.0026208 for atom 1 spin 1) 0.0009612 :BIG check (qbig,qrms,qtot) 0.874D-03 0.984D-03 0.961D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95590 DISTAN 0.0002062 :CHARG: CLM CHARGE TOTAL 4.31731 DISTAN 0.0006305 :REDuction and DMIX in Broyd: 1.0980 0.2000 :INFO : Dynamic rescale 0.497D+01 :INFO : Number of Memory Steps 8 Skipping 16 :INFO : Reduction 0.7070 Expected 0.0397 Next 0.0492 All 0.7128 :INFO : Bounds 0.114D+00 0.200D+00 0.203D+01 0.114D+00 :DIRM : MEMORY 8/8 RESCALE 4.974 RED 0.707 PRED 0.040 NEXT 0.049 :INFO : DMIXM and Projections 0.114D+00 0.492D-01 :DIRP : |BROYD|= 0.110D-03 |PRATT|= 0.429D-03 ANGLE= 63.2 DEGREES :DIRB : |BROYD|= 0.504D-03 |PRATT|= 0.303D-02 ANGLE= 70.7 DEGREES MSEC1 MIXING SCHEME WITH 0.114 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8312403 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0558690 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7887112 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8931184 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466812 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.890938 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 179.706 0.000 0.000 179.706 partial forces :FOR003: 3.ATOM 3.280 0.000 0.000 -3.280 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 179.706 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.280 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 179.706000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.280000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE500:500. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39136E+00 :EFG001: EFG = 1.01629 *10**21 V / m**2 V20 TOT/SRF= 0.88014 -0.02352 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50815 0.00000 0.00000 -0.50815 0.00000 0.00000 0.00000 -0.50815 0.00000 0.00000 -0.50815 0.00000 0.00000 0.00000 1.01629 0.00000 0.00000 1.01629 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17758E+00 :EFG002: EFG = -4.30084 *10**21 V / m**2 V20 TOT/SRF= -3.72463 -0.01361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.15042 0.00000 0.00000 2.15042 0.00000 0.00000 0.00000 2.15042 0.00000 0.00000 2.15042 0.00000 0.00000 0.00000 -4.30084 0.00000 0.00000 -4.30084 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10602E+00 :EFG003: EFG = -0.02560 *10**21 V / m**2 V20 TOT/SRF= -0.02217 -0.01029 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.01280 0.00000 0.00000 0.01280 0.00000 0.00000 0.00000 0.01280 0.00000 0.00000 0.01280 0.00000 0.00000 0.00000 -0.02560 0.00000 0.00000 -0.02560 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51498E+00 :EFG004: EFG = 1.31048 *10**21 V / m**2 V20 TOT/SRF= 1.13491 -0.01538 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65524 0.00000 0.00000 -0.65524 0.00000 0.00000 0.00000 -0.65524 0.00000 0.00000 -0.65524 0.00000 0.00000 0.00000 1.31048 0.00000 0.00000 1.31048 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 805.778 0.000 0.000 805.778 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 101.125 0.000 0.000 -101.125 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4147882E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4147882E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3899126E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3899126E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312410E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312410E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1106493E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1106493E-01 :DEN : DENSITY INTEGRALS = -7306.451384 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.52027 0.20553 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28908 -0.52027 -0.76880 v5,v5c,v5x -0.51930 0.20553 -0.72483 :VZERY:v0,v0c,v0x -0.71391 0.00000 -0.71391 v5,v5c,v5x -0.71391 0.00000 -0.71391 :VZERX:v0,v0c,v0x 0.14903 0.74881 -0.59978 v5,v5c,v5x 0.14903 0.74881 -0.59978 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4955 E(BOTTOM)= -3.533 E(TOP)= -3.458 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5960 E(BOTTOM)= -2.923 E(TOP)= -2.269 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4933896 -3.4933896 -3.4870035 -3.4870035 -3.4843154 :EIG00006: -3.4829048 -2.5406573 -2.5379125 -2.1096912 -2.1095276 :EIG00011: -2.1087232 -2.1087228 -2.1084028 -2.1084028 -2.1083242 :EIG00016: -2.1083242 -2.1069489 -2.1069352 -1.3813577 -1.3249733 :EIG00021: -1.1450200 -1.1450200 -1.1410849 -1.1407065 -1.1407065 :EIG00026: -1.1160090 -0.4276953 -0.3424901 -0.0387223 -0.0387223 :EIG00031: -0.0333008 0.0039061 0.0704626 0.0704626 0.1096960 :EIG00036: 0.1556807 0.1942239 0.1942239 0.2362792 0.2816775 :EIG00041: 0.2816775 0.3481033 0.3746013 0.3963562 0.4206611 :EIG00046: 0.4206611 0.4423143 0.4997663 0.6145404 0.6145404 :EIG00051: 0.6699276 0.6777236 0.7185508 0.7200957 0.7800651 :EIG00056: 0.7981131 0.8174995 0.8671906 0.8671906 0.8751966 :EIG00061: 0.8783643 0.8783643 0.9237787 0.9285532 1.0158533 :EIG00066: 1.0245119 1.0245119 1.1678012 1.2415690 1.2549650 :EIG00071: 1.2549650 1.2794241 1.4455432 1.4482512 1.4508511 :EIG00076: 1.4508511 1.4626152 1.4626152 1.5029268 1.5629967 :EIG00081: 1.6046644 1.6795779 1.7253504 1.7284320 1.7284320 :EIG00086: 1.7951023 1.8117535 1.8117535 1.8267116 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180341 0.226607 2.00000000 :BAN00039: 39 0.205015 0.282665 2.00000000 :BAN00040: 40 0.226076 0.283574 2.00000000 :BAN00041: 41 0.260784 0.314834 2.00000000 :BAN00042: 42 0.282666 0.350577 2.00000000 :BAN00043: 43 0.286688 0.386399 2.00000000 :BAN00044: 44 0.290648 0.396363 2.00000000 :BAN00045: 45 0.345440 0.421154 1.91142054 :BAN00046: 46 0.345440 0.421154 1.87533822 :BAN00047: 47 0.375055 0.507849 0.11812324 :BAN00048: 48 0.375253 0.522285 0.09511800 :BAN00049: 49 0.467142 0.614540 0.00000000 :BAN00050: 50 0.467142 0.614540 0.00000000 :BAN00051: 51 0.659350 0.740970 0.00000000 :BAN00052: 52 0.676098 0.760433 0.00000000 :BAN00053: 53 0.716404 0.785778 0.00000000 Energy to separate low and high energystates: -0.11161 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89723 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49537 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059900 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3943 6.4434 6.1870 0.0280 2.1286 4.3148 0.0000 1.3064 1.2562 1.1958 2.4286 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0906 -0.3913 6.0633 -3.4487 0.0736 -0.3787 0.0061 -0.6141 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3037 0.1661 0.3801 0.1992 6.1135 0.3291 0.0219 0.2461 :VZZ001: EFG INSIDE SPHERE 1 = 1.038821 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788676 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1708 1.591610.0138 0.0103 0.5469 1.0447 0.0000 2.0029 2.0048 2.0027 4.0034 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0832 -0.3478 0.0108 -0.5207 9.9573 -2.1084 0.0003 -2.3572 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0876 0.1775 1.5807 0.2030 0.0565 0.3110 0.0100 0.3267 :VZZ002: EFG INSIDE SPHERE 2 = -4.296758 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892821 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0232 0.0321 0.0358 0.0926 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5344 5.6113 -1.1417 0.0056 -0.9334 0.0009 -1.1968 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0963 0.0966 0.0802 0.1782 0.1365 0.0089 0.0655 :VZZ003: EFG INSIDE SPHERE 3 = -0.015012 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346598 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3601 0.0213 0.0067 1.7758 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3407 0.0405 -1.1522 0.0117 -1.2811 0.0048 -1.3071 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1426 5.3195 0.0080 0.0096 0.1443 0.0019 0.1046 :VZZ004: EFG INSIDE SPHERE 4 = 1.331121 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.952205722 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4337162549 = 26.2003843636 sum_i Sigma_oo(i)*n(i)/2= 82.085249964 *n/2= 81.9802858636 :EORB -0.668333463976 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.387693373 Ry :2S 001: 2S -59.313316728 Ry :2PP001: 2P* -51.015394362 Ry :2P 001: 2P -50.097982956 Ry :3S 001: 3S -5.981619961 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 626.204 0.000 0.000 -626.204 :1S 002: 1S -860.211685436 Ry :2S 002: 2S -108.344887064 Ry :2PP002: 2P* -96.701331941 Ry :2P 002: 2P -94.014061790 Ry :3S 002: 3S -13.102325326 Ry :3PP002: 3P* -9.191303185 Ry :3P 002: 3P -8.822267517 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.893 0.000 0.000 97.893 :1S 003: 1S -289.309989633 Ry :2S 003: 2S -29.514021063 Ry :2PP003: 2P* -23.842667713 Ry :2P 003: 2P -23.571632022 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.776615797 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.991073 0.000000 14883.117142 14889.108215 :RTO002: 2 38.996841 0.000000 34991.541899 35030.538740 :RTO003: 3 61.132779 0.000000 6037.072386 6098.205165 :RTO004: 4 23.386376 0.000000 439.212940 462.599316 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8239402 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0589670 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878158 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928206 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3465981 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8312403 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0558690 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7887112 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8931184 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466812 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0024177 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008392 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002296 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000626 :DIS : CHARGE DISTANCE ( 0.0024177 for atom 1 spin 1) 0.0008873 :BIG check (qbig,qrms,qtot) 0.806D-03 0.909D-03 0.887D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95588 DISTAN 0.0001925 :CHARG: CLM CHARGE TOTAL 4.31731 DISTAN 0.0005827 :REDuction and DMIX in Broyd: 1.0982 0.2000 :INFO : Dynamic rescale 0.513D+01 :INFO : Number of Memory Steps 8 Skipping 17 :INFO : Reduction 0.9289 Expected 0.0492 Next 0.0306 All 0.9244 :INFO : Bounds 0.123D+00 0.200D+00 0.327D+01 0.123D+00 :DIRM : MEMORY 8/8 RESCALE 5.133 RED 0.929 PRED 0.049 NEXT 0.031 :INFO : DMIXM and Projections 0.123D+00 0.306D-01 :DIRP : |BROYD|= 0.286D-03 |PRATT|= 0.447D-03 ANGLE= 62.2 DEGREES :DIRB : |BROYD|= 0.154D-02 |PRATT|= 0.303D-02 ANGLE= 71.9 DEGREES MSEC1 MIXING SCHEME WITH 0.123 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8310964 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0559627 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7887030 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8931102 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466759 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.890884 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 179.574 0.000 0.000 179.574 partial forces :FOR003: 3.ATOM 3.232 0.000 0.000 -3.232 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 179.574 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.232 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 179.574000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.232000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE501:501. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39143E+00 :EFG001: EFG = 1.01243 *10**21 V / m**2 V20 TOT/SRF= 0.87679 -0.02350 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50622 0.00000 0.00000 -0.50622 0.00000 0.00000 0.00000 -0.50622 0.00000 0.00000 -0.50622 0.00000 0.00000 0.00000 1.01243 0.00000 0.00000 1.01243 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17760E+00 :EFG002: EFG = -4.29984 *10**21 V / m**2 V20 TOT/SRF= -3.72377 -0.01361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.14992 0.00000 0.00000 2.14992 0.00000 0.00000 0.00000 2.14992 0.00000 0.00000 2.14992 0.00000 0.00000 0.00000 -4.29984 0.00000 0.00000 -4.29984 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10598E+00 :EFG003: EFG = -0.02539 *10**21 V / m**2 V20 TOT/SRF= -0.02199 -0.01031 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.01270 0.00000 0.00000 0.01270 0.00000 0.00000 0.00000 0.01270 0.00000 0.00000 0.01270 0.00000 0.00000 0.00000 -0.02539 0.00000 0.00000 -0.02539 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51493E+00 :EFG004: EFG = 1.31009 *10**21 V / m**2 V20 TOT/SRF= 1.13457 -0.01537 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65505 0.00000 0.00000 -0.65505 0.00000 0.00000 0.00000 -0.65505 0.00000 0.00000 -0.65505 0.00000 0.00000 0.00000 1.31009 0.00000 0.00000 1.31009 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 804.602 0.000 0.000 804.602 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.809 0.000 0.000 -100.809 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4148026E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4148026E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3899107E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3899107E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312400E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312400E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1106507E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1106507E-01 :DEN : DENSITY INTEGRALS = -7306.453816 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.52018 0.20548 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28898 -0.52018 -0.76881 v5,v5c,v5x -0.51935 0.20548 -0.72483 :VZERY:v0,v0c,v0x -0.71391 0.00000 -0.71391 v5,v5c,v5x -0.71391 0.00000 -0.71391 :VZERX:v0,v0c,v0x 0.14903 0.74880 -0.59977 v5,v5c,v5x 0.14903 0.74880 -0.59977 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4955 E(BOTTOM)= -3.533 E(TOP)= -3.458 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5960 E(BOTTOM)= -2.923 E(TOP)= -2.269 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4932856 -3.4932856 -3.4868993 -3.4868993 -3.4842034 :EIG00006: -3.4827927 -2.5406979 -2.5379530 -2.1096765 -2.1095128 :EIG00011: -2.1087087 -2.1087083 -2.1083880 -2.1083880 -2.1083093 :EIG00016: -2.1083093 -2.1069340 -2.1069202 -1.3814107 -1.3250284 :EIG00021: -1.1450615 -1.1450615 -1.1411226 -1.1407480 -1.1407480 :EIG00026: -1.1160485 -0.4276578 -0.3424668 -0.0387757 -0.0387757 :EIG00031: -0.0333434 0.0038532 0.0704084 0.0704084 0.1097353 :EIG00036: 0.1557382 0.1942979 0.1942979 0.2363765 0.2817393 :EIG00041: 0.2817393 0.3481956 0.3746681 0.3964567 0.4207382 :EIG00046: 0.4207382 0.4424167 0.4997750 0.6145790 0.6145790 :EIG00051: 0.6699353 0.6777148 0.7185909 0.7200818 0.7800244 :EIG00056: 0.7980853 0.8174600 0.8671726 0.8671726 0.8751777 :EIG00061: 0.8783387 0.8783387 0.9237632 0.9285888 1.0158555 :EIG00066: 1.0245227 1.0245227 1.1678067 1.2415816 1.2549686 :EIG00071: 1.2549686 1.2793947 1.4455779 1.4482741 1.4508778 :EIG00076: 1.4508778 1.4626052 1.4626052 1.5029273 1.5630176 :EIG00081: 1.6046583 1.6795733 1.7253628 1.7284357 1.7284357 :EIG00086: 1.7950590 1.8117604 1.8117604 1.8267306 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180390 0.226644 2.00000000 :BAN00039: 39 0.205083 0.282739 2.00000000 :BAN00040: 40 0.226152 0.283653 2.00000000 :BAN00041: 41 0.260850 0.314931 2.00000000 :BAN00042: 42 0.282754 0.350674 2.00000000 :BAN00043: 43 0.286765 0.386460 2.00000000 :BAN00044: 44 0.290675 0.396464 2.00000000 :BAN00045: 45 0.345530 0.421231 1.91141609 :BAN00046: 46 0.345530 0.421231 1.87526168 :BAN00047: 47 0.375159 0.507898 0.11814268 :BAN00048: 48 0.375357 0.522332 0.09517955 :BAN00049: 49 0.467233 0.614579 0.00000000 :BAN00050: 50 0.467233 0.614579 0.00000000 :BAN00051: 51 0.659330 0.740976 0.00000000 :BAN00052: 52 0.676087 0.760422 0.00000000 :BAN00053: 53 0.716423 0.785769 0.00000000 Energy to separate low and high energystates: -0.11166 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89731 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49546 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059248 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3943 6.4434 6.1864 0.0280 2.1286 4.3148 0.0000 1.3063 1.2561 1.1957 2.4283 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0906 -0.3913 6.0633 -3.4486 0.0735 -0.3787 0.0061 -0.6140 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3037 0.1662 0.3801 0.1993 6.1129 0.3292 0.0219 0.2461 :VZZ001: EFG INSIDE SPHERE 1 = 1.042861 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788840 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1707 1.591810.0138 0.0103 0.5470 1.0448 0.0000 2.0029 2.0048 2.0027 4.0034 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0832 -0.3478 0.0108 -0.5208 9.9573 -2.1084 0.0003 -2.3574 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0876 0.1775 1.5809 0.2031 0.0565 0.3111 0.0100 0.3268 :VZZ002: EFG INSIDE SPHERE 2 = -4.300093 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892888 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0232 0.0321 0.0358 0.0926 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5344 5.6113 -1.1418 0.0056 -0.9334 0.0009 -1.1968 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0963 0.0966 0.0802 0.1782 0.1365 0.0089 0.0655 :VZZ003: EFG INSIDE SPHERE 3 = -0.015203 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346639 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3601 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3407 0.0405 -1.1522 0.0117 -1.2811 0.0048 -1.3071 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1427 5.3196 0.0079 0.0096 0.1444 0.0019 0.1046 :VZZ004: EFG INSIDE SPHERE 4 = 1.330302 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.950287376 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4337162549 = 26.2003843636 sum_i Sigma_oo(i)*n(i)/2= 82.085249964 *n/2= 81.9802858636 :EORB -0.668333463976 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.387683721 Ry :2S 001: 2S -59.313257737 Ry :2PP001: 2P* -51.015341863 Ry :2P 001: 2P -50.097929875 Ry :3S 001: 3S -5.981512701 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 625.547 0.000 0.000 -625.547 :1S 002: 1S -860.211682251 Ry :2S 002: 2S -108.344880354 Ry :2PP002: 2P* -96.701325913 Ry :2P 002: 2P -94.014055673 Ry :3S 002: 3S -13.102310797 Ry :3PP002: 3P* -9.191288657 Ry :3P 002: 3P -8.822252877 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.700 0.000 0.000 97.700 :1S 003: 1S -289.310026641 Ry :2S 003: 2S -29.514059748 Ry :2PP003: 2P* -23.842706201 Ry :2P 003: 2P -23.571670523 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.776678198 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.990618 0.000000 14883.117934 14889.108552 :RTO002: 2 38.996676 0.000000 34991.542022 35030.538698 :RTO003: 3 61.132967 0.000000 6037.072292 6098.205259 :RTO004: 4 23.386458 0.000000 439.212940 462.599398 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8247002 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0583145 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879805 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928877 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466388 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8310964 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0559627 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7887030 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8931102 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466759 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0018348 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006739 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001708 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000283 :DIS : CHARGE DISTANCE ( 0.0018348 for atom 1 spin 1) 0.0006770 :BIG check (qbig,qrms,qtot) 0.612D-03 0.694D-03 0.677D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95579 DISTAN 0.0001547 :CHARG: CLM CHARGE TOTAL 4.31731 DISTAN 0.0004454 :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Dynamic rescale 0.530D+01 :INFO : Number of Memory Steps 8 Skipping 18 :INFO : Reduction 0.7842 Expected 0.0306 Next 0.0329 All 0.7654 :INFO : Bounds 0.161D+00 0.200D+00 0.304D+01 0.161D+00 :DIRM : MEMORY 8/8 RESCALE 5.300 RED 0.784 PRED 0.031 NEXT 0.033 :INFO : DMIXM and Projections 0.161D+00 0.329D-01 :DIRP : |BROYD|= 0.101D-03 |PRATT|= 0.485D-03 ANGLE= 41.2 DEGREES :DIRB : |BROYD|= 0.457D-03 |PRATT|= 0.304D-02 ANGLE= 69.1 DEGREES MSEC1 MIXING SCHEME WITH 0.161 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8310595 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0559910 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7886924 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8931084 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466785 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.890728 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 179.055 0.000 0.000 179.055 partial forces :FOR003: 3.ATOM 3.109 0.000 0.000 -3.109 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 179.055 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.109 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 179.055000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.109000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE502:502. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39144E+00 :EFG001: EFG = 1.01070 *10**21 V / m**2 V20 TOT/SRF= 0.87529 -0.02349 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50535 0.00000 0.00000 -0.50535 0.00000 0.00000 0.00000 -0.50535 0.00000 0.00000 -0.50535 0.00000 0.00000 0.00000 1.01070 0.00000 0.00000 1.01070 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17760E+00 :EFG002: EFG = -4.30023 *10**21 V / m**2 V20 TOT/SRF= -3.72410 -0.01361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.15011 0.00000 0.00000 2.15011 0.00000 0.00000 0.00000 2.15011 0.00000 0.00000 2.15011 0.00000 0.00000 0.00000 -4.30023 0.00000 0.00000 -4.30023 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10598E+00 :EFG003: EFG = -0.02555 *10**21 V / m**2 V20 TOT/SRF= -0.02212 -0.01032 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.01277 0.00000 0.00000 0.01277 0.00000 0.00000 0.00000 0.01277 0.00000 0.00000 0.01277 0.00000 0.00000 0.00000 -0.02555 0.00000 0.00000 -0.02555 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51492E+00 :EFG004: EFG = 1.30996 *10**21 V / m**2 V20 TOT/SRF= 1.13446 -0.01537 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65498 0.00000 0.00000 -0.65498 0.00000 0.00000 0.00000 -0.65498 0.00000 0.00000 -0.65498 0.00000 0.00000 0.00000 1.30996 0.00000 0.00000 1.30996 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 804.329 0.000 0.000 804.329 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.896 0.000 0.000 -100.896 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4148336E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4148336E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3899024E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3899024E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312388E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312388E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1106499E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1106499E-01 :DEN : DENSITY INTEGRALS = -7306.454124 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.52016 0.20548 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28896 -0.52016 -0.76881 v5,v5c,v5x -0.51935 0.20548 -0.72483 :VZERY:v0,v0c,v0x -0.71391 0.00000 -0.71391 v5,v5c,v5x -0.71391 0.00000 -0.71391 :VZERX:v0,v0c,v0x 0.14903 0.74880 -0.59977 v5,v5c,v5x 0.14903 0.74880 -0.59977 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4955 E(BOTTOM)= -3.533 E(TOP)= -3.458 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5960 E(BOTTOM)= -2.923 E(TOP)= -2.269 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4932619 -3.4932619 -3.4868754 -3.4868754 -3.4841752 :EIG00006: -3.4827645 -2.5407050 -2.5379601 -2.1096828 -2.1095192 :EIG00011: -2.1087151 -2.1087147 -2.1083940 -2.1083940 -2.1083154 :EIG00016: -2.1083154 -2.1069399 -2.1069262 -1.3814138 -1.3250311 :EIG00021: -1.1450689 -1.1450689 -1.1411289 -1.1407554 -1.1407554 :EIG00026: -1.1160544 -0.4276546 -0.3424671 -0.0387786 -0.0387786 :EIG00031: -0.0333459 0.0038498 0.0704058 0.0704058 0.1097417 :EIG00036: 0.1557495 0.1943129 0.1943129 0.2363975 0.2817503 :EIG00041: 0.2817503 0.3482172 0.3746835 0.3964788 0.4207548 :EIG00046: 0.4207548 0.4424395 0.4997759 0.6145854 0.6145854 :EIG00051: 0.6699350 0.6777133 0.7185979 0.7200785 0.7800172 :EIG00056: 0.7980804 0.8174526 0.8671696 0.8671696 0.8751738 :EIG00061: 0.8783339 0.8783339 0.9237620 0.9285960 1.0158556 :EIG00066: 1.0245233 1.0245233 1.1678079 1.2415822 1.2549685 :EIG00071: 1.2549685 1.2793898 1.4455824 1.4482751 1.4508827 :EIG00076: 1.4508827 1.4626036 1.4626036 1.5029270 1.5630212 :EIG00081: 1.6046581 1.6795724 1.7253639 1.7284353 1.7284353 :EIG00086: 1.7950551 1.8117603 1.8117603 1.8267324 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180398 0.226648 2.00000000 :BAN00039: 39 0.205096 0.282756 2.00000000 :BAN00040: 40 0.226166 0.283671 2.00000000 :BAN00041: 41 0.260862 0.314953 2.00000000 :BAN00042: 42 0.282773 0.350696 2.00000000 :BAN00043: 43 0.286781 0.386474 2.00000000 :BAN00044: 44 0.290678 0.396486 2.00000000 :BAN00045: 45 0.345551 0.421247 1.91141426 :BAN00046: 46 0.345551 0.421247 1.87524242 :BAN00047: 47 0.375184 0.507908 0.11814644 :BAN00048: 48 0.375382 0.522341 0.09519687 :BAN00049: 49 0.467254 0.614585 0.00000000 :BAN00050: 50 0.467254 0.614585 0.00000000 :BAN00051: 51 0.659326 0.740976 0.00000000 :BAN00052: 52 0.676086 0.760419 0.00000000 :BAN00053: 53 0.716424 0.785768 0.00000000 Energy to separate low and high energystates: -0.11167 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89733 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49547 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059073 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3943 6.4434 6.1862 0.0280 2.1286 4.3148 0.0000 1.3063 1.2561 1.1957 2.4281 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0906 -0.3913 6.0633 -3.4485 0.0735 -0.3787 0.0061 -0.6140 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3037 0.1662 0.3801 0.1993 6.1127 0.3292 0.0219 0.2461 :VZZ001: EFG INSIDE SPHERE 1 = 1.044579 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788897 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1707 1.591810.0138 0.0103 0.5470 1.0448 0.0000 2.0029 2.0048 2.0027 4.0034 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0832 -0.3478 0.0108 -0.5208 9.9573 -2.1084 0.0003 -2.3574 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0875 0.1776 1.5810 0.2031 0.0565 0.3111 0.0100 0.3268 :VZZ002: EFG INSIDE SPHERE 2 = -4.300861 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892904 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0232 0.0322 0.0359 0.0926 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5344 5.6113 -1.1418 0.0056 -0.9334 0.0009 -1.1968 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0963 0.0966 0.0802 0.1783 0.1366 0.0089 0.0655 :VZZ003: EFG INSIDE SPHERE 3 = -0.015280 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346641 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3601 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3407 0.0405 -1.1522 0.0117 -1.2811 0.0048 -1.3071 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1427 5.3196 0.0079 0.0096 0.1444 0.0019 0.1047 :VZZ004: EFG INSIDE SPHERE 4 = 1.330231 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.949907647 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4337162549 = 26.2003843636 sum_i Sigma_oo(i)*n(i)/2= 82.085249964 *n/2= 81.9802858636 :EORB -0.668333463976 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.387678213 Ry :2S 001: 2S -59.313241947 Ry :2PP001: 2P* -51.015327411 Ry :2P 001: 2P -50.097915303 Ry :3S 001: 3S -5.981487157 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 625.380 0.000 0.000 -625.380 :1S 002: 1S -860.211689841 Ry :2S 002: 2S -108.344887615 Ry :2PP002: 2P* -96.701333227 Ry :2P 002: 2P -94.014062980 Ry :3S 002: 3S -13.102317205 Ry :3PP002: 3P* -9.191295035 Ry :3P 002: 3P -8.822259230 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.757 0.000 0.000 97.757 :1S 003: 1S -289.310033517 Ry :2S 003: 2S -29.514066703 Ry :2PP003: 2P* -23.842713148 Ry :2P 003: 2P -23.571677471 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.776679294 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.990504 0.000000 14883.118068 14889.108572 :RTO002: 2 38.996784 0.000000 34991.542023 35030.538806 :RTO003: 3 61.133012 0.000000 6037.072271 6098.205284 :RTO004: 4 23.386457 0.000000 439.212936 462.599393 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8249011 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0581395 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7880371 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929037 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466407 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8310595 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0559910 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7886924 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8931084 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466785 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016741 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006121 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001569 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000294 :DIS : CHARGE DISTANCE ( 0.0016741 for atom 1 spin 1) 0.0006181 :BIG check (qbig,qrms,qtot) 0.558D-03 0.633D-03 0.618D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95578 DISTAN 0.0001413 :CHARG: CLM CHARGE TOTAL 4.31731 DISTAN 0.0004066 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.548D+01 :INFO : Number of Memory Steps 8 Skipping 19 :INFO : Reduction 0.9132 Expected 0.0329 Next 0.0308 All 0.9128 :INFO : Bounds 0.176D+00 0.200D+00 0.325D+01 0.176D+00 :DIRM : MEMORY 8/8 RESCALE 5.481 RED 0.913 PRED 0.033 NEXT 0.031 :INFO : DMIXM and Projections 0.176D+00 0.308D-01 :DIRP : |BROYD|= 0.309D-03 |PRATT|= 0.502D-03 ANGLE= 43.5 DEGREES :DIRB : |BROYD|= 0.128D-02 |PRATT|= 0.304D-02 ANGLE= 64.1 DEGREES MSEC1 MIXING SCHEME WITH 0.176 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8309468 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0560797 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7886611 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8931011 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466848 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.890686 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 178.949 0.000 0.000 178.949 partial forces :FOR003: 3.ATOM 3.139 0.000 0.000 -3.139 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 178.949 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.139 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 178.949000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.139000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE503:503. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39147E+00 :EFG001: EFG = 1.00749 *10**21 V / m**2 V20 TOT/SRF= 0.87252 -0.02347 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50375 0.00000 0.00000 -0.50375 0.00000 0.00000 0.00000 -0.50375 0.00000 0.00000 -0.50375 0.00000 0.00000 0.00000 1.00749 0.00000 0.00000 1.00749 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17759E+00 :EFG002: EFG = -4.30249 *10**21 V / m**2 V20 TOT/SRF= -3.72607 -0.01364 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.15124 0.00000 0.00000 2.15124 0.00000 0.00000 0.00000 2.15124 0.00000 0.00000 2.15124 0.00000 0.00000 0.00000 -4.30249 0.00000 0.00000 -4.30249 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10596E+00 :EFG003: EFG = -0.02603 *10**21 V / m**2 V20 TOT/SRF= -0.02254 -0.01034 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.01302 0.00000 0.00000 0.01302 0.00000 0.00000 0.00000 0.01302 0.00000 0.00000 0.01302 0.00000 0.00000 0.00000 -0.02603 0.00000 0.00000 -0.02603 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51491E+00 :EFG004: EFG = 1.30964 *10**21 V / m**2 V20 TOT/SRF= 1.13418 -0.01535 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65482 0.00000 0.00000 -0.65482 0.00000 0.00000 0.00000 -0.65482 0.00000 0.00000 -0.65482 0.00000 0.00000 0.00000 1.30964 0.00000 0.00000 1.30964 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 803.801 0.000 0.000 803.801 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 101.072 0.000 0.000 -101.072 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4149287E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4149287E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898759E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898759E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312370E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312370E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1106472E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1106472E-01 :DEN : DENSITY INTEGRALS = -7306.455900 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.52010 0.20548 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28890 -0.52010 -0.76880 v5,v5c,v5x -0.51936 0.20548 -0.72483 :VZERY:v0,v0c,v0x -0.71391 0.00000 -0.71391 v5,v5c,v5x -0.71391 0.00000 -0.71391 :VZERX:v0,v0c,v0x 0.14902 0.74879 -0.59977 v5,v5c,v5x 0.14902 0.74879 -0.59977 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4950 E(BOTTOM)= -3.532 E(TOP)= -3.458 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5960 E(BOTTOM)= -2.923 E(TOP)= -2.269 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4931794 -3.4931794 -3.4867934 -3.4867934 -3.4840888 :EIG00006: -3.4826782 -2.5407277 -2.5379829 -2.1096990 -2.1095354 :EIG00011: -2.1087314 -2.1087310 -2.1084089 -2.1084089 -2.1083302 :EIG00016: -2.1083302 -2.1069542 -2.1069405 -1.3814249 -1.3250410 :EIG00021: -1.1450921 -1.1450921 -1.1411493 -1.1407788 -1.1407788 :EIG00026: -1.1160737 -0.4276458 -0.3424680 -0.0387891 -0.0387891 :EIG00031: -0.0333545 0.0038381 0.0703960 0.0703960 0.1097626 :EIG00036: 0.1557877 0.1943598 0.1943598 0.2364690 0.2817842 :EIG00041: 0.2817842 0.3482836 0.3747320 0.3965555 0.4208074 :EIG00046: 0.4208074 0.4425195 0.4997801 0.6146068 0.6146068 :EIG00051: 0.6699338 0.6777090 0.7186223 0.7200679 0.7799954 :EIG00056: 0.7980653 0.8174299 0.8671600 0.8671600 0.8751623 :EIG00061: 0.8783186 0.8783186 0.9237582 0.9286169 1.0158539 :EIG00066: 1.0245263 1.0245263 1.1678129 1.2415857 1.2549685 :EIG00071: 1.2549685 1.2793759 1.4455972 1.4482773 1.4508977 :EIG00076: 1.4508977 1.4625989 1.4625989 1.5029259 1.5630312 :EIG00081: 1.6046571 1.6795690 1.7253668 1.7284340 1.7284340 :EIG00086: 1.7950434 1.8117607 1.8117607 1.8267368 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180421 0.226662 2.00000000 :BAN00039: 39 0.205138 0.282809 2.00000000 :BAN00040: 40 0.226214 0.283726 2.00000000 :BAN00041: 41 0.260900 0.315025 2.00000000 :BAN00042: 42 0.282833 0.350766 2.00000000 :BAN00043: 43 0.286831 0.386518 2.00000000 :BAN00044: 44 0.290688 0.396563 2.00000000 :BAN00045: 45 0.345618 0.421299 1.91141626 :BAN00046: 46 0.345618 0.421299 1.87517796 :BAN00047: 47 0.375262 0.507941 0.11815907 :BAN00048: 48 0.375460 0.522372 0.09524671 :BAN00049: 49 0.467323 0.614607 0.00000000 :BAN00050: 50 0.467323 0.614607 0.00000000 :BAN00051: 51 0.659311 0.740979 0.00000000 :BAN00052: 52 0.676080 0.760410 0.00000000 :BAN00053: 53 0.716427 0.785763 0.00000000 Energy to separate low and high energystates: -0.11168 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89739 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49553 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.058509 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3942 6.4434 6.1857 0.0280 2.1286 4.3148 0.0000 1.3062 1.2560 1.1957 2.4278 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0906 -0.3913 6.0633 -3.4485 0.0735 -0.3787 0.0061 -0.6140 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3037 0.1662 0.3801 0.1993 6.1121 0.3293 0.0219 0.2462 :VZZ001: EFG INSIDE SPHERE 1 = 1.047033 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.789077 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1708 1.592010.0138 0.0103 0.5470 1.0449 0.0000 2.0029 2.0048 2.0027 4.0034 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0832 -0.3478 0.0108 -0.5209 9.9573 -2.1084 0.0003 -2.3576 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0875 0.1776 1.5811 0.2031 0.0565 0.3112 0.0100 0.3269 :VZZ002: EFG INSIDE SPHERE 2 = -4.303171 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892955 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1839 0.0098 1.9025 3.8054 0.0000 0.0232 0.0322 0.0359 0.0926 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5344 5.6113 -1.1418 0.0056 -0.9333 0.0009 -1.1968 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0963 0.0966 0.0802 0.1783 0.1366 0.0089 0.0655 :VZZ003: EFG INSIDE SPHERE 3 = -0.015489 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346650 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3601 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3408 0.0405 -1.1522 0.0117 -1.2812 0.0048 -1.3072 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1427 5.3196 0.0079 0.0096 0.1444 0.0019 0.1047 :VZZ004: EFG INSIDE SPHERE 4 = 1.329967 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.948581280 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4337162549 = 26.2003843636 sum_i Sigma_oo(i)*n(i)/2= 82.085249964 *n/2= 81.9802858636 :EORB -0.668333463976 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.387630308 Ry :2S 001: 2S -59.313171615 Ry :2PP001: 2P* -51.015259940 Ry :2P 001: 2P -50.097847578 Ry :3S 001: 3S -5.981401305 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 625.058 0.000 0.000 -625.058 :1S 002: 1S -860.211703854 Ry :2S 002: 2S -108.344901894 Ry :2PP002: 2P* -96.701347401 Ry :2P 002: 2P -94.014077167 Ry :3S 002: 3S -13.102333011 Ry :3PP002: 3P* -9.191310784 Ry :3P 002: 3P -8.822274980 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.862 0.000 0.000 97.862 :1S 003: 1S -289.310057883 Ry :2S 003: 2S -29.514090857 Ry :2PP003: 2P* -23.842737337 Ry :2P 003: 2P -23.571701657 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.776688411 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.990182 0.000000 14883.118228 14889.108409 :RTO002: 2 38.997095 0.000000 34991.541933 35030.539028 :RTO003: 3 61.133168 0.000000 6037.072237 6098.205405 :RTO004: 4 23.386470 0.000000 439.212933 462.599403 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8255478 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0575763 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7882169 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929543 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466501 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8309468 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0560797 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7886611 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8931011 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466848 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011687 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004161 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001125 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000281 :DIS : CHARGE DISTANCE ( 0.0011687 for atom 1 spin 1) 0.0004313 :BIG check (qbig,qrms,qtot) 0.390D-03 0.441D-03 0.431D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95575 DISTAN 0.0001003 :CHARG: CLM CHARGE TOTAL 4.31731 DISTAN 0.0002977 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.578D+01 :INFO : Number of Memory Steps 8 Skipping 20 :INFO : Reduction 0.7210 Expected 0.0308 Next 0.0983 All 0.7314 :INFO : Bounds 0.240D+00 0.200D+00 0.102D+01 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 5.782 RED 0.721 PRED 0.031 NEXT 0.098 :INFO : DMIXM and Projections 0.200D+00 0.983D-01 :DIRP : |BROYD|= 0.680D-03 |PRATT|= 0.427D-03 ANGLE= 38.4 DEGREES :DIRB : |BROYD|= 0.172D-02 |PRATT|= 0.253D-02 ANGLE= 58.4 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8307371 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0562705 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7885918 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8930773 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466919 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.890564 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 178.743 0.000 0.000 178.743 partial forces :FOR003: 3.ATOM 3.210 0.000 0.000 -3.210 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 178.743 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.210 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 178.743000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.210000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE504:504. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39158E+00 :EFG001: EFG = 1.00114 *10**21 V / m**2 V20 TOT/SRF= 0.86701 -0.02339 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50057 0.00000 0.00000 -0.50057 0.00000 0.00000 0.00000 -0.50057 0.00000 0.00000 -0.50057 0.00000 0.00000 0.00000 1.00114 0.00000 0.00000 1.00114 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17759E+00 :EFG002: EFG = -4.30901 *10**21 V / m**2 V20 TOT/SRF= -3.73171 -0.01370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.15451 0.00000 0.00000 2.15451 0.00000 0.00000 0.00000 2.15451 0.00000 0.00000 2.15451 0.00000 0.00000 0.00000 -4.30901 0.00000 0.00000 -4.30901 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10590E+00 :EFG003: EFG = -0.02706 *10**21 V / m**2 V20 TOT/SRF= -0.02344 -0.01038 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.01353 0.00000 0.00000 0.01353 0.00000 0.00000 0.00000 0.01353 0.00000 0.00000 0.01353 0.00000 0.00000 0.00000 -0.02706 0.00000 0.00000 -0.02706 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51486E+00 :EFG004: EFG = 1.30912 *10**21 V / m**2 V20 TOT/SRF= 1.13374 -0.01533 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65456 0.00000 0.00000 -0.65456 0.00000 0.00000 0.00000 -0.65456 0.00000 0.00000 -0.65456 0.00000 0.00000 0.00000 1.30912 0.00000 0.00000 1.30912 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 802.913 0.000 0.000 802.913 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 101.054 0.000 0.000 -101.054 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4150008E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4150008E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898447E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898447E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312392E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312392E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1106427E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1106427E-01 :DEN : DENSITY INTEGRALS = -7306.461870 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51994 0.20544 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28874 -0.51994 -0.76880 v5,v5c,v5x -0.51940 0.20544 -0.72484 :VZERY:v0,v0c,v0x -0.71390 0.00000 -0.71390 v5,v5c,v5x -0.71390 0.00000 -0.71390 :VZERX:v0,v0c,v0x 0.14902 0.74878 -0.59976 v5,v5c,v5x 0.14902 0.74878 -0.59976 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4945 E(BOTTOM)= -3.532 E(TOP)= -3.457 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5960 E(BOTTOM)= -2.923 E(TOP)= -2.269 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4929803 -3.4929803 -3.4865944 -3.4865944 -3.4838794 :EIG00006: -3.4824687 -2.5407937 -2.5380489 -2.1097161 -2.1095525 :EIG00011: -2.1087487 -2.1087483 -2.1084221 -2.1084221 -2.1083434 :EIG00016: -2.1083434 -2.1069661 -2.1069524 -1.3814769 -1.3250923 :EIG00021: -1.1451588 -1.1451588 -1.1412091 -1.1408458 -1.1408458 :EIG00026: -1.1161329 -0.4276109 -0.3424566 -0.0388400 -0.0388400 :EIG00031: -0.0333959 0.0037852 0.0703454 0.0703454 0.1098214 :EIG00036: 0.1558846 0.1944770 0.1944770 0.2366423 0.2818737 :EIG00041: 0.2818737 0.3484441 0.3748500 0.3967413 0.4209378 :EIG00046: 0.4209378 0.4427113 0.4997932 0.6146649 0.6146649 :EIG00051: 0.6699361 0.6776952 0.7186873 0.7200398 0.7799337 :EIG00056: 0.7980223 0.8173673 0.8671311 0.8671311 0.8751316 :EIG00061: 0.8782756 0.8782756 0.9237433 0.9286675 1.0158476 :EIG00066: 1.0245372 1.0245372 1.1678260 1.2416011 1.2549703 :EIG00071: 1.2549703 1.2793368 1.4456422 1.4482929 1.4509377 :EIG00076: 1.4509377 1.4625850 1.4625850 1.5029208 1.5630598 :EIG00081: 1.6046523 1.6795565 1.7253786 1.7284345 1.7284345 :EIG00086: 1.7949979 1.8117654 1.8117654 1.8267526 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180484 0.226704 2.00000000 :BAN00039: 39 0.205243 0.282937 2.00000000 :BAN00040: 40 0.226334 0.283861 2.00000000 :BAN00041: 41 0.260999 0.315199 2.00000000 :BAN00042: 42 0.282984 0.350936 2.00000000 :BAN00043: 43 0.286957 0.386626 2.00000000 :BAN00044: 44 0.290722 0.396749 2.00000000 :BAN00045: 45 0.345780 0.421429 1.91141900 :BAN00046: 46 0.345780 0.421429 1.87502824 :BAN00047: 47 0.375449 0.508024 0.11819196 :BAN00048: 48 0.375647 0.522451 0.09536080 :BAN00049: 49 0.467490 0.614665 0.00000000 :BAN00050: 50 0.467490 0.614665 0.00000000 :BAN00051: 51 0.659274 0.740987 0.00000000 :BAN00052: 52 0.676063 0.760389 0.00000000 :BAN00053: 53 0.716442 0.785749 0.00000000 Energy to separate low and high energystates: -0.11172 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89753 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49568 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.057213 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3942 6.4434 6.1844 0.0280 2.1286 4.3148 0.0000 1.3060 1.2558 1.1955 2.4271 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0906 -0.3912 6.0633 -3.4483 0.0735 -0.3787 0.0061 -0.6140 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3037 0.1663 0.3801 0.1994 6.1109 0.3294 0.0219 0.2463 :VZZ001: EFG INSIDE SPHERE 1 = 1.053099 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.789464 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1708 1.592310.0138 0.0103 0.5472 1.0452 0.0000 2.0029 2.0048 2.0027 4.0034 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0833 -0.3478 0.0108 -0.5211 9.9573 -2.1084 0.0003 -2.3579 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0875 0.1776 1.5815 0.2032 0.0565 0.3113 0.0100 0.3270 :VZZ002: EFG INSIDE SPHERE 2 = -4.308387 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.893078 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1840 0.0098 1.9025 3.8055 0.0000 0.0233 0.0322 0.0359 0.0927 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5345 5.6113 -1.1419 0.0056 -0.9333 0.0009 -1.1968 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0963 0.0966 0.0802 0.1784 0.1367 0.0089 0.0655 :VZZ003: EFG INSIDE SPHERE 3 = -0.015949 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346692 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3601 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3408 0.0405 -1.1522 0.0117 -1.2812 0.0048 -1.3072 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1429 5.3196 0.0078 0.0096 0.1445 0.0019 0.1047 :VZZ004: EFG INSIDE SPHERE 4 = 1.329033 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.945352636 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4337162549 = 26.2003843636 sum_i Sigma_oo(i)*n(i)/2= 82.085249964 *n/2= 81.9802858636 :EORB -0.668333463976 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.387418360 Ry :2S 001: 2S -59.312955789 Ry :2PP001: 2P* -51.015044627 Ry :2P 001: 2P -50.097632221 Ry :3S 001: 3S -5.981194909 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 624.581 0.000 0.000 -624.581 :1S 002: 1S -860.211712706 Ry :2S 002: 2S -108.344910548 Ry :2PP002: 2P* -96.701355847 Ry :2P 002: 2P -94.014085639 Ry :3S 002: 3S -13.102348378 Ry :3PP002: 3P* -9.191326092 Ry :3P 002: 3P -8.822290376 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.820 0.000 0.000 97.820 :1S 003: 1S -289.310128965 Ry :2S 003: 2S -29.514162328 Ry :2PP003: 2P* -23.842808807 Ry :2P 003: 2P -23.571773125 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.776748112 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.989462 0.000000 14883.117736 14889.107197 :RTO002: 2 38.997532 0.000000 34991.541751 35030.539282 :RTO003: 3 61.133576 0.000000 6037.072207 6098.205783 :RTO004: 4 23.386554 0.000000 439.212944 462.599498 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8270349 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0562796 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7886048 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8930779 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466919 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8307371 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0562705 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7885918 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8930773 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466919 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002973 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000190 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000049 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000049 :DIS : CHARGE DISTANCE ( 0.0002973 for atom 1 spin 1) 0.0000815 :BIG check (qbig,qrms,qtot) 0.991D-04 0.105D-03 0.815D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95578 DISTAN 0.0000355 :CHARG: CLM CHARGE TOTAL 4.31731 DISTAN 0.0000752 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.567D+01 :INFO : Number of Memory Steps 8 Skipping 21 :INFO : Reduction 0.3074 Expected 0.0983 Next 0.3637 All 0.2560 :INFO : Bounds 0.400D+00 0.200D+00 0.275D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 5.670 RED 0.307 PRED 0.098 NEXT 0.364 :INFO : DMIXM and Projections 0.200D+00 0.364D+00 :DIRP : |BROYD|= 0.233D-03 |PRATT|= 0.148D-03 ANGLE= 40.6 DEGREES :DIRB : |BROYD|= 0.138D-02 |PRATT|= 0.648D-03 ANGLE= 24.5 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8307832 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0562507 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7885909 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8930759 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466908 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.890269 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 178.332 0.000 0.000 178.332 partial forces :FOR003: 3.ATOM 3.234 0.000 0.000 -3.234 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 178.332 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.234 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 178.332000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.234000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE505:505. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39158E+00 :EFG001: EFG = 1.00165 *10**21 V / m**2 V20 TOT/SRF= 0.86746 -0.02338 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50083 0.00000 0.00000 -0.50083 0.00000 0.00000 0.00000 -0.50083 0.00000 0.00000 -0.50083 0.00000 0.00000 0.00000 1.00165 0.00000 0.00000 1.00165 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17759E+00 :EFG002: EFG = -4.31118 *10**21 V / m**2 V20 TOT/SRF= -3.73359 -0.01370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.15559 0.00000 0.00000 2.15559 0.00000 0.00000 0.00000 2.15559 0.00000 0.00000 2.15559 0.00000 0.00000 0.00000 -4.31118 0.00000 0.00000 -4.31118 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10590E+00 :EFG003: EFG = -0.02764 *10**21 V / m**2 V20 TOT/SRF= -0.02394 -0.01038 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.01382 0.00000 0.00000 0.01382 0.00000 0.00000 0.00000 0.01382 0.00000 0.00000 0.01382 0.00000 0.00000 0.00000 -0.02764 0.00000 0.00000 -0.02764 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51486E+00 :EFG004: EFG = 1.30942 *10**21 V / m**2 V20 TOT/SRF= 1.13399 -0.01533 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65471 0.00000 0.00000 -0.65471 0.00000 0.00000 0.00000 -0.65471 0.00000 0.00000 -0.65471 0.00000 0.00000 0.00000 1.30942 0.00000 0.00000 1.30942 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 802.941 0.000 0.000 802.941 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 101.071 0.000 0.000 -101.071 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4149883E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4149883E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898382E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898382E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312413E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312413E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1106400E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1106400E-01 :DEN : DENSITY INTEGRALS = -7306.463450 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51995 0.20543 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28874 -0.51995 -0.76880 v5,v5c,v5x -0.51940 0.20543 -0.72484 :VZERY:v0,v0c,v0x -0.71391 0.00000 -0.71391 v5,v5c,v5x -0.71391 0.00000 -0.71391 :VZERX:v0,v0c,v0x 0.14902 0.74878 -0.59976 v5,v5c,v5x 0.14902 0.74878 -0.59976 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4945 E(BOTTOM)= -3.532 E(TOP)= -3.457 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5960 E(BOTTOM)= -2.923 E(TOP)= -2.269 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4929798 -3.4929798 -3.4865938 -3.4865938 -3.4838780 :EIG00006: -3.4824673 -2.5407930 -2.5380482 -2.1097167 -2.1095530 :EIG00011: -2.1087492 -2.1087488 -2.1084224 -2.1084224 -2.1083438 :EIG00016: -2.1083438 -2.1069664 -2.1069527 -1.3814758 -1.3250913 :EIG00021: -1.1451580 -1.1451580 -1.1412080 -1.1408450 -1.1408450 :EIG00026: -1.1161318 -0.4276130 -0.3424576 -0.0388388 -0.0388388 :EIG00031: -0.0333952 0.0037861 0.0703465 0.0703465 0.1098194 :EIG00036: 0.1558824 0.1944739 0.1944739 0.2366384 0.2818711 :EIG00041: 0.2818711 0.3484414 0.3748481 0.3967394 0.4209359 :EIG00046: 0.4209359 0.4427096 0.4997926 0.6146651 0.6146651 :EIG00051: 0.6699356 0.6776956 0.7186880 0.7200398 0.7799351 :EIG00056: 0.7980231 0.8173685 0.8671314 0.8671314 0.8751318 :EIG00061: 0.8782765 0.8782765 0.9237442 0.9286638 1.0158457 :EIG00066: 1.0245355 1.0245355 1.1678271 1.2416010 1.2549695 :EIG00071: 1.2549695 1.2793375 1.4456424 1.4482920 1.4509364 :EIG00076: 1.4509364 1.4625853 1.4625853 1.5029190 1.5630596 :EIG00081: 1.6046530 1.6795548 1.7253769 1.7284345 1.7284345 :EIG00086: 1.7949999 1.8117648 1.8117648 1.8267495 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180481 0.226703 2.00000000 :BAN00039: 39 0.205240 0.282935 2.00000000 :BAN00040: 40 0.226331 0.283858 2.00000000 :BAN00041: 41 0.260997 0.315196 2.00000000 :BAN00042: 42 0.282981 0.350933 2.00000000 :BAN00043: 43 0.286955 0.386624 2.00000000 :BAN00044: 44 0.290721 0.396747 2.00000000 :BAN00045: 45 0.345777 0.421428 1.91141894 :BAN00046: 46 0.345777 0.421428 1.87502974 :BAN00047: 47 0.375447 0.508023 0.11818965 :BAN00048: 48 0.375645 0.522450 0.09535903 :BAN00049: 49 0.467489 0.614665 0.00000000 :BAN00050: 50 0.467489 0.614665 0.00000000 :BAN00051: 51 0.659274 0.740987 0.00000000 :BAN00052: 52 0.676064 0.760390 0.00000000 :BAN00053: 53 0.716442 0.785749 0.00000000 Energy to separate low and high energystates: -0.11172 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89753 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49541 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059117 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3942 6.4433 6.1865 0.0280 2.1284 4.3149 0.0000 1.3083 1.2567 1.1930 2.4285 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0906 -0.3912 6.0633 -3.4483 0.0735 -0.3787 0.0061 -0.6140 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3036 0.1661 0.3800 0.1992 6.1130 0.3293 0.0219 0.2462 :VZZ001: EFG INSIDE SPHERE 1 = 0.949640 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788578 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1707 1.591410.0139 0.0103 0.5470 1.0444 0.0000 2.0029 2.0048 2.0027 4.0034 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0833 -0.3478 0.0108 -0.5211 9.9573 -2.1084 0.0003 -2.3579 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0874 0.1772 1.5806 0.2030 0.0566 0.3111 0.0101 0.3270 :VZZ002: EFG INSIDE SPHERE 2 = -4.349565 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892847 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0233 0.0321 0.0358 0.0926 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5345 5.6113 -1.1419 0.0056 -0.9333 0.0009 -1.1968 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0961 0.0966 0.0801 0.1782 0.1361 0.0089 0.0653 :VZZ003: EFG INSIDE SPHERE 3 = -0.019786 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346627 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3601 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3408 0.0405 -1.1522 0.0117 -1.2812 0.0048 -1.3072 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1423 5.3196 0.0079 0.0096 0.1440 0.0019 0.1044 :VZZ004: EFG INSIDE SPHERE 4 = 1.329928 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.949019545 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4645487592 = 26.2034000931 sum_i Sigma_oo(i)*n(i)/2= 82.1041496339 *n/2= 82.1590368596 :EORB -0.690077083116 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.387298281 Ry :2S 001: 2S -59.312892138 Ry :2PP001: 2P* -51.014973502 Ry :2P 001: 2P -50.097561765 Ry :3S 001: 3S -5.981193302 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 624.590 0.000 0.000 -624.590 :1S 002: 1S -860.211709487 Ry :2S 002: 2S -108.344908419 Ry :2PP002: 2P* -96.701353489 Ry :2P 002: 2P -94.014083311 Ry :3S 002: 3S -13.102348830 Ry :3PP002: 3P* -9.191326523 Ry :3P 002: 3P -8.822290835 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.839 0.000 0.000 97.839 :1S 003: 1S -289.310130364 Ry :2S 003: 2S -29.514163438 Ry :2PP003: 2P* -23.842809965 Ry :2P 003: 2P -23.571774280 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.776747934 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.988945 0.000000 14883.116459 14889.105404 :RTO002: 2 38.996155 0.000000 34991.541752 35030.537907 :RTO003: 3 61.133089 0.000000 6037.072257 6098.205346 :RTO004: 4 23.386462 0.000000 439.212950 462.599411 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8255900 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0581837 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877186 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928471 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466271 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8307832 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0562507 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7885909 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8930759 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466908 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013991 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008134 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001781 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000512 :DIS : CHARGE DISTANCE ( 0.0013991 for atom 1 spin 1) 0.0006105 :BIG check (qbig,qrms,qtot) 0.466D-03 0.576D-03 0.610D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95588 DISTAN 0.0002719 :CHARG: CLM CHARGE TOTAL 4.31731 DISTAN 0.0003600 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.535D+01 :INFO : Number of Memory Steps 8 Skipping 22 :INFO : Reduction 6.3895 Expected 0.3637 Next 0.0706 All 4.9575 :INFO : Bounds 0.100D+00 0.200D+00 0.142D+01 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 5.348 RED 6.389 PRED 0.364 NEXT 0.071 :INFO : DMIXM and Projections 0.100D+00 0.706D-01 :DIRP : |BROYD|= 0.230D-03 |PRATT|= 0.536D-03 ANGLE= 78.3 DEGREES :DIRB : |BROYD|= 0.696D-03 |PRATT|= 0.160D-02 ANGLE= 76.8 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8307422 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0562797 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7885864 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8930723 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466905 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.915651 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 178.351 0.000 0.000 178.351 partial forces :FOR003: 3.ATOM 3.232 0.000 0.000 -3.232 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 178.351 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.232 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 178.351000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.232000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE506:506. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39159E+00 :EFG001: EFG = 1.00220 *10**21 V / m**2 V20 TOT/SRF= 0.86793 -0.02338 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50110 0.00000 0.00000 -0.50110 0.00000 0.00000 0.00000 -0.50110 0.00000 0.00000 -0.50110 0.00000 0.00000 0.00000 1.00220 0.00000 0.00000 1.00220 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17760E+00 :EFG002: EFG = -4.31110 *10**21 V / m**2 V20 TOT/SRF= -3.73353 -0.01371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.15555 0.00000 0.00000 2.15555 0.00000 0.00000 0.00000 2.15555 0.00000 0.00000 2.15555 0.00000 0.00000 0.00000 -4.31110 0.00000 0.00000 -4.31110 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10589E+00 :EFG003: EFG = -0.02723 *10**21 V / m**2 V20 TOT/SRF= -0.02358 -0.01038 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.01361 0.00000 0.00000 0.01361 0.00000 0.00000 0.00000 0.01361 0.00000 0.00000 0.01361 0.00000 0.00000 0.00000 -0.02723 0.00000 0.00000 -0.02723 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51485E+00 :EFG004: EFG = 1.30914 *10**21 V / m**2 V20 TOT/SRF= 1.13375 -0.01533 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65457 0.00000 0.00000 -0.65457 0.00000 0.00000 0.00000 -0.65457 0.00000 0.00000 -0.65457 0.00000 0.00000 0.00000 1.30914 0.00000 0.00000 1.30914 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 803.202 0.000 0.000 803.202 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.864 0.000 0.000 -100.864 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4149460E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4149460E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898597E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898597E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312426E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312426E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1106419E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1106419E-01 :DEN : DENSITY INTEGRALS = -7306.462878 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51993 0.20542 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28873 -0.51993 -0.76880 v5,v5c,v5x -0.51941 0.20542 -0.72484 :VZERY:v0,v0c,v0x -0.71390 0.00000 -0.71390 v5,v5c,v5x -0.71390 0.00000 -0.71390 :VZERX:v0,v0c,v0x 0.14902 0.74878 -0.59976 v5,v5c,v5x 0.14902 0.74878 -0.59976 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4945 E(BOTTOM)= -3.532 E(TOP)= -3.457 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5960 E(BOTTOM)= -2.923 E(TOP)= -2.269 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4929675 -3.4929675 -3.4865815 -3.4865815 -3.4838674 :EIG00006: -3.4824566 -2.5408022 -2.5380573 -2.1097120 -2.1095483 :EIG00011: -2.1087445 -2.1087441 -2.1084169 -2.1084169 -2.1083383 :EIG00016: -2.1083383 -2.1069607 -2.1069470 -1.3814875 -1.3251036 :EIG00021: -1.1451673 -1.1451673 -1.1412167 -1.1408542 -1.1408542 :EIG00026: -1.1161410 -0.4276054 -0.3424525 -0.0388506 -0.0388506 :EIG00031: -0.0334046 0.0037746 0.0703344 0.0703344 0.1098278 :EIG00036: 0.1558924 0.1944845 0.1944845 0.2366535 0.2818806 :EIG00041: 0.2818806 0.3484531 0.3748572 0.3967537 0.4209462 :EIG00046: 0.4209462 0.4427234 0.4997953 0.6146700 0.6146700 :EIG00051: 0.6699373 0.6776926 0.7186931 0.7200365 0.7799265 :EIG00056: 0.7980172 0.8173603 0.8671269 0.8671269 0.8751289 :EIG00061: 0.8782704 0.8782704 0.9237407 0.9286693 1.0158452 :EIG00066: 1.0245391 1.0245391 1.1678274 1.2416048 1.2549708 :EIG00071: 1.2549708 1.2793332 1.4456473 1.4482961 1.4509411 :EIG00076: 1.4509411 1.4625832 1.4625832 1.5029189 1.5630623 :EIG00081: 1.6046512 1.6795536 1.7253804 1.7284354 1.7284354 :EIG00086: 1.7949902 1.8117668 1.8117668 1.8267543 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180490 0.226709 2.00000000 :BAN00039: 39 0.205250 0.282946 2.00000000 :BAN00040: 40 0.226342 0.283869 2.00000000 :BAN00041: 41 0.261007 0.315210 2.00000000 :BAN00042: 42 0.282994 0.350945 2.00000000 :BAN00043: 43 0.286966 0.386633 2.00000000 :BAN00044: 44 0.290728 0.396761 2.00000000 :BAN00045: 45 0.345789 0.421438 1.91142173 :BAN00046: 46 0.345789 0.421438 1.87502408 :BAN00047: 47 0.375459 0.508030 0.11819806 :BAN00048: 48 0.375658 0.522458 0.09536596 :BAN00049: 49 0.467501 0.614670 0.00000000 :BAN00050: 50 0.467501 0.614670 0.00000000 :BAN00051: 51 0.659270 0.740987 0.00000000 :BAN00052: 52 0.676061 0.760387 0.00000000 :BAN00053: 53 0.716445 0.785747 0.00000000 Energy to separate low and high energystates: -0.11173 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89754 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49542 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059042 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3942 6.4433 6.1864 0.0280 2.1284 4.3148 0.0000 1.3083 1.2567 1.1930 2.4285 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0906 -0.3912 6.0633 -3.4483 0.0735 -0.3787 0.0061 -0.6140 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3036 0.1661 0.3800 0.1992 6.1129 0.3293 0.0219 0.2462 :VZZ001: EFG INSIDE SPHERE 1 = 0.949334 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788594 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1707 1.591410.0139 0.0103 0.5470 1.0444 0.0000 2.0029 2.0048 2.0027 4.0034 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0833 -0.3478 0.0108 -0.5211 9.9573 -2.1084 0.0003 -2.3579 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0874 0.1772 1.5806 0.2030 0.0566 0.3112 0.0101 0.3270 :VZZ002: EFG INSIDE SPHERE 2 = -4.349650 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892858 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0233 0.0321 0.0359 0.0926 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5345 5.6113 -1.1419 0.0056 -0.9333 0.0009 -1.1969 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0961 0.0966 0.0801 0.1782 0.1362 0.0089 0.0653 :VZZ003: EFG INSIDE SPHERE 3 = -0.019726 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346635 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3601 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3408 0.0405 -1.1522 0.0117 -1.2812 0.0048 -1.3072 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1423 5.3196 0.0078 0.0096 0.1440 0.0019 0.1044 :VZZ004: EFG INSIDE SPHERE 4 = 1.329751 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.948825868 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4645487592 = 26.2034000931 sum_i Sigma_oo(i)*n(i)/2= 82.1041496339 *n/2= 82.1590368596 :EORB -0.690077083116 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.387355952 Ry :2S 001: 2S -59.312919212 Ry :2PP001: 2P* -51.015004787 Ry :2P 001: 2P -50.097592671 Ry :3S 001: 3S -5.981182194 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 624.784 0.000 0.000 -624.784 :1S 002: 1S -860.211708236 Ry :2S 002: 2S -108.344904992 Ry :2PP002: 2P* -96.701350416 Ry :2P 002: 2P -94.014080192 Ry :3S 002: 3S -13.102343516 Ry :3PP002: 3P* -9.191321257 Ry :3P 002: 3P -8.822285570 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.682 0.000 0.000 97.682 :1S 003: 1S -289.310137388 Ry :2S 003: 2S -29.514171618 Ry :2PP003: 2P* -23.842818008 Ry :2P 003: 2P -23.571782331 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.776763938 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.988840 0.000000 14883.117253 14889.106093 :RTO002: 2 38.996116 0.000000 34991.541797 35030.537913 :RTO003: 3 61.133121 0.000000 6037.072227 6098.205347 :RTO004: 4 23.386482 0.000000 439.212953 462.599435 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8256694 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0581090 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877347 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928577 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466354 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8307422 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0562797 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7885864 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8930723 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466905 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013264 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007910 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001666 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000439 :DIS : CHARGE DISTANCE ( 0.0013264 for atom 1 spin 1) 0.0005820 :BIG check (qbig,qrms,qtot) 0.442D-03 0.549D-03 0.582D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95583 DISTAN 0.0002657 :CHARG: CLM CHARGE TOTAL 4.31731 DISTAN 0.0003486 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.505D+01 :INFO : Number of Memory Steps 8 Skipping 23 :INFO : Reduction 0.9730 Expected 0.0706 Next 0.0553 All 0.9695 :INFO : Bounds 0.103D+00 0.200D+00 0.181D+01 0.103D+00 :DIRM : MEMORY 8/8 RESCALE 5.053 RED 0.973 PRED 0.071 NEXT 0.055 :INFO : DMIXM and Projections 0.103D+00 0.553D-01 :DIRP : |BROYD|= 0.333D-03 |PRATT|= 0.510D-03 ANGLE= 114.2 DEGREES :DIRB : |BROYD|= 0.888D-03 |PRATT|= 0.159D-02 ANGLE= 123.1 DEGREES MSEC1 MIXING SCHEME WITH 0.103 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8307670 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0562441 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7886013 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8930797 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466914 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.915633 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 178.418 0.000 0.000 178.418 partial forces :FOR003: 3.ATOM 3.182 0.000 0.000 -3.182 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 178.418 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.182 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 178.418000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.182000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE507:507. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39156E+00 :EFG001: EFG = 1.00244 *10**21 V / m**2 V20 TOT/SRF= 0.86814 -0.02340 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50122 0.00000 0.00000 -0.50122 0.00000 0.00000 0.00000 -0.50122 0.00000 0.00000 -0.50122 0.00000 0.00000 0.00000 1.00244 0.00000 0.00000 1.00244 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17759E+00 :EFG002: EFG = -4.30982 *10**21 V / m**2 V20 TOT/SRF= -3.73241 -0.01369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.15491 0.00000 0.00000 2.15491 0.00000 0.00000 0.00000 2.15491 0.00000 0.00000 2.15491 0.00000 0.00000 0.00000 -4.30982 0.00000 0.00000 -4.30982 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10591E+00 :EFG003: EFG = -0.02765 *10**21 V / m**2 V20 TOT/SRF= -0.02394 -0.01038 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.01382 0.00000 0.00000 0.01382 0.00000 0.00000 0.00000 0.01382 0.00000 0.00000 0.01382 0.00000 0.00000 0.00000 -0.02765 0.00000 0.00000 -0.02765 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51487E+00 :EFG004: EFG = 1.30941 *10**21 V / m**2 V20 TOT/SRF= 1.13398 -0.01533 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65470 0.00000 0.00000 -0.65470 0.00000 0.00000 0.00000 -0.65470 0.00000 0.00000 -0.65470 0.00000 0.00000 0.00000 1.30941 0.00000 0.00000 1.30941 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 802.808 0.000 0.000 802.808 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 101.200 0.000 0.000 -101.200 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4150494E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4150494E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898228E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898228E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312386E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312386E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1106400E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1106400E-01 :DEN : DENSITY INTEGRALS = -7306.463362 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51996 0.20545 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28875 -0.51996 -0.76879 v5,v5c,v5x -0.51939 0.20545 -0.72484 :VZERY:v0,v0c,v0x -0.71390 0.00000 -0.71390 v5,v5c,v5x -0.71390 0.00000 -0.71390 :VZERX:v0,v0c,v0x 0.14902 0.74878 -0.59976 v5,v5c,v5x 0.14902 0.74878 -0.59976 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4945 E(BOTTOM)= -3.532 E(TOP)= -3.457 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5960 E(BOTTOM)= -2.923 E(TOP)= -2.269 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4929823 -3.4929823 -3.4865963 -3.4865963 -3.4838875 :EIG00006: -3.4824768 -2.5407852 -2.5380403 -2.1097181 -2.1095544 :EIG00011: -2.1087506 -2.1087502 -2.1084245 -2.1084245 -2.1083459 :EIG00016: -2.1083459 -2.1069688 -2.1069550 -1.3814655 -1.3250805 :EIG00021: -1.1451501 -1.1451501 -1.1412009 -1.1408371 -1.1408371 :EIG00026: -1.1161243 -0.4276187 -0.3424613 -0.0388284 -0.0388284 :EIG00031: -0.0333866 0.0037964 0.0703572 0.0703572 0.1098139 :EIG00036: 0.1558778 0.1944679 0.1944679 0.2366342 0.2818653 :EIG00041: 0.2818653 0.3484339 0.3748427 0.3967359 0.4209299 :EIG00046: 0.4209299 0.4427074 0.4997919 0.6146623 0.6146623 :EIG00051: 0.6699338 0.6776983 0.7186851 0.7200424 0.7799421 :EIG00056: 0.7980282 0.8173753 0.8671353 0.8671353 0.8751350 :EIG00061: 0.8782814 0.8782814 0.9237471 0.9286610 1.0158467 :EIG00066: 1.0245342 1.0245342 1.1678267 1.2415988 1.2549693 :EIG00071: 1.2549693 1.2793416 1.4456387 1.4482881 1.4509329 :EIG00076: 1.4509329 1.4625875 1.4625875 1.5029208 1.5630564 :EIG00081: 1.6046536 1.6795572 1.7253741 1.7284334 1.7284334 :EIG00086: 1.7950083 1.8117640 1.8117640 1.8267462 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180476 0.226699 2.00000000 :BAN00039: 39 0.205235 0.282929 2.00000000 :BAN00040: 40 0.226325 0.283853 2.00000000 :BAN00041: 41 0.260991 0.315191 2.00000000 :BAN00042: 42 0.282974 0.350926 2.00000000 :BAN00043: 43 0.286947 0.386619 2.00000000 :BAN00044: 44 0.290715 0.396743 2.00000000 :BAN00045: 45 0.345771 0.421422 1.91142525 :BAN00046: 46 0.345771 0.421422 1.87503225 :BAN00047: 47 0.375440 0.508020 0.11818795 :BAN00048: 48 0.375638 0.522447 0.09535455 :BAN00049: 49 0.467484 0.614662 0.00000000 :BAN00050: 50 0.467484 0.614662 0.00000000 :BAN00051: 51 0.659278 0.740988 0.00000000 :BAN00052: 52 0.676067 0.760391 0.00000000 :BAN00053: 53 0.716438 0.785752 0.00000000 Energy to separate low and high energystates: -0.11171 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89752 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49541 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059143 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3942 6.4433 6.1865 0.0280 2.1284 4.3149 0.0000 1.3083 1.2567 1.1930 2.4285 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0906 -0.3912 6.0633 -3.4483 0.0735 -0.3787 0.0061 -0.6140 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3036 0.1661 0.3800 0.1992 6.1130 0.3293 0.0219 0.2462 :VZZ001: EFG INSIDE SPHERE 1 = 0.947517 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788574 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1707 1.591410.0139 0.0103 0.5470 1.0444 0.0000 2.0029 2.0048 2.0027 4.0034 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0833 -0.3478 0.0108 -0.5211 9.9573 -2.1084 0.0003 -2.3579 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0874 0.1772 1.5806 0.2030 0.0566 0.3111 0.0101 0.3270 :VZZ002: EFG INSIDE SPHERE 2 = -4.349578 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892841 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0233 0.0321 0.0358 0.0926 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5345 5.6113 -1.1419 0.0056 -0.9333 0.0009 -1.1968 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0966 0.0801 0.1782 0.1361 0.0089 0.0653 :VZZ003: EFG INSIDE SPHERE 3 = -0.019775 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346621 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3601 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3408 0.0405 -1.1522 0.0117 -1.2812 0.0048 -1.3072 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1422 5.3196 0.0079 0.0096 0.1440 0.0019 0.1044 :VZZ004: EFG INSIDE SPHERE 4 = 1.330046 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.948975054 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4645487592 = 26.2034000931 sum_i Sigma_oo(i)*n(i)/2= 82.1041496339 *n/2= 82.1590368596 :EORB -0.690077083116 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.387322157 Ry :2S 001: 2S -59.312902916 Ry :2PP001: 2P* -51.014985808 Ry :2P 001: 2P -50.097573938 Ry :3S 001: 3S -5.981197744 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 624.476 0.000 0.000 -624.476 :1S 002: 1S -860.211710439 Ry :2S 002: 2S -108.344910592 Ry :2PP002: 2P* -96.701355522 Ry :2P 002: 2P -94.014085362 Ry :3S 002: 3S -13.102350626 Ry :3PP002: 3P* -9.191328311 Ry :3P 002: 3P -8.822292608 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.930 0.000 0.000 97.930 :1S 003: 1S -289.310121990 Ry :2S 003: 2S -29.514154603 Ry :2PP003: 2P* -23.842801176 Ry :2P 003: 2P -23.571765489 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.776734304 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.988990 0.000000 14883.116541 14889.105531 :RTO002: 2 38.996166 0.000000 34991.541693 35030.537860 :RTO003: 3 61.133057 0.000000 6037.072235 6098.205292 :RTO004: 4 23.386448 0.000000 439.212943 462.599391 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8255721 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0582097 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877140 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928409 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466209 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8307670 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0562441 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7886013 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8930797 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466914 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014321 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008276 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001856 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000567 :DIS : CHARGE DISTANCE ( 0.0014321 for atom 1 spin 1) 0.0006255 :BIG check (qbig,qrms,qtot) 0.477D-03 0.589D-03 0.625D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95585 DISTAN 0.0002795 :CHARG: CLM CHARGE TOTAL 4.31731 DISTAN 0.0003715 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.481D+01 :INFO : Number of Memory Steps 8 Skipping 24 :INFO : Reduction 1.0587 Expected 0.0553 Next 0.0578 All 1.0643 :INFO : Bounds 0.969D-01 0.200D+00 0.173D+01 0.969D-01 :DIRM : MEMORY 8/8 RESCALE 4.808 RED 1.059 PRED 0.055 NEXT 0.058 :INFO : DMIXM and Projections 0.969D-01 0.578D-01 :DIRP : |BROYD|= 0.257D-03 |PRATT|= 0.480D-03 ANGLE= 40.2 DEGREES :DIRB : |BROYD|= 0.140D-02 |PRATT|= 0.158D-02 ANGLE= 63.8 DEGREES MSEC1 MIXING SCHEME WITH 0.097 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8308075 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0562509 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7885799 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8930750 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466904 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.915658 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 178.332 0.000 0.000 178.332 partial forces :FOR003: 3.ATOM 3.270 0.000 0.000 -3.270 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 178.332 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.270 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 178.332000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.270000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE508:508. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39159E+00 :EFG001: EFG = 0.99842 *10**21 V / m**2 V20 TOT/SRF= 0.86466 -0.02338 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49921 0.00000 0.00000 -0.49921 0.00000 0.00000 0.00000 -0.49921 0.00000 0.00000 -0.49921 0.00000 0.00000 0.00000 0.99842 0.00000 0.00000 0.99842 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17759E+00 :EFG002: EFG = -4.31251 *10**21 V / m**2 V20 TOT/SRF= -3.73474 -0.01369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.15625 0.00000 0.00000 2.15625 0.00000 0.00000 0.00000 2.15625 0.00000 0.00000 2.15625 0.00000 0.00000 0.00000 -4.31251 0.00000 0.00000 -4.31251 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10589E+00 :EFG003: EFG = -0.02817 *10**21 V / m**2 V20 TOT/SRF= -0.02439 -0.01040 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.01408 0.00000 0.00000 0.01408 0.00000 0.00000 0.00000 0.01408 0.00000 0.00000 0.01408 0.00000 0.00000 0.00000 -0.02817 0.00000 0.00000 -0.02817 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51486E+00 :EFG004: EFG = 1.30963 *10**21 V / m**2 V20 TOT/SRF= 1.13418 -0.01533 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65482 0.00000 0.00000 -0.65482 0.00000 0.00000 0.00000 -0.65482 0.00000 0.00000 -0.65482 0.00000 0.00000 0.00000 1.30963 0.00000 0.00000 1.30963 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 802.318 0.000 0.000 802.318 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 101.180 0.000 0.000 -101.180 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4150028E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4150028E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898229E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898229E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312409E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312409E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1106375E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1106375E-01 :DEN : DENSITY INTEGRALS = -7306.464395 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51994 0.20543 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28873 -0.51994 -0.76879 v5,v5c,v5x -0.51941 0.20543 -0.72484 :VZERY:v0,v0c,v0x -0.71391 0.00000 -0.71391 v5,v5c,v5x -0.71391 0.00000 -0.71391 :VZERX:v0,v0c,v0x 0.14902 0.74878 -0.59976 v5,v5c,v5x 0.14902 0.74878 -0.59976 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4945 E(BOTTOM)= -3.532 E(TOP)= -3.457 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5960 E(BOTTOM)= -2.923 E(TOP)= -2.269 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4929670 -3.4929670 -3.4865810 -3.4865810 -3.4838507 :EIG00006: -3.4824399 -2.5407999 -2.5380550 -2.1097216 -2.1095580 :EIG00011: -2.1087541 -2.1087537 -2.1084276 -2.1084276 -2.1083490 :EIG00016: -2.1083490 -2.1069717 -2.1069580 -1.3814838 -1.3250994 :EIG00021: -1.1451652 -1.1451652 -1.1412139 -1.1408522 -1.1408522 :EIG00026: -1.1161378 -0.4276078 -0.3424560 -0.0388467 -0.0388467 :EIG00031: -0.0334020 0.0037779 0.0703386 0.0703386 0.1098242 :EIG00036: 0.1558889 0.1944865 0.1944865 0.2366486 0.2818810 :EIG00041: 0.2818810 0.3484601 0.3748602 0.3967499 0.4209497 :EIG00046: 0.4209497 0.4427198 0.4997913 0.6146708 0.6146708 :EIG00051: 0.6699367 0.6776942 0.7186940 0.7200375 0.7799278 :EIG00056: 0.7980180 0.8173614 0.8671286 0.8671286 0.8751268 :EIG00061: 0.8782725 0.8782725 0.9237419 0.9286702 1.0158465 :EIG00066: 1.0245344 1.0245344 1.1678282 1.2416008 1.2549686 :EIG00071: 1.2549686 1.2793304 1.4456480 1.4482961 1.4509413 :EIG00076: 1.4509413 1.4625828 1.4625828 1.5029176 1.5630649 :EIG00081: 1.6046532 1.6795529 1.7253784 1.7284350 1.7284350 :EIG00086: 1.7949930 1.8117642 1.8117642 1.8267520 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180488 0.226707 2.00000000 :BAN00039: 39 0.205252 0.282947 2.00000000 :BAN00040: 40 0.226342 0.283872 2.00000000 :BAN00041: 41 0.261006 0.315209 2.00000000 :BAN00042: 42 0.282994 0.350952 2.00000000 :BAN00043: 43 0.286969 0.386635 2.00000000 :BAN00044: 44 0.290724 0.396757 2.00000000 :BAN00045: 45 0.345794 0.421441 1.91141022 :BAN00046: 46 0.345794 0.421441 1.87502042 :BAN00047: 47 0.375465 0.508030 0.11819178 :BAN00048: 48 0.375663 0.522456 0.09537758 :BAN00049: 49 0.467503 0.614671 0.00000000 :BAN00050: 50 0.467503 0.614671 0.00000000 :BAN00051: 51 0.659270 0.740989 0.00000000 :BAN00052: 52 0.676062 0.760388 0.00000000 :BAN00053: 53 0.716446 0.785747 0.00000000 Energy to separate low and high energystates: -0.11173 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89754 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49542 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059002 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3942 6.4433 6.1864 0.0280 2.1284 4.3148 0.0000 1.3082 1.2568 1.1930 2.4284 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0906 -0.3912 6.0633 -3.4483 0.0735 -0.3787 0.0061 -0.6140 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3036 0.1661 0.3800 0.1992 6.1129 0.3293 0.0219 0.2462 :VZZ001: EFG INSIDE SPHERE 1 = 0.954302 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788614 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1707 1.591410.0139 0.0103 0.5471 1.0444 0.0000 2.0029 2.0048 2.0027 4.0034 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0833 -0.3478 0.0108 -0.5211 9.9573 -2.1084 0.0003 -2.3579 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0874 0.1772 1.5806 0.2030 0.0566 0.3112 0.0101 0.3270 :VZZ002: EFG INSIDE SPHERE 2 = -4.350361 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892859 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0233 0.0321 0.0359 0.0926 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5345 5.6113 -1.1419 0.0056 -0.9333 0.0009 -1.1968 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0961 0.0966 0.0801 0.1782 0.1362 0.0089 0.0653 :VZZ003: EFG INSIDE SPHERE 3 = -0.019945 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346632 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3601 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3408 0.0405 -1.1522 0.0117 -1.2812 0.0048 -1.3072 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1423 5.3196 0.0078 0.0096 0.1441 0.0019 0.1044 :VZZ004: EFG INSIDE SPHERE 4 = 1.329845 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.948875523 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4645487592 = 26.2034000931 sum_i Sigma_oo(i)*n(i)/2= 82.1041496339 *n/2= 82.1590368596 :EORB -0.690077083116 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.387218161 Ry :2S 001: 2S -59.312842909 Ry :2PP001: 2P* -51.014920186 Ry :2P 001: 2P -50.097508816 Ry :3S 001: 3S -5.981175404 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 624.210 0.000 0.000 -624.210 :1S 002: 1S -860.211715054 Ry :2S 002: 2S -108.344914320 Ry :2PP002: 2P* -96.701359319 Ry :2P 002: 2P -94.014089149 Ry :3S 002: 3S -13.102354394 Ry :3PP002: 3P* -9.191332013 Ry :3P 002: 3P -8.822296286 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.938 0.000 0.000 97.938 :1S 003: 1S -289.310139129 Ry :2S 003: 2S -29.514171560 Ry :2PP003: 2P* -23.842818169 Ry :2P 003: 2P -23.571782478 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.776754627 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.988884 0.000000 14883.115785 14889.104670 :RTO002: 2 38.996211 0.000000 34991.541801 35030.538011 :RTO003: 3 61.133131 0.000000 6037.072282 6098.205413 :RTO004: 4 23.386466 0.000000 439.212949 462.599415 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8257160 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0580692 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877541 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928584 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466319 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8308075 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0562509 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7885799 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8930750 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466904 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013398 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007735 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001695 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000491 :DIS : CHARGE DISTANCE ( 0.0013398 for atom 1 spin 1) 0.0005830 :BIG check (qbig,qrms,qtot) 0.447D-03 0.551D-03 0.583D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95595 DISTAN 0.0002619 :CHARG: CLM CHARGE TOTAL 4.31731 DISTAN 0.0003406 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.458D+01 :INFO : Number of Memory Steps 8 Skipping 25 :INFO : Reduction 0.9269 Expected 0.0578 Next 0.0623 All 0.9184 :INFO : Bounds 0.106D+00 0.200D+00 0.160D+01 0.106D+00 :DIRM : MEMORY 8/8 RESCALE 4.584 RED 0.927 PRED 0.058 NEXT 0.062 :INFO : DMIXM and Projections 0.106D+00 0.623D-01 :DIRP : |BROYD|= 0.411D-04 |PRATT|= 0.467D-03 ANGLE= 23.8 DEGREES :DIRB : |BROYD|= 0.153D-03 |PRATT|= 0.158D-02 ANGLE= 47.2 DEGREES MSEC1 MIXING SCHEME WITH 0.106 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8308045 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0562571 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7885754 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8930745 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466907 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.915622 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 178.108 0.000 0.000 178.108 partial forces :FOR003: 3.ATOM 3.242 0.000 0.000 -3.242 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 178.108 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.242 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 178.108000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.242000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE509:509. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39160E+00 :EFG001: EFG = 0.99796 *10**21 V / m**2 V20 TOT/SRF= 0.86426 -0.02338 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49898 0.00000 0.00000 -0.49898 0.00000 0.00000 0.00000 -0.49898 0.00000 0.00000 -0.49898 0.00000 0.00000 0.00000 0.99796 0.00000 0.00000 0.99796 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17759E+00 :EFG002: EFG = -4.31296 *10**21 V / m**2 V20 TOT/SRF= -3.73514 -0.01370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.15648 0.00000 0.00000 2.15648 0.00000 0.00000 0.00000 2.15648 0.00000 0.00000 2.15648 0.00000 0.00000 0.00000 -4.31296 0.00000 0.00000 -4.31296 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10589E+00 :EFG003: EFG = -0.02822 *10**21 V / m**2 V20 TOT/SRF= -0.02444 -0.01040 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.01411 0.00000 0.00000 0.01411 0.00000 0.00000 0.00000 0.01411 0.00000 0.00000 0.01411 0.00000 0.00000 0.00000 -0.02822 0.00000 0.00000 -0.02822 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51485E+00 :EFG004: EFG = 1.30960 *10**21 V / m**2 V20 TOT/SRF= 1.13415 -0.01533 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65480 0.00000 0.00000 -0.65480 0.00000 0.00000 0.00000 -0.65480 0.00000 0.00000 -0.65480 0.00000 0.00000 0.00000 1.30960 0.00000 0.00000 1.30960 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 802.273 0.000 0.000 802.273 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 101.176 0.000 0.000 -101.176 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4150026E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4150026E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898241E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898241E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312408E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312408E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1106371E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1106371E-01 :DEN : DENSITY INTEGRALS = -7306.464155 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51993 0.20542 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28873 -0.51993 -0.76879 v5,v5c,v5x -0.51941 0.20542 -0.72484 :VZERY:v0,v0c,v0x -0.71391 0.00000 -0.71391 v5,v5c,v5x -0.71391 0.00000 -0.71391 :VZERX:v0,v0c,v0x 0.14902 0.74878 -0.59976 v5,v5c,v5x 0.14902 0.74878 -0.59976 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4945 E(BOTTOM)= -3.532 E(TOP)= -3.457 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5960 E(BOTTOM)= -2.923 E(TOP)= -2.269 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4929659 -3.4929659 -3.4865799 -3.4865799 -3.4838465 :EIG00006: -3.4824358 -2.5408020 -2.5380571 -2.1097235 -2.1095598 :EIG00011: -2.1087560 -2.1087556 -2.1084292 -2.1084292 -2.1083506 :EIG00016: -2.1083506 -2.1069733 -2.1069596 -1.3814859 -1.3251015 :EIG00021: -1.1451674 -1.1451674 -1.1412157 -1.1408544 -1.1408544 :EIG00026: -1.1161397 -0.4276066 -0.3424558 -0.0388488 -0.0388488 :EIG00031: -0.0334038 0.0037758 0.0703365 0.0703365 0.1098255 :EIG00036: 0.1558904 0.1944889 0.1944889 0.2366505 0.2818829 :EIG00041: 0.2818829 0.3484635 0.3748624 0.3967514 0.4209521 :EIG00046: 0.4209521 0.4427209 0.4997911 0.6146712 0.6146712 :EIG00051: 0.6699369 0.6776934 0.7186945 0.7200366 0.7799256 :EIG00056: 0.7980164 0.8173592 0.8671276 0.8671276 0.8751257 :EIG00061: 0.8782711 0.8782711 0.9237410 0.9286717 1.0158466 :EIG00066: 1.0245345 1.0245345 1.1678281 1.2416009 1.2549684 :EIG00071: 1.2549684 1.2793288 1.4456486 1.4482969 1.4509424 :EIG00076: 1.4509424 1.4625820 1.4625820 1.5029173 1.5630658 :EIG00081: 1.6046530 1.6795525 1.7253790 1.7284350 1.7284350 :EIG00086: 1.7949911 1.8117641 1.8117641 1.8267529 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180490 0.226708 2.00000000 :BAN00039: 39 0.205254 0.282950 2.00000000 :BAN00040: 40 0.226344 0.283874 2.00000000 :BAN00041: 41 0.261008 0.315211 2.00000000 :BAN00042: 42 0.282997 0.350956 2.00000000 :BAN00043: 43 0.286972 0.386637 2.00000000 :BAN00044: 44 0.290725 0.396759 2.00000000 :BAN00045: 45 0.345797 0.421444 1.91140787 :BAN00046: 46 0.345797 0.421444 1.87501872 :BAN00047: 47 0.375469 0.508031 0.11819262 :BAN00048: 48 0.375667 0.522457 0.09538079 :BAN00049: 49 0.467505 0.614671 0.00000000 :BAN00050: 50 0.467505 0.614671 0.00000000 :BAN00051: 51 0.659269 0.740989 0.00000000 :BAN00052: 52 0.676061 0.760387 0.00000000 :BAN00053: 53 0.716447 0.785746 0.00000000 Energy to separate low and high energystates: -0.11173 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89754 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49543 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.058982 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3942 6.4433 6.1863 0.0280 2.1284 4.3148 0.0000 1.3082 1.2568 1.1930 2.4284 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0906 -0.3912 6.0633 -3.4483 0.0735 -0.3787 0.0061 -0.6140 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3036 0.1661 0.3800 0.1992 6.1129 0.3293 0.0219 0.2462 :VZZ001: EFG INSIDE SPHERE 1 = 0.955259 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788621 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1707 1.591410.0139 0.0103 0.5471 1.0444 0.0000 2.0029 2.0048 2.0027 4.0034 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0833 -0.3478 0.0108 -0.5211 9.9573 -2.1084 0.0003 -2.3579 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0874 0.1772 1.5806 0.2030 0.0566 0.3112 0.0101 0.3270 :VZZ002: EFG INSIDE SPHERE 2 = -4.350413 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892861 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0233 0.0321 0.0359 0.0926 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5345 5.6113 -1.1419 0.0056 -0.9333 0.0009 -1.1968 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0961 0.0966 0.0801 0.1782 0.1362 0.0089 0.0653 :VZZ003: EFG INSIDE SPHERE 3 = -0.019961 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346633 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3601 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3408 0.0405 -1.1522 0.0117 -1.2812 0.0048 -1.3072 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1423 5.3196 0.0078 0.0096 0.1441 0.0019 0.1044 :VZZ004: EFG INSIDE SPHERE 4 = 1.329827 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.948900554 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4645487592 = 26.2034000931 sum_i Sigma_oo(i)*n(i)/2= 82.1041496339 *n/2= 82.1590368596 :EORB -0.690077083116 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.387224509 Ry :2S 001: 2S -59.312846654 Ry :2PP001: 2P* -51.014924326 Ry :2P 001: 2P -50.097512919 Ry :3S 001: 3S -5.981173509 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 624.186 0.000 0.000 -624.186 :1S 002: 1S -860.211717963 Ry :2S 002: 2S -108.344916768 Ry :2PP002: 2P* -96.701361839 Ry :2P 002: 2P -94.014091660 Ry :3S 002: 3S -13.102356204 Ry :3PP002: 3P* -9.191333817 Ry :3P 002: 3P -8.822298078 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.935 0.000 0.000 97.935 :1S 003: 1S -289.310141008 Ry :2S 003: 2S -29.514173539 Ry :2PP003: 2P* -23.842820136 Ry :2P 003: 2P -23.571784446 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.776756913 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.988851 0.000000 14883.115895 14889.104746 :RTO002: 2 38.996239 0.000000 34991.541821 35030.538060 :RTO003: 3 61.133139 0.000000 6037.072279 6098.205418 :RTO004: 4 23.386468 0.000000 439.212949 462.599417 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8257338 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0580492 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877617 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928609 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466329 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8308045 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0562571 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7885754 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8930745 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466907 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013189 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007625 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001670 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000486 :DIS : CHARGE DISTANCE ( 0.0013189 for atom 1 spin 1) 0.0005742 :BIG check (qbig,qrms,qtot) 0.440D-03 0.542D-03 0.574D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95595 DISTAN 0.0002580 :CHARG: CLM CHARGE TOTAL 4.31731 DISTAN 0.0003356 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.439D+01 :INFO : Number of Memory Steps 8 Skipping 26 :INFO : Reduction 0.9855 Expected 0.0623 Next 0.0598 All 0.9855 :INFO : Bounds 0.107D+00 0.200D+00 0.167D+01 0.107D+00 :DIRM : MEMORY 8/8 RESCALE 4.391 RED 0.985 PRED 0.062 NEXT 0.060 :INFO : DMIXM and Projections 0.107D+00 0.598D-01 :DIRP : |BROYD|= 0.390D-03 |PRATT|= 0.447D-03 ANGLE= 22.9 DEGREES :DIRB : |BROYD|= 0.136D-02 |PRATT|= 0.157D-02 ANGLE= 43.0 DEGREES MSEC1 MIXING SCHEME WITH 0.107 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8307936 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0563108 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7885303 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8930685 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466936 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.915618 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 178.087 0.000 0.000 178.087 partial forces :FOR003: 3.ATOM 3.241 0.000 0.000 -3.241 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 178.087 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.241 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 178.087000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.241000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE510:510. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39164E+00 :EFG001: EFG = 0.99348 *10**21 V / m**2 V20 TOT/SRF= 0.86038 -0.02337 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49674 0.00000 0.00000 -0.49674 0.00000 0.00000 0.00000 -0.49674 0.00000 0.00000 -0.49674 0.00000 0.00000 0.00000 0.99348 0.00000 0.00000 0.99348 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17759E+00 :EFG002: EFG = -4.31833 *10**21 V / m**2 V20 TOT/SRF= -3.73978 -0.01372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.15917 0.00000 0.00000 2.15917 0.00000 0.00000 0.00000 2.15917 0.00000 0.00000 2.15917 0.00000 0.00000 0.00000 -4.31833 0.00000 0.00000 -4.31833 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10587E+00 :EFG003: EFG = -0.02898 *10**21 V / m**2 V20 TOT/SRF= -0.02510 -0.01043 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.01449 0.00000 0.00000 0.01449 0.00000 0.00000 0.00000 0.01449 0.00000 0.00000 0.01449 0.00000 0.00000 0.00000 -0.02898 0.00000 0.00000 -0.02898 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51483E+00 :EFG004: EFG = 1.30945 *10**21 V / m**2 V20 TOT/SRF= 1.13402 -0.01532 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65473 0.00000 0.00000 -0.65473 0.00000 0.00000 0.00000 -0.65473 0.00000 0.00000 -0.65473 0.00000 0.00000 0.00000 1.30945 0.00000 0.00000 1.30945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 801.861 0.000 0.000 801.861 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 101.163 0.000 0.000 -101.163 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4149952E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4149952E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898299E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898299E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312403E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312403E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1106320E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1106320E-01 :DEN : DENSITY INTEGRALS = -7306.462670 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51989 0.20541 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28869 -0.51989 -0.76880 v5,v5c,v5x -0.51943 0.20541 -0.72484 :VZERY:v0,v0c,v0x -0.71391 0.00000 -0.71391 v5,v5c,v5x -0.71391 0.00000 -0.71391 :VZERX:v0,v0c,v0x 0.14902 0.74878 -0.59976 v5,v5c,v5x 0.14902 0.74878 -0.59976 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4945 E(BOTTOM)= -3.532 E(TOP)= -3.457 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5960 E(BOTTOM)= -2.923 E(TOP)= -2.269 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4929522 -3.4929522 -3.4865663 -3.4865663 -3.4838027 :EIG00006: -3.4823919 -2.5408226 -2.5380777 -2.1097413 -2.1095777 :EIG00011: -2.1087739 -2.1087735 -2.1084451 -2.1084451 -2.1083665 :EIG00016: -2.1083665 -2.1069885 -2.1069748 -1.3815057 -1.3251216 :EIG00021: -1.1451889 -1.1451889 -1.1412336 -1.1408759 -1.1408759 :EIG00026: -1.1161577 -0.4275963 -0.3424549 -0.0388685 -0.0388685 :EIG00031: -0.0334210 0.0037553 0.0703168 0.0703168 0.1098385 :EIG00036: 0.1559046 0.1945127 0.1945127 0.2366694 0.2819012 :EIG00041: 0.2819012 0.3484982 0.3748851 0.3967673 0.4209765 :EIG00046: 0.4209765 0.4427334 0.4997890 0.6146761 0.6146761 :EIG00051: 0.6699380 0.6776857 0.7187005 0.7200281 0.7799047 :EIG00056: 0.7980016 0.8173384 0.8671179 0.8671179 0.8751143 :EIG00061: 0.8782574 0.8782574 0.9237337 0.9286857 1.0158462 :EIG00066: 1.0245341 1.0245341 1.1678280 1.2416018 1.2549667 :EIG00071: 1.2549667 1.2793133 1.4456552 1.4483035 1.4509535 :EIG00076: 1.4509535 1.4625742 1.4625742 1.5029136 1.5630749 :EIG00081: 1.6046520 1.6795479 1.7253837 1.7284351 1.7284351 :EIG00086: 1.7949731 1.8117624 1.8117624 1.8267602 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180504 0.226715 2.00000000 :BAN00039: 39 0.205274 0.282973 2.00000000 :BAN00040: 40 0.226364 0.283900 2.00000000 :BAN00041: 41 0.261025 0.315234 2.00000000 :BAN00042: 42 0.283025 0.350990 2.00000000 :BAN00043: 43 0.287002 0.386657 2.00000000 :BAN00044: 44 0.290734 0.396775 2.00000000 :BAN00045: 45 0.345826 0.421468 1.91138544 :BAN00046: 46 0.345826 0.421468 1.87500131 :BAN00047: 47 0.375501 0.508042 0.11820019 :BAN00048: 48 0.375699 0.522466 0.09541306 :BAN00049: 49 0.467525 0.614676 0.00000000 :BAN00050: 50 0.467525 0.614676 0.00000000 :BAN00051: 51 0.659257 0.740987 0.00000000 :BAN00052: 52 0.676053 0.760380 0.00000000 :BAN00053: 53 0.716453 0.785739 0.00000000 Energy to separate low and high energystates: -0.11175 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89756 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49545 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.058775 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3942 6.4433 6.1862 0.0280 2.1284 4.3148 0.0000 1.3081 1.2568 1.1931 2.4282 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0905 -0.3912 6.0633 -3.4482 0.0735 -0.3787 0.0061 -0.6140 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3036 0.1662 0.3800 0.1992 6.1127 0.3293 0.0219 0.2462 :VZZ001: EFG INSIDE SPHERE 1 = 0.964652 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788698 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1707 1.591510.0139 0.0103 0.5471 1.0444 0.0000 2.0029 2.0048 2.0027 4.0034 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0833 -0.3478 0.0108 -0.5212 9.9573 -2.1085 0.0003 -2.3581 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0874 0.1772 1.5807 0.2030 0.0566 0.3112 0.0101 0.3270 :VZZ002: EFG INSIDE SPHERE 2 = -4.351018 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892886 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0233 0.0321 0.0359 0.0926 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5345 5.6113 -1.1419 0.0056 -0.9333 0.0009 -1.1969 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0966 0.0801 0.1782 0.1362 0.0089 0.0653 :VZZ003: EFG INSIDE SPHERE 3 = -0.020156 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346643 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3601 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3408 0.0405 -1.1522 0.0117 -1.2812 0.0048 -1.3072 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1423 5.3196 0.0078 0.0096 0.1441 0.0019 0.1044 :VZZ004: EFG INSIDE SPHERE 4 = 1.329659 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.949088395 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4645487592 = 26.2034000931 sum_i Sigma_oo(i)*n(i)/2= 82.1041496339 *n/2= 82.1590368596 :EORB -0.690077083116 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.387232397 Ry :2S 001: 2S -59.312852381 Ry :2PP001: 2P* -51.014930796 Ry :2P 001: 2P -50.097519314 Ry :3S 001: 3S -5.981151452 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 623.963 0.000 0.000 -623.963 :1S 002: 1S -860.211741784 Ry :2S 002: 2S -108.344937288 Ry :2PP002: 2P* -96.701382827 Ry :2P 002: 2P -94.014112586 Ry :3S 002: 3S -13.102373577 Ry :3PP002: 3P* -9.191351128 Ry :3P 002: 3P -8.822315324 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.929 0.000 0.000 97.929 :1S 003: 1S -289.310160993 Ry :2S 003: 2S -29.514194104 Ry :2PP003: 2P* -23.842840637 Ry :2P 003: 2P -23.571804951 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.776779126 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.988562 0.000000 14883.116416 14889.104978 :RTO002: 2 38.996516 0.000000 34991.541962 35030.538479 :RTO003: 3 61.133226 0.000000 6037.072270 6098.205496 :RTO004: 4 23.386487 0.000000 439.212951 462.599438 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8259242 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0578418 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878388 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928859 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466429 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8307936 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0563108 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7885303 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8930685 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466936 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011250 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006507 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001427 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000433 :DIS : CHARGE DISTANCE ( 0.0011250 for atom 1 spin 1) 0.0004904 :BIG check (qbig,qrms,qtot) 0.375D-03 0.462D-03 0.490D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95601 DISTAN 0.0002208 :CHARG: CLM CHARGE TOTAL 4.31732 DISTAN 0.0002866 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.423D+01 :INFO : Number of Memory Steps 8 Skipping 27 :INFO : Reduction 0.8548 Expected 0.0598 Next 0.0598 All 0.8540 :INFO : Bounds 0.125D+00 0.200D+00 0.167D+01 0.125D+00 :DIRM : MEMORY 8/8 RESCALE 4.226 RED 0.855 PRED 0.060 NEXT 0.060 :INFO : DMIXM and Projections 0.125D+00 0.598D-01 :DIRP : |BROYD|= 0.701D-03 |PRATT|= 0.431D-03 ANGLE= 23.6 DEGREES :DIRB : |BROYD|= 0.246D-02 |PRATT|= 0.157D-02 ANGLE= 43.4 DEGREES MSEC1 MIXING SCHEME WITH 0.125 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8307597 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0564144 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7884495 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8930576 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466986 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.915567 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 177.898 0.000 0.000 177.898 partial forces :FOR003: 3.ATOM 3.234 0.000 0.000 -3.234 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 177.898 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.234 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 177.898000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.234000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE511:511. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39172E+00 :EFG001: EFG = 0.98638 *10**21 V / m**2 V20 TOT/SRF= 0.85423 -0.02336 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49319 0.00000 0.00000 -0.49319 0.00000 0.00000 0.00000 -0.49319 0.00000 0.00000 -0.49319 0.00000 0.00000 0.00000 0.98638 0.00000 0.00000 0.98638 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17759E+00 :EFG002: EFG = -4.32903 *10**21 V / m**2 V20 TOT/SRF= -3.74905 -0.01376 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.16452 0.00000 0.00000 2.16452 0.00000 0.00000 0.00000 2.16452 0.00000 0.00000 2.16452 0.00000 0.00000 0.00000 -4.32903 0.00000 0.00000 -4.32903 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10584E+00 :EFG003: EFG = -0.03048 *10**21 V / m**2 V20 TOT/SRF= -0.02640 -0.01048 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.01524 0.00000 0.00000 0.01524 0.00000 0.00000 0.00000 0.01524 0.00000 0.00000 0.01524 0.00000 0.00000 0.00000 -0.03048 0.00000 0.00000 -0.03048 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51480E+00 :EFG004: EFG = 1.30913 *10**21 V / m**2 V20 TOT/SRF= 1.13374 -0.01531 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65457 0.00000 0.00000 -0.65457 0.00000 0.00000 0.00000 -0.65457 0.00000 0.00000 -0.65457 0.00000 0.00000 0.00000 1.30913 0.00000 0.00000 1.30913 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 801.278 0.000 0.000 801.278 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 101.118 0.000 0.000 -101.118 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4149945E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4149945E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898370E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898370E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312387E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312387E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1106220E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1106220E-01 :DEN : DENSITY INTEGRALS = -7306.459724 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51982 0.20538 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28863 -0.51982 -0.76880 v5,v5c,v5x -0.51945 0.20538 -0.72484 :VZERY:v0,v0c,v0x -0.71391 0.00000 -0.71391 v5,v5c,v5x -0.71391 0.00000 -0.71391 :VZERX:v0,v0c,v0x 0.14901 0.74877 -0.59976 v5,v5c,v5x 0.14901 0.74877 -0.59976 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4945 E(BOTTOM)= -3.532 E(TOP)= -3.457 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5960 E(BOTTOM)= -2.923 E(TOP)= -2.269 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4929296 -3.4929296 -3.4865439 -3.4865439 -3.4837282 :EIG00006: -3.4823175 -2.5408589 -2.5381140 -2.1097729 -2.1096092 :EIG00011: -2.1088057 -2.1088053 -2.1084727 -2.1084727 -2.1083941 :EIG00016: -2.1083941 -2.1070147 -2.1070010 -1.3815400 -1.3251564 :EIG00021: -1.1452269 -1.1452269 -1.1412651 -1.1409140 -1.1409140 :EIG00026: -1.1161895 -0.4275796 -0.3424546 -0.0389025 -0.0389025 :EIG00031: -0.0334510 0.0037197 0.0702825 0.0702825 0.1098609 :EIG00036: 0.1559290 0.1945533 0.1945533 0.2367020 0.2819320 :EIG00041: 0.2819320 0.3485578 0.3749242 0.3967945 0.4210181 :EIG00046: 0.4210181 0.4427546 0.4997853 0.6146835 0.6146835 :EIG00051: 0.6699390 0.6776716 0.7187093 0.7200128 0.7798680 :EIG00056: 0.7979753 0.8173017 0.8671004 0.8671004 0.8750947 :EIG00061: 0.8782329 0.8782329 0.9237206 0.9287098 1.0158450 :EIG00066: 1.0245332 1.0245332 1.1678273 1.2416034 1.2549636 :EIG00071: 1.2549636 1.2792862 1.4456651 1.4483140 1.4509725 :EIG00076: 1.4509725 1.4625603 1.4625603 1.5029073 1.5630897 :EIG00081: 1.6046498 1.6795402 1.7253912 1.7284345 1.7284345 :EIG00086: 1.7949426 1.8117589 1.8117589 1.8267722 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180530 0.226725 2.00000000 :BAN00039: 39 0.205310 0.283014 2.00000000 :BAN00040: 40 0.226399 0.283943 2.00000000 :BAN00041: 41 0.261053 0.315274 2.00000000 :BAN00042: 42 0.283072 0.351050 2.00000000 :BAN00043: 43 0.287053 0.386692 2.00000000 :BAN00044: 44 0.290750 0.396802 2.00000000 :BAN00045: 45 0.345877 0.421509 1.91134216 :BAN00046: 46 0.345877 0.421509 1.87496475 :BAN00047: 47 0.375557 0.508059 0.11820803 :BAN00048: 48 0.375755 0.522482 0.09546529 :BAN00049: 49 0.467560 0.614684 0.00000000 :BAN00050: 50 0.467560 0.614684 0.00000000 :BAN00051: 51 0.659235 0.740983 0.00000000 :BAN00052: 52 0.676038 0.760366 0.00000000 :BAN00053: 53 0.716463 0.785725 0.00000000 Energy to separate low and high energystates: -0.11178 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89760 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49548 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.058413 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3941 6.4432 6.1859 0.0280 2.1284 4.3148 0.0000 1.3080 1.2569 1.1932 2.4278 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0905 -0.3912 6.0633 -3.4482 0.0735 -0.3787 0.0061 -0.6140 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3036 0.1662 0.3800 0.1992 6.1124 0.3294 0.0219 0.2462 :VZZ001: EFG INSIDE SPHERE 1 = 0.980801 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788835 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1708 1.591610.0139 0.0103 0.5471 1.0445 0.0000 2.0029 2.0048 2.0027 4.0034 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0834 -0.3478 0.0108 -0.5213 9.9573 -2.1085 0.0003 -2.3583 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0874 0.1772 1.5808 0.2030 0.0566 0.3113 0.0101 0.3271 :VZZ002: EFG INSIDE SPHERE 2 = -4.351824 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892930 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1839 0.0098 1.9025 3.8054 0.0000 0.0233 0.0321 0.0359 0.0926 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5346 5.6114 -1.1419 0.0056 -0.9332 0.0009 -1.1969 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0966 0.0801 0.1783 0.1362 0.0089 0.0653 :VZZ003: EFG INSIDE SPHERE 3 = -0.020493 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346661 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3601 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3409 0.0405 -1.1522 0.0117 -1.2813 0.0048 -1.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1423 5.3196 0.0078 0.0096 0.1441 0.0019 0.1044 :VZZ004: EFG INSIDE SPHERE 4 = 1.329388 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.949458153 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4645487592 = 26.2034000931 sum_i Sigma_oo(i)*n(i)/2= 82.1041496339 *n/2= 82.1590368596 :EORB -0.690077083116 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.387269966 Ry :2S 001: 2S -59.312876783 Ry :2PP001: 2P* -51.014957770 Ry :2P 001: 2P -50.097546041 Ry :3S 001: 3S -5.981114700 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 623.646 0.000 0.000 -623.646 :1S 002: 1S -860.211781552 Ry :2S 002: 2S -108.344971550 Ry :2PP002: 2P* -96.701417848 Ry :2P 002: 2P -94.014147506 Ry :3S 002: 3S -13.102403730 Ry :3PP002: 3P* -9.191381208 Ry :3P 002: 3P -8.822345326 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.896 0.000 0.000 97.896 :1S 003: 1S -289.310195494 Ry :2S 003: 2S -29.514229799 Ry :2PP003: 2P* -23.842876199 Ry :2P 003: 2P -23.571840521 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.776819247 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.988038 0.000000 14883.117559 14889.105597 :RTO002: 2 38.997027 0.000000 34991.542137 35030.539164 :RTO003: 3 61.133375 0.000000 6037.072239 6098.205614 :RTO004: 4 23.386527 0.000000 439.212954 462.599481 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8262525 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0574796 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879755 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929295 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466608 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8307597 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0564144 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7884495 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8930576 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466986 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007751 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004492 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001000 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000322 :DIS : CHARGE DISTANCE ( 0.0007751 for atom 1 spin 1) 0.0003391 :BIG check (qbig,qrms,qtot) 0.258D-03 0.319D-03 0.339D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95611 DISTAN 0.0001527 :CHARG: CLM CHARGE TOTAL 4.31732 DISTAN 0.0002000 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.408D+01 :INFO : Number of Memory Steps 8 Skipping 28 :INFO : Reduction 0.6947 Expected 0.0598 Next 0.0878 All 0.6974 :INFO : Bounds 0.180D+00 0.200D+00 0.114D+01 0.180D+00 :DIRM : MEMORY 8/8 RESCALE 4.080 RED 0.695 PRED 0.060 NEXT 0.088 :INFO : DMIXM and Projections 0.180D+00 0.878D-01 :DIRP : |BROYD|= 0.606D-03 |PRATT|= 0.413D-03 ANGLE= 25.0 DEGREES :DIRB : |BROYD|= 0.217D-02 |PRATT|= 0.156D-02 ANGLE= 44.9 DEGREES MSEC1 MIXING SCHEME WITH 0.180 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8307546 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0564924 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7883814 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8930475 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467014 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.915478 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 177.632 0.000 0.000 177.632 partial forces :FOR003: 3.ATOM 3.222 0.000 0.000 -3.222 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 177.632 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.222 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 177.632000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.222000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE512:512. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39179E+00 :EFG001: EFG = 0.97977 *10**21 V / m**2 V20 TOT/SRF= 0.84851 -0.02335 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48989 0.00000 0.00000 -0.48989 0.00000 0.00000 0.00000 -0.48989 0.00000 0.00000 -0.48989 0.00000 0.00000 0.00000 0.97977 0.00000 0.00000 0.97977 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17759E+00 :EFG002: EFG = -4.33988 *10**21 V / m**2 V20 TOT/SRF= -3.75845 -0.01380 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.16994 0.00000 0.00000 2.16994 0.00000 0.00000 0.00000 2.16994 0.00000 0.00000 2.16994 0.00000 0.00000 0.00000 -4.33988 0.00000 0.00000 -4.33988 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10581E+00 :EFG003: EFG = -0.03212 *10**21 V / m**2 V20 TOT/SRF= -0.02781 -0.01052 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.01606 0.00000 0.00000 0.01606 0.00000 0.00000 0.00000 0.01606 0.00000 0.00000 0.01606 0.00000 0.00000 0.00000 -0.03212 0.00000 0.00000 -0.03212 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51477E+00 :EFG004: EFG = 1.30908 *10**21 V / m**2 V20 TOT/SRF= 1.13370 -0.01530 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65454 0.00000 0.00000 -0.65454 0.00000 0.00000 0.00000 -0.65454 0.00000 0.00000 -0.65454 0.00000 0.00000 0.00000 1.30908 0.00000 0.00000 1.30908 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 800.711 0.000 0.000 800.711 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 101.084 0.000 0.000 -101.084 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4149719E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4149719E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898299E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898299E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312380E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312380E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1106119E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1106119E-01 :DEN : DENSITY INTEGRALS = -7306.458521 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51977 0.20536 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28857 -0.51977 -0.76881 v5,v5c,v5x -0.51948 0.20536 -0.72484 :VZERY:v0,v0c,v0x -0.71391 0.00000 -0.71391 v5,v5c,v5x -0.71391 0.00000 -0.71391 :VZERX:v0,v0c,v0x 0.14901 0.74876 -0.59975 v5,v5c,v5x 0.14901 0.74876 -0.59975 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4945 E(BOTTOM)= -3.532 E(TOP)= -3.457 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5960 E(BOTTOM)= -2.923 E(TOP)= -2.269 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4929064 -3.4929064 -3.4865208 -3.4865208 -3.4836570 :EIG00006: -3.4822462 -2.5408911 -2.5381462 -2.1097966 -2.1096330 :EIG00011: -2.1088296 -2.1088292 -2.1084929 -2.1084929 -2.1084143 :EIG00016: -2.1084143 -2.1070336 -2.1070199 -1.3815716 -1.3251885 :EIG00021: -1.1452603 -1.1452603 -1.1412930 -1.1409475 -1.1409475 :EIG00026: -1.1162179 -0.4275645 -0.3424533 -0.0389337 -0.0389337 :EIG00031: -0.0334784 0.0036870 0.0702510 0.0702510 0.1098806 :EIG00036: 0.1559502 0.1945898 0.1945898 0.2367303 0.2819598 :EIG00041: 0.2819598 0.3486122 0.3749603 0.3968195 0.4210563 :EIG00046: 0.4210563 0.4427746 0.4997822 0.6146924 0.6146924 :EIG00051: 0.6699402 0.6776600 0.7187188 0.7199996 0.7798359 :EIG00056: 0.7979522 0.8172696 0.8670849 0.8670849 0.8750774 :EIG00061: 0.8782115 0.8782115 0.9237092 0.9287301 1.0158435 :EIG00066: 1.0245317 1.0245317 1.1678275 1.2416054 1.2549607 :EIG00071: 1.2549607 1.2792620 1.4456756 1.4483239 1.4509892 :EIG00076: 1.4509892 1.4625482 1.4625482 1.5029012 1.5631032 :EIG00081: 1.6046480 1.6795328 1.7253970 1.7284344 1.7284344 :EIG00086: 1.7949154 1.8117560 1.8117560 1.8267819 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180552 0.226735 2.00000000 :BAN00039: 39 0.205341 0.283051 2.00000000 :BAN00040: 40 0.226430 0.283981 2.00000000 :BAN00041: 41 0.261079 0.315309 2.00000000 :BAN00042: 42 0.283114 0.351105 2.00000000 :BAN00043: 43 0.287099 0.386724 2.00000000 :BAN00044: 44 0.290763 0.396827 2.00000000 :BAN00045: 45 0.345924 0.421548 1.91131572 :BAN00046: 46 0.345924 0.421548 1.87495096 :BAN00047: 47 0.375608 0.508077 0.11822896 :BAN00048: 48 0.375807 0.522497 0.09552297 :BAN00049: 49 0.467593 0.614692 0.00000000 :BAN00050: 50 0.467593 0.614692 0.00000000 :BAN00051: 51 0.659217 0.740980 0.00000000 :BAN00052: 52 0.676025 0.760355 0.00000000 :BAN00053: 53 0.716472 0.785713 0.00000000 Energy to separate low and high energystates: -0.11181 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89764 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49551 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.058087 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3941 6.4432 6.1856 0.0280 2.1284 4.3148 0.0000 1.3078 1.2570 1.1932 2.4275 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0905 -0.3912 6.0632 -3.4482 0.0735 -0.3787 0.0061 -0.6140 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3036 0.1662 0.3800 0.1992 6.1121 0.3294 0.0219 0.2463 :VZZ001: EFG INSIDE SPHERE 1 = 0.995762 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788953 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1708 1.591710.0139 0.0103 0.5472 1.0446 0.0000 2.0029 2.0048 2.0027 4.0034 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0834 -0.3478 0.0108 -0.5214 9.9573 -2.1085 0.0003 -2.3585 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0874 0.1773 1.5810 0.2031 0.0566 0.3113 0.0101 0.3271 :VZZ002: EFG INSIDE SPHERE 2 = -4.352647 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892968 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1839 0.0098 1.9025 3.8054 0.0000 0.0233 0.0321 0.0359 0.0926 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5346 5.6114 -1.1420 0.0056 -0.9332 0.0009 -1.1969 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0966 0.0800 0.1783 0.1362 0.0089 0.0653 :VZZ003: EFG INSIDE SPHERE 3 = -0.020836 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346678 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3601 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3409 0.0405 -1.1522 0.0117 -1.2813 0.0048 -1.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1423 5.3196 0.0078 0.0096 0.1441 0.0019 0.1044 :VZZ004: EFG INSIDE SPHERE 4 = 1.329132 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.949654263 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4645487592 = 26.2034000931 sum_i Sigma_oo(i)*n(i)/2= 82.1041496339 *n/2= 82.1590368596 :EORB -0.690077083116 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.387226573 Ry :2S 001: 2S -59.312854587 Ry :2PP001: 2P* -51.014933430 Ry :2P 001: 2P -50.097521880 Ry :3S 001: 3S -5.981077600 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 623.330 0.000 0.000 -623.330 :1S 002: 1S -860.211807704 Ry :2S 002: 2S -108.344994265 Ry :2PP002: 2P* -96.701440965 Ry :2P 002: 2P -94.014170570 Ry :3S 002: 3S -13.102426025 Ry :3PP002: 3P* -9.191403453 Ry :3P 002: 3P -8.822367554 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.881 0.000 0.000 97.881 :1S 003: 1S -289.310227429 Ry :2S 003: 2S -29.514262530 Ry :2PP003: 2P* -23.842908852 Ry :2P 003: 2P -23.571873178 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.776856539 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.987631 0.000000 14883.117761 14889.105392 :RTO002: 2 38.997424 0.000000 34991.542222 35030.539646 :RTO003: 3 61.133515 0.000000 6037.072239 6098.205754 :RTO004: 4 23.386566 0.000000 439.212960 462.599526 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8265569 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0571537 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7880930 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929682 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466782 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8307546 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0564924 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7883814 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8930475 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467014 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004849 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002766 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000622 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000199 :DIS : CHARGE DISTANCE ( 0.0004849 for atom 1 spin 1) 0.0002109 :BIG check (qbig,qrms,qtot) 0.162D-03 0.199D-03 0.211D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95625 DISTAN 0.0000946 :CHARG: CLM CHARGE TOTAL 4.31733 DISTAN 0.0001230 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.394D+01 :INFO : Number of Memory Steps 8 Skipping 29 :INFO : Reduction 0.6172 Expected 0.0878 Next 0.0656 All 0.6153 :INFO : Bounds 0.292D+00 0.200D+00 0.153D+01 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.944 RED 0.617 PRED 0.088 NEXT 0.066 :INFO : DMIXM and Projections 0.200D+00 0.656D-01 :DIRP : |BROYD|= 0.390D-03 |PRATT|= 0.275D-03 ANGLE= 29.7 DEGREES :DIRB : |BROYD|= 0.123D-02 |PRATT|= 0.107D-02 ANGLE= 42.2 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8307187 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0565514 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7883463 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8930405 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467025 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.915398 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 177.381 0.000 0.000 177.381 partial forces :FOR003: 3.ATOM 3.203 0.000 0.000 -3.203 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 177.381 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.203 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 177.381000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.203000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE513:513. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39183E+00 :EFG001: EFG = 0.97853 *10**21 V / m**2 V20 TOT/SRF= 0.84743 -0.02335 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48926 0.00000 0.00000 -0.48926 0.00000 0.00000 0.00000 -0.48926 0.00000 0.00000 -0.48926 0.00000 0.00000 0.00000 0.97853 0.00000 0.00000 0.97853 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17758E+00 :EFG002: EFG = -4.34912 *10**21 V / m**2 V20 TOT/SRF= -3.76644 -0.01383 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.17456 0.00000 0.00000 2.17456 0.00000 0.00000 0.00000 2.17456 0.00000 0.00000 2.17456 0.00000 0.00000 0.00000 -4.34912 0.00000 0.00000 -4.34912 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10579E+00 :EFG003: EFG = -0.03325 *10**21 V / m**2 V20 TOT/SRF= -0.02880 -0.01054 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.01663 0.00000 0.00000 0.01663 0.00000 0.00000 0.00000 0.01663 0.00000 0.00000 0.01663 0.00000 0.00000 0.00000 -0.03325 0.00000 0.00000 -0.03325 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51476E+00 :EFG004: EFG = 1.30900 *10**21 V / m**2 V20 TOT/SRF= 1.13363 -0.01529 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65450 0.00000 0.00000 -0.65450 0.00000 0.00000 0.00000 -0.65450 0.00000 0.00000 -0.65450 0.00000 0.00000 0.00000 1.30900 0.00000 0.00000 1.30900 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 800.817 0.000 0.000 800.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.941 0.000 0.000 -100.941 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4149344E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4149344E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898142E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898142E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312367E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312367E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1106048E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1106048E-01 :DEN : DENSITY INTEGRALS = -7306.457963 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51974 0.20534 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28854 -0.51974 -0.76881 v5,v5c,v5x -0.51949 0.20534 -0.72484 :VZERY:v0,v0c,v0x -0.71391 0.00000 -0.71391 v5,v5c,v5x -0.71391 0.00000 -0.71391 :VZERX:v0,v0c,v0x 0.14901 0.74876 -0.59975 v5,v5c,v5x 0.14901 0.74876 -0.59975 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4945 E(BOTTOM)= -3.532 E(TOP)= -3.457 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5960 E(BOTTOM)= -2.923 E(TOP)= -2.269 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4928905 -3.4928905 -3.4865049 -3.4865049 -3.4836200 :EIG00006: -3.4822092 -2.5409100 -2.5381650 -2.1098052 -2.1096415 :EIG00011: -2.1088383 -2.1088379 -2.1084982 -2.1084982 -2.1084196 :EIG00016: -2.1084196 -2.1070377 -2.1070240 -1.3815892 -1.3252065 :EIG00021: -1.1452798 -1.1452798 -1.1413097 -1.1409670 -1.1409670 :EIG00026: -1.1162348 -0.4275573 -0.3424526 -0.0389511 -0.0389511 :EIG00031: -0.0334936 0.0036689 0.0702332 0.0702332 0.1098922 :EIG00036: 0.1559630 0.1946097 0.1946097 0.2367482 0.2819745 :EIG00041: 0.2819745 0.3486414 0.3749809 0.3968368 0.4210772 :EIG00046: 0.4210772 0.4427893 0.4997821 0.6146977 0.6146977 :EIG00051: 0.6699397 0.6776531 0.7187233 0.7199917 0.7798178 :EIG00056: 0.7979390 0.8172515 0.8670751 0.8670751 0.8750689 :EIG00061: 0.8781986 0.8781986 0.9237025 0.9287400 1.0158413 :EIG00066: 1.0245315 1.0245315 1.1678274 1.2416084 1.2549595 :EIG00071: 1.2549595 1.2792492 1.4456805 1.4483280 1.4509977 :EIG00076: 1.4509977 1.4625415 1.4625415 1.5028982 1.5631086 :EIG00081: 1.6046458 1.6795292 1.7253988 1.7284336 1.7284336 :EIG00086: 1.7949009 1.8117546 1.8117546 1.8267856 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180563 0.226740 2.00000000 :BAN00039: 39 0.205359 0.283072 2.00000000 :BAN00040: 40 0.226447 0.284003 2.00000000 :BAN00041: 41 0.261093 0.315331 2.00000000 :BAN00042: 42 0.283137 0.351134 2.00000000 :BAN00043: 43 0.287123 0.386742 2.00000000 :BAN00044: 44 0.290772 0.396844 2.00000000 :BAN00045: 45 0.345950 0.421568 1.91130014 :BAN00046: 46 0.345950 0.421568 1.87493468 :BAN00047: 47 0.375637 0.508087 0.11823370 :BAN00048: 48 0.375835 0.522507 0.09554769 :BAN00049: 49 0.467612 0.614698 0.00000000 :BAN00050: 50 0.467612 0.614698 0.00000000 :BAN00051: 51 0.659206 0.740977 0.00000000 :BAN00052: 52 0.676018 0.760347 0.00000000 :BAN00053: 53 0.716475 0.785706 0.00000000 Energy to separate low and high energystates: -0.11183 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89765 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49553 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.057899 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3941 6.4432 6.1854 0.0280 2.1284 4.3148 0.0000 1.3078 1.2570 1.1933 2.4274 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0905 -0.3912 6.0632 -3.4481 0.0735 -0.3787 0.0061 -0.6140 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3036 0.1662 0.3800 0.1993 6.1120 0.3294 0.0219 0.2463 :VZZ001: EFG INSIDE SPHERE 1 = 1.002298 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.789017 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1708 1.591810.0139 0.0103 0.5472 1.0446 0.0000 2.0029 2.0048 2.0027 4.0034 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0834 -0.3478 0.0108 -0.5214 9.9573 -2.1085 0.0003 -2.3586 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0874 0.1773 1.5810 0.2031 0.0566 0.3113 0.0101 0.3271 :VZZ002: EFG INSIDE SPHERE 2 = -4.352710 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892991 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1839 0.0098 1.9025 3.8054 0.0000 0.0233 0.0321 0.0359 0.0926 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5346 5.6114 -1.1420 0.0056 -0.9332 0.0009 -1.1969 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0966 0.0800 0.1783 0.1362 0.0089 0.0653 :VZZ003: EFG INSIDE SPHERE 3 = -0.020988 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346689 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3601 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3409 0.0405 -1.1521 0.0117 -1.2813 0.0048 -1.3073 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1424 5.3196 0.0077 0.0096 0.1441 0.0019 0.1044 :VZZ004: EFG INSIDE SPHERE 4 = 1.328988 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.949649945 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4645487592 = 26.2034000931 sum_i Sigma_oo(i)*n(i)/2= 82.1041496339 *n/2= 82.1590368596 :EORB -0.690077083116 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.387223018 Ry :2S 001: 2S -59.312852397 Ry :2PP001: 2P* -51.014931424 Ry :2P 001: 2P -50.097519848 Ry :3S 001: 3S -5.981055828 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 623.396 0.000 0.000 -623.396 :1S 002: 1S -860.211814116 Ry :2S 002: 2S -108.344998837 Ry :2PP002: 2P* -96.701445740 Ry :2P 002: 2P -94.014175319 Ry :3S 002: 3S -13.102432386 Ry :3PP002: 3P* -9.191409885 Ry :3P 002: 3P -8.822374049 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.774 0.000 0.000 97.774 :1S 003: 1S -289.310244284 Ry :2S 003: 2S -29.514280560 Ry :2PP003: 2P* -23.842926753 Ry :2P 003: 2P -23.571891088 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.776879574 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.987401 0.000000 14883.118058 14889.105459 :RTO002: 2 38.997618 0.000000 34991.542148 35030.539766 :RTO003: 3 61.133591 0.000000 6037.072211 6098.205802 :RTO004: 4 23.386597 0.000000 439.212963 462.599559 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8267369 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0569659 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7881574 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929907 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466891 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8307187 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0565514 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7883463 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8930405 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467025 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003087 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001773 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000387 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000102 :DIS : CHARGE DISTANCE ( 0.0003087 for atom 1 spin 1) 0.0001337 :BIG check (qbig,qrms,qtot) 0.103D-03 0.127D-03 0.134D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95632 DISTAN 0.0000591 :CHARG: CLM CHARGE TOTAL 4.31733 DISTAN 0.0000790 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.386D+01 :INFO : Number of Memory Steps 8 Skipping 30 :INFO : Reduction 0.6336 Expected 0.0656 Next 0.0749 All 0.6411 :INFO : Bounds 0.312D+00 0.200D+00 0.133D+01 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.863 RED 0.634 PRED 0.066 NEXT 0.075 :INFO : DMIXM and Projections 0.200D+00 0.749D-01 :DIRP : |BROYD|= 0.592D-03 |PRATT|= 0.168D-03 ANGLE= 27.8 DEGREES :DIRB : |BROYD|= 0.219D-02 |PRATT|= 0.683D-03 ANGLE= 41.6 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8306863 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0566443 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7882765 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8930299 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467062 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.915352 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 177.421 0.000 0.000 177.421 partial forces :FOR003: 3.ATOM 3.167 0.000 0.000 -3.167 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 177.421 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.167 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 177.421000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.167000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE514:514. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39190E+00 :EFG001: EFG = 0.97294 *10**21 V / m**2 V20 TOT/SRF= 0.84259 -0.02334 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48647 0.00000 0.00000 -0.48647 0.00000 0.00000 0.00000 -0.48647 0.00000 0.00000 -0.48647 0.00000 0.00000 0.00000 0.97294 0.00000 0.00000 0.97294 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17758E+00 :EFG002: EFG = -4.36105 *10**21 V / m**2 V20 TOT/SRF= -3.77678 -0.01388 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.18052 0.00000 0.00000 2.18052 0.00000 0.00000 0.00000 2.18052 0.00000 0.00000 2.18052 0.00000 0.00000 0.00000 -4.36105 0.00000 0.00000 -4.36105 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10576E+00 :EFG003: EFG = -0.03482 *10**21 V / m**2 V20 TOT/SRF= -0.03016 -0.01058 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.01741 0.00000 0.00000 0.01741 0.00000 0.00000 0.00000 0.01741 0.00000 0.00000 0.01741 0.00000 0.00000 0.00000 -0.03482 0.00000 0.00000 -0.03482 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51472E+00 :EFG004: EFG = 1.30882 *10**21 V / m**2 V20 TOT/SRF= 1.13347 -0.01528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65441 0.00000 0.00000 -0.65441 0.00000 0.00000 0.00000 -0.65441 0.00000 0.00000 -0.65441 0.00000 0.00000 0.00000 1.30882 0.00000 0.00000 1.30882 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 800.400 0.000 0.000 800.400 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.843 0.000 0.000 -100.843 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4148976E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4148976E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898049E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898049E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312350E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312350E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105947E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105947E-01 :DEN : DENSITY INTEGRALS = -7306.455899 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51967 0.20532 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28848 -0.51967 -0.76881 v5,v5c,v5x -0.51952 0.20532 -0.72484 :VZERY:v0,v0c,v0x -0.71391 0.00000 -0.71391 v5,v5c,v5x -0.71391 0.00000 -0.71391 :VZERX:v0,v0c,v0x 0.14901 0.74875 -0.59975 v5,v5c,v5x 0.14901 0.74875 -0.59975 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4945 E(BOTTOM)= -3.532 E(TOP)= -3.457 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5965 E(BOTTOM)= -2.924 E(TOP)= -2.269 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4928676 -3.4928676 -3.4864822 -3.4864822 -3.4835514 :EIG00006: -3.4821406 -2.5409438 -2.5381988 -2.1098296 -2.1096659 :EIG00011: -2.1088630 -2.1088626 -2.1085184 -2.1085184 -2.1084399 :EIG00016: -2.1084399 -2.1070565 -2.1070428 -1.3816216 -1.3252394 :EIG00021: -1.1453149 -1.1453149 -1.1413394 -1.1410023 -1.1410023 :EIG00026: -1.1162649 -0.4275416 -0.3424511 -0.0389831 -0.0389831 :EIG00031: -0.0335216 0.0036356 0.0702009 0.0702009 0.1099130 :EIG00036: 0.1559857 0.1946470 0.1946470 0.2367784 0.2820030 :EIG00041: 0.2820030 0.3486958 0.3750171 0.3968632 0.4211156 :EIG00046: 0.4211156 0.4428103 0.4997797 0.6147059 0.6147059 :EIG00051: 0.6699406 0.6776403 0.7187320 0.7199777 0.7797841 :EIG00056: 0.7979146 0.8172179 0.8670585 0.8670585 0.8750513 :EIG00061: 0.8781758 0.8781758 0.9236903 0.9287611 1.0158396 :EIG00066: 1.0245308 1.0245308 1.1678271 1.2416110 1.2549569 :EIG00071: 1.2549569 1.2792243 1.4456905 1.4483379 1.4510149 :EIG00076: 1.4510149 1.4625289 1.4625289 1.5028924 1.5631216 :EIG00081: 1.6046432 1.6795222 1.7254049 1.7284332 1.7284332 :EIG00086: 1.7948724 1.8117519 1.8117519 1.8267959 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180586 0.226750 2.00000000 :BAN00039: 39 0.205391 0.283109 2.00000000 :BAN00040: 40 0.226480 0.284041 2.00000000 :BAN00041: 41 0.261120 0.315367 2.00000000 :BAN00042: 42 0.283180 0.351189 2.00000000 :BAN00043: 43 0.287170 0.386775 2.00000000 :BAN00044: 44 0.290787 0.396870 2.00000000 :BAN00045: 45 0.345996 0.421607 1.91126271 :BAN00046: 46 0.345996 0.421607 1.87490220 :BAN00047: 47 0.375689 0.508105 0.11824042 :BAN00048: 48 0.375887 0.522522 0.09559467 :BAN00049: 49 0.467645 0.614706 0.00000000 :BAN00050: 50 0.467645 0.614706 0.00000000 :BAN00051: 51 0.659187 0.740973 0.00000000 :BAN00052: 52 0.676005 0.760334 0.00000000 :BAN00053: 53 0.716483 0.785693 0.00000000 Energy to separate low and high energystates: -0.11186 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89769 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49557 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.057569 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3941 6.4432 6.1851 0.0280 2.1284 4.3148 0.0000 1.3076 1.2571 1.1934 2.4270 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0905 -0.3912 6.0632 -3.4481 0.0734 -0.3787 0.0061 -0.6140 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3036 0.1662 0.3800 0.1993 6.1117 0.3295 0.0219 0.2463 :VZZ001: EFG INSIDE SPHERE 1 = 1.016531 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.789137 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1708 1.591910.0139 0.0103 0.5472 1.0447 0.0000 2.0029 2.0048 2.0027 4.0034 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0834 -0.3477 0.0108 -0.5215 9.9573 -2.1085 0.0003 -2.3588 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0873 0.1773 1.5811 0.2031 0.0566 0.3114 0.0100 0.3272 :VZZ002: EFG INSIDE SPHERE 2 = -4.353325 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.893031 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1839 0.0098 1.9025 3.8054 0.0000 0.0233 0.0321 0.0359 0.0926 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5347 5.6114 -1.1420 0.0056 -0.9332 0.0009 -1.1969 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0966 0.0800 0.1783 0.1363 0.0089 0.0653 :VZZ003: EFG INSIDE SPHERE 3 = -0.021296 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346706 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3410 0.0405 -1.1521 0.0117 -1.2813 0.0048 -1.3074 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1424 5.3196 0.0077 0.0096 0.1442 0.0019 0.1044 :VZZ004: EFG INSIDE SPHERE 4 = 1.328721 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.949884322 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4645487592 = 26.2034000931 sum_i Sigma_oo(i)*n(i)/2= 82.1041496339 *n/2= 82.1590368596 :EORB -0.690077083116 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.387233965 Ry :2S 001: 2S -59.312860669 Ry :2PP001: 2P* -51.014940767 Ry :2P 001: 2P -50.097529080 Ry :3S 001: 3S -5.981020347 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 623.171 0.000 0.000 -623.171 :1S 002: 1S -860.211843965 Ry :2S 002: 2S -108.345023978 Ry :2PP002: 2P* -96.701471522 Ry :2P 002: 2P -94.014201017 Ry :3S 002: 3S -13.102454892 Ry :3PP002: 3P* -9.191432368 Ry :3P 002: 3P -8.822396494 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.706 0.000 0.000 97.706 :1S 003: 1S -289.310276613 Ry :2S 003: 2S -29.514314046 Ry :2PP003: 2P* -23.842960114 Ry :2P 003: 2P -23.571924457 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.776917159 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.986948 0.000000 14883.118841 14889.105789 :RTO002: 2 38.998033 0.000000 34991.542256 35030.540289 :RTO003: 3 61.133164 0.000000 6037.072185 6098.205349 :RTO004: 4 23.386634 0.000000 439.212965 462.599599 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8270415 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0566363 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7882773 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8930310 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467063 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8306863 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0566443 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7882765 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8930299 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467062 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000075 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000042 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000113 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000030 :DIS : CHARGE DISTANCE ( 0.0000113 for atom 3 spin 1) 0.0000065 :BIG check (qbig,qrms,qtot) 0.378D-05 0.513D-05 0.649D-05 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95642 DISTAN 0.0000070 :CHARG: CLM CHARGE TOTAL 4.31733 DISTAN 0.0000046 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.366D+01 :INFO : Number of Memory Steps 8 Skipping 31 :INFO : Reduction 0.0936 Expected 0.0749 Next 0.9868 All 0.0631 :INFO : Bounds 0.400D+00 0.200D+00 0.101D+00 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 3.663 RED 0.094 PRED 0.075 NEXT 0.987 :INFO : DMIXM and Projections 0.101D+00 0.987D+00 :DIRP : |BROYD|= 0.135D-04 |PRATT|= 0.961D-05 ANGLE= 12.5 DEGREES :DIRB : |BROYD|= 0.324D-04 |PRATT|= 0.218D-04 ANGLE= 22.1 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8306873 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0566433 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7882769 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8930300 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467061 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.915270 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 177.229 0.000 0.000 177.229 partial forces :FOR003: 3.ATOM 3.137 0.000 0.000 -3.137 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 177.229 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.137 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 177.229000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.137000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE515:515. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39190E+00 :EFG001: EFG = 0.97290 *10**21 V / m**2 V20 TOT/SRF= 0.84256 -0.02334 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48645 0.00000 0.00000 -0.48645 0.00000 0.00000 0.00000 -0.48645 0.00000 0.00000 -0.48645 0.00000 0.00000 0.00000 0.97290 0.00000 0.00000 0.97290 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17758E+00 :EFG002: EFG = -4.36115 *10**21 V / m**2 V20 TOT/SRF= -3.77686 -0.01388 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.18057 0.00000 0.00000 2.18057 0.00000 0.00000 0.00000 2.18057 0.00000 0.00000 2.18057 0.00000 0.00000 0.00000 -4.36115 0.00000 0.00000 -4.36115 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10576E+00 :EFG003: EFG = -0.03481 *10**21 V / m**2 V20 TOT/SRF= -0.03015 -0.01058 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.01740 0.00000 0.00000 0.01740 0.00000 0.00000 0.00000 0.01740 0.00000 0.00000 0.01740 0.00000 0.00000 0.00000 -0.03481 0.00000 0.00000 -0.03481 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51472E+00 :EFG004: EFG = 1.30884 *10**21 V / m**2 V20 TOT/SRF= 1.13349 -0.01528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65442 0.00000 0.00000 -0.65442 0.00000 0.00000 0.00000 -0.65442 0.00000 0.00000 -0.65442 0.00000 0.00000 0.00000 1.30884 0.00000 0.00000 1.30884 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 800.379 0.000 0.000 800.379 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.844 0.000 0.000 -100.844 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4148901E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4148901E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898021E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898021E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312364E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312364E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105947E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105947E-01 :DEN : DENSITY INTEGRALS = -7306.455854 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51968 0.20532 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28848 -0.51968 -0.76881 v5,v5c,v5x -0.51952 0.20532 -0.72484 :VZERY:v0,v0c,v0x -0.71391 0.00000 -0.71391 v5,v5c,v5x -0.71391 0.00000 -0.71391 :VZERX:v0,v0c,v0x 0.14901 0.74875 -0.59975 v5,v5c,v5x 0.14901 0.74875 -0.59975 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4945 E(BOTTOM)= -3.532 E(TOP)= -3.457 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5965 E(BOTTOM)= -2.924 E(TOP)= -2.269 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4928679 -3.4928679 -3.4864825 -3.4864825 -3.4835516 :EIG00006: -3.4821408 -2.5409440 -2.5381990 -2.1098295 -2.1096658 :EIG00011: -2.1088629 -2.1088625 -2.1085184 -2.1085184 -2.1084398 :EIG00016: -2.1084398 -2.1070564 -2.1070427 -1.3816218 -1.3252395 :EIG00021: -1.1453151 -1.1453151 -1.1413396 -1.1410024 -1.1410024 :EIG00026: -1.1162651 -0.4275414 -0.3424509 -0.0389833 -0.0389833 :EIG00031: -0.0335217 0.0036355 0.0702007 0.0702007 0.1099130 :EIG00036: 0.1559857 0.1946471 0.1946471 0.2367782 0.2820031 :EIG00041: 0.2820031 0.3486957 0.3750170 0.3968630 0.4211156 :EIG00046: 0.4211156 0.4428100 0.4997797 0.6147059 0.6147059 :EIG00051: 0.6699408 0.6776403 0.7187320 0.7199778 0.7797840 :EIG00056: 0.7979145 0.8172178 0.8670584 0.8670584 0.8750512 :EIG00061: 0.8781757 0.8781757 0.9236902 0.9287612 1.0158397 :EIG00066: 1.0245309 1.0245309 1.1678271 1.2416110 1.2549570 :EIG00071: 1.2549570 1.2792242 1.4456906 1.4483382 1.4510149 :EIG00076: 1.4510149 1.4625289 1.4625289 1.5028924 1.5631217 :EIG00081: 1.6046432 1.6795222 1.7254050 1.7284333 1.7284333 :EIG00086: 1.7948721 1.8117519 1.8117519 1.8267960 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180586 0.226751 2.00000000 :BAN00039: 39 0.205391 0.283109 2.00000000 :BAN00040: 40 0.226480 0.284041 2.00000000 :BAN00041: 41 0.261120 0.315367 2.00000000 :BAN00042: 42 0.283180 0.351189 2.00000000 :BAN00043: 43 0.287170 0.386775 2.00000000 :BAN00044: 44 0.290787 0.396870 2.00000000 :BAN00045: 45 0.345996 0.421607 1.91126258 :BAN00046: 46 0.345996 0.421607 1.87490248 :BAN00047: 47 0.375689 0.508105 0.11824037 :BAN00048: 48 0.375887 0.522522 0.09559457 :BAN00049: 49 0.467645 0.614706 0.00000000 :BAN00050: 50 0.467645 0.614706 0.00000000 :BAN00051: 51 0.659187 0.740973 0.00000000 :BAN00052: 52 0.676005 0.760334 0.00000000 :BAN00053: 53 0.716483 0.785693 0.00000000 Energy to separate low and high energystates: -0.11186 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89769 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49507 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.060121 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3940 6.4431 6.1879 0.0280 2.1283 4.3147 0.0000 1.3094 1.2564 1.1958 2.4264 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0905 -0.3912 6.0632 -3.4481 0.0734 -0.3787 0.0061 -0.6140 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3035 0.1659 0.3798 0.1992 6.1145 0.3295 0.0219 0.2464 :VZZ001: EFG INSIDE SPHERE 1 = 1.031155 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788679 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1708 1.591510.0138 0.0103 0.5471 1.0444 0.0000 2.0029 2.0048 2.0027 4.0034 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0834 -0.3477 0.0108 -0.5215 9.9573 -2.1085 0.0003 -2.3588 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0874 0.1772 1.5807 0.2031 0.0565 0.3114 0.0101 0.3271 :VZZ002: EFG INSIDE SPHERE 2 = -4.360910 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892798 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1837 0.0098 1.9025 3.8054 0.0000 0.0233 0.0321 0.0358 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5347 5.6114 -1.1420 0.0056 -0.9332 0.0009 -1.1969 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0961 0.0966 0.0800 0.1781 0.1361 0.0089 0.0653 :VZZ003: EFG INSIDE SPHERE 3 = -0.022630 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346673 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3601 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3410 0.0405 -1.1521 0.0117 -1.2813 0.0048 -1.3074 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1424 5.3196 0.0077 0.0096 0.1443 0.0019 0.1044 :VZZ004: EFG INSIDE SPHERE 4 = 1.327540 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.948890129 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4383031329 = 26.1991840211 sum_i Sigma_oo(i)*n(i)/2= 82.0776546684 *n/2= 82.0661461922 :EORB -0.680280441918 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.387234663 Ry :2S 001: 2S -59.312861093 Ry :2PP001: 2P* -51.014941224 Ry :2P 001: 2P -50.097529534 Ry :3S 001: 3S -5.981020648 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 623.159 0.000 0.000 -623.159 :1S 002: 1S -860.211844449 Ry :2S 002: 2S -108.345024344 Ry :2PP002: 2P* -96.701471915 Ry :2P 002: 2P -94.014201406 Ry :3S 002: 3S -13.102454819 Ry :3PP002: 3P* -9.191432291 Ry :3P 002: 3P -8.822396410 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.709 0.000 0.000 97.709 :1S 003: 1S -289.310278094 Ry :2S 003: 2S -29.514314985 Ry :2PP003: 2P* -23.842961112 Ry :2P 003: 2P -23.571925451 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.776916880 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.985155 0.000000 14883.118851 14889.104006 :RTO002: 2 39.001093 0.000000 34991.542268 35030.543360 :RTO003: 3 61.133144 0.000000 6037.072194 6098.205337 :RTO004: 4 23.386618 0.000000 439.212965 462.599583 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8233864 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0591878 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878195 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8927978 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466733 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8306873 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0566433 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7882769 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8930300 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467061 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0024948 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004661 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001776 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000244 :DIS : CHARGE DISTANCE ( 0.0024948 for atom 1 spin 1) 0.0007907 :BIG check (qbig,qrms,qtot) 0.832D-03 0.900D-03 0.791D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95642 DISTAN 0.0001550 :CHARG: CLM CHARGE TOTAL 4.31733 DISTAN 0.0006433 :REDuction and DMIX in Broyd: 1.0982 0.2000 :INFO : Dynamic rescale 0.380D+01 :INFO : Number of Memory Steps 8 Skipping 32 :INFO : Reduction 100.1862 Expected 0.9868 Next 0.0094 All 125.0722 :INFO : Bounds 0.507D-01 0.200D+00 0.107D+02 0.507D-01 :DIRM : MEMORY 8/8 RESCALE 3.796 RED 100.186 PRED 0.987 NEXT 0.009 :INFO : DMIXM and Projections 0.507D-01 0.937D-02 :DIRP : |BROYD|= 0.437D-04 |PRATT|= 0.110D-03 ANGLE= 107.9 DEGREES :DIRB : |BROYD|= 0.126D-03 |PRATT|= 0.137D-02 ANGLE= 79.0 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8306933 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0566413 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7882754 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8930302 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467064 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.904473 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 177.220 0.000 0.000 177.220 partial forces :FOR003: 3.ATOM 3.135 0.000 0.000 -3.135 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 177.220 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.135 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 177.220000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.135000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE516:516. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39190E+00 :EFG001: EFG = 0.97230 *10**21 V / m**2 V20 TOT/SRF= 0.84203 -0.02334 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48615 0.00000 0.00000 -0.48615 0.00000 0.00000 0.00000 -0.48615 0.00000 0.00000 -0.48615 0.00000 0.00000 0.00000 0.97230 0.00000 0.00000 0.97230 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17758E+00 :EFG002: EFG = -4.35995 *10**21 V / m**2 V20 TOT/SRF= -3.77583 -0.01387 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.17998 0.00000 0.00000 2.17998 0.00000 0.00000 0.00000 2.17998 0.00000 0.00000 2.17998 0.00000 0.00000 0.00000 -4.35995 0.00000 0.00000 -4.35995 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10576E+00 :EFG003: EFG = -0.03473 *10**21 V / m**2 V20 TOT/SRF= -0.03007 -0.01058 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.01736 0.00000 0.00000 0.01736 0.00000 0.00000 0.00000 0.01736 0.00000 0.00000 0.01736 0.00000 0.00000 0.00000 -0.03473 0.00000 0.00000 -0.03473 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51472E+00 :EFG004: EFG = 1.30882 *10**21 V / m**2 V20 TOT/SRF= 1.13347 -0.01528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65441 0.00000 0.00000 -0.65441 0.00000 0.00000 0.00000 -0.65441 0.00000 0.00000 -0.65441 0.00000 0.00000 0.00000 1.30882 0.00000 0.00000 1.30882 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 800.299 0.000 0.000 800.299 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.875 0.000 0.000 -100.875 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4149072E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4149072E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898108E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898108E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312357E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312357E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105952E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105952E-01 :DEN : DENSITY INTEGRALS = -7306.455845 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51967 0.20532 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28848 -0.51967 -0.76881 v5,v5c,v5x -0.51952 0.20532 -0.72484 :VZERY:v0,v0c,v0x -0.71391 0.00000 -0.71391 v5,v5c,v5x -0.71391 0.00000 -0.71391 :VZERX:v0,v0c,v0x 0.14901 0.74875 -0.59975 v5,v5c,v5x 0.14901 0.74875 -0.59975 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4945 E(BOTTOM)= -3.532 E(TOP)= -3.457 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5965 E(BOTTOM)= -2.924 E(TOP)= -2.269 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4928677 -3.4928677 -3.4864823 -3.4864823 -3.4835502 :EIG00006: -3.4821394 -2.5409436 -2.5381986 -2.1098310 -2.1096673 :EIG00011: -2.1088644 -2.1088639 -2.1085202 -2.1085202 -2.1084416 :EIG00016: -2.1084416 -2.1070584 -2.1070447 -1.3816216 -1.3252394 :EIG00021: -1.1453148 -1.1453148 -1.1413391 -1.1410021 -1.1410021 :EIG00026: -1.1162646 -0.4275413 -0.3424511 -0.0389832 -0.0389832 :EIG00031: -0.0335216 0.0036355 0.0702009 0.0702009 0.1099130 :EIG00036: 0.1559858 0.1946475 0.1946475 0.2367785 0.2820034 :EIG00041: 0.2820034 0.3486965 0.3750174 0.3968630 0.4211161 :EIG00046: 0.4211161 0.4428101 0.4997793 0.6147059 0.6147059 :EIG00051: 0.6699409 0.6776405 0.7187324 0.7199778 0.7797841 :EIG00056: 0.7979148 0.8172179 0.8670588 0.8670588 0.8750510 :EIG00061: 0.8781760 0.8781760 0.9236904 0.9287617 1.0158400 :EIG00066: 1.0245308 1.0245308 1.1678272 1.2416106 1.2549569 :EIG00071: 1.2549569 1.2792242 1.4456908 1.4483382 1.4510151 :EIG00076: 1.4510151 1.4625289 1.4625289 1.5028924 1.5631222 :EIG00081: 1.6046435 1.6795220 1.7254054 1.7284334 1.7284334 :EIG00086: 1.7948722 1.8117518 1.8117518 1.8267964 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180586 0.226751 2.00000000 :BAN00039: 39 0.205392 0.283109 2.00000000 :BAN00040: 40 0.226480 0.284041 2.00000000 :BAN00041: 41 0.261120 0.315368 2.00000000 :BAN00042: 42 0.283181 0.351190 2.00000000 :BAN00043: 43 0.287171 0.386775 2.00000000 :BAN00044: 44 0.290787 0.396870 2.00000000 :BAN00045: 45 0.345997 0.421607 1.91126174 :BAN00046: 46 0.345997 0.421607 1.87490190 :BAN00047: 47 0.375689 0.508105 0.11824059 :BAN00048: 48 0.375887 0.522522 0.09559576 :BAN00049: 49 0.467645 0.614706 0.00000000 :BAN00050: 50 0.467645 0.614706 0.00000000 :BAN00051: 51 0.659187 0.740974 0.00000000 :BAN00052: 52 0.676005 0.760334 0.00000000 :BAN00053: 53 0.716484 0.785694 0.00000000 Energy to separate low and high energystates: -0.11186 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89769 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49507 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.060116 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3940 6.4431 6.1879 0.0280 2.1283 4.3147 0.0000 1.3094 1.2564 1.1958 2.4263 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0905 -0.3912 6.0632 -3.4481 0.0734 -0.3787 0.0061 -0.6140 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3035 0.1659 0.3798 0.1992 6.1145 0.3295 0.0219 0.2464 :VZZ001: EFG INSIDE SPHERE 1 = 1.031548 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788682 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1708 1.591510.0138 0.0103 0.5471 1.0444 0.0000 2.0029 2.0048 2.0027 4.0034 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0834 -0.3477 0.0108 -0.5215 9.9573 -2.1085 0.0003 -2.3588 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0874 0.1772 1.5807 0.2031 0.0565 0.3114 0.0101 0.3271 :VZZ002: EFG INSIDE SPHERE 2 = -4.361011 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892798 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1837 0.0098 1.9025 3.8054 0.0000 0.0233 0.0321 0.0358 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5347 5.6114 -1.1420 0.0056 -0.9332 0.0009 -1.1969 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0961 0.0966 0.0800 0.1781 0.1361 0.0089 0.0653 :VZZ003: EFG INSIDE SPHERE 3 = -0.022635 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346673 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3601 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3410 0.0405 -1.1521 0.0117 -1.2813 0.0048 -1.3074 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1424 5.3196 0.0077 0.0096 0.1443 0.0019 0.1044 :VZZ004: EFG INSIDE SPHERE 4 = 1.327542 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.948902188 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4383031329 = 26.1991840211 sum_i Sigma_oo(i)*n(i)/2= 82.0776546684 *n/2= 82.0661461922 :EORB -0.680280441918 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.387230909 Ry :2S 001: 2S -59.312858841 Ry :2PP001: 2P* -51.014938777 Ry :2P 001: 2P -50.097527105 Ry :3S 001: 3S -5.981020011 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 623.114 0.000 0.000 -623.114 :1S 002: 1S -860.211846322 Ry :2S 002: 2S -108.345026285 Ry :2PP002: 2P* -96.701473837 Ry :2P 002: 2P -94.014203331 Ry :3S 002: 3S -13.102456685 Ry :3PP002: 3P* -9.191434133 Ry :3P 002: 3P -8.822398241 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.731 0.000 0.000 97.731 :1S 003: 1S -289.310277064 Ry :2S 003: 2S -29.514314238 Ry :2PP003: 2P* -23.842960335 Ry :2P 003: 2P -23.571924676 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.776916852 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.985151 0.000000 14883.118824 14889.103975 :RTO002: 2 39.001108 0.000000 34991.542287 35030.543395 :RTO003: 3 61.133142 0.000000 6037.072193 6098.205335 :RTO004: 4 23.386618 0.000000 439.212966 462.599584 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8233911 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0591826 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878224 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8927978 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466733 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8306933 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0566413 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7882754 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8930302 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467064 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0024915 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004646 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001776 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000245 :DIS : CHARGE DISTANCE ( 0.0024915 for atom 1 spin 1) 0.0007896 :BIG check (qbig,qrms,qtot) 0.830D-03 0.898D-03 0.790D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95642 DISTAN 0.0001558 :CHARG: CLM CHARGE TOTAL 4.31733 DISTAN 0.0006417 :REDuction and DMIX in Broyd: 1.0982 0.2000 :INFO : Dynamic rescale 0.394D+01 :INFO : Number of Memory Steps 8 Skipping 33 :INFO : Reduction 1.0016 Expected 0.0094 Next 0.0060 All 0.9976 :INFO : Bounds 0.508D-01 0.200D+00 0.166D+02 0.508D-01 :DIRM : MEMORY 8/8 RESCALE 3.940 RED 1.002 PRED 0.009 NEXT 0.006 :INFO : DMIXM and Projections 0.508D-01 0.603D-02 :DIRP : |BROYD|= 0.648D-04 |PRATT|= 0.115D-03 ANGLE= 70.8 DEGREES :DIRB : |BROYD|= 0.188D-03 |PRATT|= 0.137D-02 ANGLE= 102.9 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8306856 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0566440 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7882770 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8930301 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467061 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.904472 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 177.185 0.000 0.000 177.185 partial forces :FOR003: 3.ATOM 3.144 0.000 0.000 -3.144 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 177.185 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.144 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 177.185000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.144000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE517:517. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39190E+00 :EFG001: EFG = 0.97305 *10**21 V / m**2 V20 TOT/SRF= 0.84269 -0.02334 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48653 0.00000 0.00000 -0.48653 0.00000 0.00000 0.00000 -0.48653 0.00000 0.00000 -0.48653 0.00000 0.00000 0.00000 0.97305 0.00000 0.00000 0.97305 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17758E+00 :EFG002: EFG = -4.36165 *10**21 V / m**2 V20 TOT/SRF= -3.77730 -0.01388 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.18083 0.00000 0.00000 2.18083 0.00000 0.00000 0.00000 2.18083 0.00000 0.00000 2.18083 0.00000 0.00000 0.00000 -4.36165 0.00000 0.00000 -4.36165 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10576E+00 :EFG003: EFG = -0.03484 *10**21 V / m**2 V20 TOT/SRF= -0.03018 -0.01058 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.01742 0.00000 0.00000 0.01742 0.00000 0.00000 0.00000 0.01742 0.00000 0.00000 0.01742 0.00000 0.00000 0.00000 -0.03484 0.00000 0.00000 -0.03484 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51472E+00 :EFG004: EFG = 1.30885 *10**21 V / m**2 V20 TOT/SRF= 1.13350 -0.01528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65443 0.00000 0.00000 -0.65443 0.00000 0.00000 0.00000 -0.65443 0.00000 0.00000 -0.65443 0.00000 0.00000 0.00000 1.30885 0.00000 0.00000 1.30885 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 800.392 0.000 0.000 800.392 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.838 0.000 0.000 -100.838 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4148826E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4148826E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897978E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897978E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312369E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312369E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105945E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105945E-01 :DEN : DENSITY INTEGRALS = -7306.455775 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51968 0.20532 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28848 -0.51968 -0.76881 v5,v5c,v5x -0.51952 0.20532 -0.72484 :VZERY:v0,v0c,v0x -0.71391 0.00000 -0.71391 v5,v5c,v5x -0.71391 0.00000 -0.71391 :VZERX:v0,v0c,v0x 0.14901 0.74875 -0.59975 v5,v5c,v5x 0.14901 0.74875 -0.59975 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4945 E(BOTTOM)= -3.532 E(TOP)= -3.457 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5965 E(BOTTOM)= -2.924 E(TOP)= -2.269 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4928687 -3.4928687 -3.4864832 -3.4864832 -3.4835525 :EIG00006: -3.4821416 -2.5409442 -2.5381991 -2.1098294 -2.1096657 :EIG00011: -2.1088628 -2.1088624 -2.1085181 -2.1085181 -2.1084395 :EIG00016: -2.1084395 -2.1070561 -2.1070424 -1.3816218 -1.3252396 :EIG00021: -1.1453153 -1.1453153 -1.1413398 -1.1410026 -1.1410026 :EIG00026: -1.1162653 -0.4275414 -0.3424508 -0.0389834 -0.0389834 :EIG00031: -0.0335217 0.0036355 0.0702007 0.0702007 0.1099129 :EIG00036: 0.1559855 0.1946468 0.1946468 0.2367777 0.2820029 :EIG00041: 0.2820029 0.3486951 0.3750167 0.3968624 0.4211152 :EIG00046: 0.4211152 0.4428094 0.4997797 0.6147057 0.6147057 :EIG00051: 0.6699407 0.6776402 0.7187317 0.7199778 0.7797839 :EIG00056: 0.7979144 0.8172177 0.8670583 0.8670583 0.8750512 :EIG00061: 0.8781756 0.8781756 0.9236900 0.9287610 1.0158396 :EIG00066: 1.0245308 1.0245308 1.1678270 1.2416111 1.2549570 :EIG00071: 1.2549570 1.2792241 1.4456905 1.4483382 1.4510149 :EIG00076: 1.4510149 1.4625289 1.4625289 1.5028924 1.5631215 :EIG00081: 1.6046431 1.6795222 1.7254049 1.7284332 1.7284332 :EIG00086: 1.7948719 1.8117519 1.8117519 1.8267959 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180586 0.226751 2.00000000 :BAN00039: 39 0.205391 0.283109 2.00000000 :BAN00040: 40 0.226479 0.284041 2.00000000 :BAN00041: 41 0.261120 0.315367 2.00000000 :BAN00042: 42 0.283180 0.351188 2.00000000 :BAN00043: 43 0.287170 0.386774 2.00000000 :BAN00044: 44 0.290787 0.396870 2.00000000 :BAN00045: 45 0.345996 0.421606 1.91126257 :BAN00046: 46 0.345996 0.421606 1.87490296 :BAN00047: 47 0.375688 0.508105 0.11824031 :BAN00048: 48 0.375886 0.522522 0.09559416 :BAN00049: 49 0.467644 0.614706 0.00000000 :BAN00050: 50 0.467644 0.614706 0.00000000 :BAN00051: 51 0.659187 0.740973 0.00000000 :BAN00052: 52 0.676004 0.760334 0.00000000 :BAN00053: 53 0.716483 0.785693 0.00000000 Energy to separate low and high energystates: -0.11186 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89769 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49507 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.060125 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3940 6.4431 6.1879 0.0280 2.1283 4.3147 0.0000 1.3094 1.2564 1.1958 2.4264 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0905 -0.3912 6.0632 -3.4481 0.0734 -0.3787 0.0061 -0.6140 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3035 0.1659 0.3798 0.1992 6.1145 0.3295 0.0219 0.2464 :VZZ001: EFG INSIDE SPHERE 1 = 1.031104 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788678 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1708 1.591510.0138 0.0103 0.5471 1.0444 0.0000 2.0029 2.0048 2.0027 4.0034 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0834 -0.3477 0.0108 -0.5215 9.9573 -2.1085 0.0003 -2.3588 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0874 0.1772 1.5807 0.2031 0.0565 0.3114 0.0101 0.3271 :VZZ002: EFG INSIDE SPHERE 2 = -4.360859 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892798 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1837 0.0098 1.9025 3.8054 0.0000 0.0233 0.0321 0.0358 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5347 5.6114 -1.1420 0.0056 -0.9332 0.0009 -1.1969 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0961 0.0966 0.0800 0.1781 0.1361 0.0089 0.0653 :VZZ003: EFG INSIDE SPHERE 3 = -0.022628 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346673 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3601 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3410 0.0405 -1.1521 0.0117 -1.2813 0.0048 -1.3074 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1424 5.3196 0.0077 0.0096 0.1443 0.0019 0.1044 :VZZ004: EFG INSIDE SPHERE 4 = 1.327541 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.948905625 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4383031329 = 26.1991840211 sum_i Sigma_oo(i)*n(i)/2= 82.0776546684 *n/2= 82.0661461922 :EORB -0.680280441918 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.387238253 Ry :2S 001: 2S -59.312863538 Ry :2PP001: 2P* -51.014943823 Ry :2P 001: 2P -50.097532119 Ry :3S 001: 3S -5.981021459 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 623.165 0.000 0.000 -623.165 :1S 002: 1S -860.211844584 Ry :2S 002: 2S -108.345024365 Ry :2PP002: 2P* -96.701471961 Ry :2P 002: 2P -94.014201449 Ry :3S 002: 3S -13.102454583 Ry :3PP002: 3P* -9.191432061 Ry :3P 002: 3P -8.822396178 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.705 0.000 0.000 97.705 :1S 003: 1S -289.310278716 Ry :2S 003: 2S -29.514315390 Ry :2PP003: 2P* -23.842961541 Ry :2P 003: 2P -23.571925878 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.776916680 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.985154 0.000000 14883.118882 14889.104036 :RTO002: 2 39.001091 0.000000 34991.542270 35030.543361 :RTO003: 3 61.133144 0.000000 6037.072195 6098.205339 :RTO004: 4 23.386617 0.000000 439.212964 462.599582 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8233813 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0591920 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878182 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8927976 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466731 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8306856 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0566440 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7882770 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8930301 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467061 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0024994 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004667 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001778 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000245 :DIS : CHARGE DISTANCE ( 0.0024994 for atom 1 spin 1) 0.0007921 :BIG check (qbig,qrms,qtot) 0.833D-03 0.901D-03 0.792D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95642 DISTAN 0.0001546 :CHARG: CLM CHARGE TOTAL 4.31733 DISTAN 0.0006449 :REDuction and DMIX in Broyd: 1.0982 0.2000 :INFO : Dynamic rescale 0.411D+01 :INFO : Number of Memory Steps 8 Skipping 34 :INFO : Reduction 0.9986 Expected 0.0060 Next 0.0061 All 1.0049 :INFO : Bounds 0.505D-01 0.200D+00 0.165D+02 0.505D-01 :DIRM : MEMORY 8/8 RESCALE 4.108 RED 0.999 PRED 0.006 NEXT 0.006 :INFO : DMIXM and Projections 0.505D-01 0.605D-02 :DIRP : |BROYD|= 0.370D-05 |PRATT|= 0.118D-03 ANGLE= 90.3 DEGREES :DIRB : |BROYD|= 0.152D-04 |PRATT|= 0.137D-02 ANGLE= 67.3 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8306849 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0566444 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7882772 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8930299 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467061 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.904474 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 177.227 0.000 0.000 177.227 partial forces :FOR003: 3.ATOM 3.133 0.000 0.000 -3.133 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 177.227 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.133 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 177.227000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.133000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE518:518. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39190E+00 :EFG001: EFG = 0.97313 *10**21 V / m**2 V20 TOT/SRF= 0.84276 -0.02334 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48657 0.00000 0.00000 -0.48657 0.00000 0.00000 0.00000 -0.48657 0.00000 0.00000 -0.48657 0.00000 0.00000 0.00000 0.97313 0.00000 0.00000 0.97313 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17758E+00 :EFG002: EFG = -4.36170 *10**21 V / m**2 V20 TOT/SRF= -3.77734 -0.01388 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.18085 0.00000 0.00000 2.18085 0.00000 0.00000 0.00000 2.18085 0.00000 0.00000 2.18085 0.00000 0.00000 0.00000 -4.36170 0.00000 0.00000 -4.36170 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10576E+00 :EFG003: EFG = -0.03485 *10**21 V / m**2 V20 TOT/SRF= -0.03018 -0.01058 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.01743 0.00000 0.00000 0.01743 0.00000 0.00000 0.00000 0.01743 0.00000 0.00000 0.01743 0.00000 0.00000 0.00000 -0.03485 0.00000 0.00000 -0.03485 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51472E+00 :EFG004: EFG = 1.30885 *10**21 V / m**2 V20 TOT/SRF= 1.13350 -0.01528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65443 0.00000 0.00000 -0.65443 0.00000 0.00000 0.00000 -0.65443 0.00000 0.00000 -0.65443 0.00000 0.00000 0.00000 1.30885 0.00000 0.00000 1.30885 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 800.408 0.000 0.000 800.408 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.833 0.000 0.000 -100.833 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4148832E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4148832E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897981E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897981E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312367E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312367E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105945E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105945E-01 :DEN : DENSITY INTEGRALS = -7306.455841 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51968 0.20532 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28848 -0.51968 -0.76881 v5,v5c,v5x -0.51952 0.20532 -0.72484 :VZERY:v0,v0c,v0x -0.71391 0.00000 -0.71391 v5,v5c,v5x -0.71391 0.00000 -0.71391 :VZERX:v0,v0c,v0x 0.14901 0.74875 -0.59975 v5,v5c,v5x 0.14901 0.74875 -0.59975 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4945 E(BOTTOM)= -3.532 E(TOP)= -3.457 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5965 E(BOTTOM)= -2.924 E(TOP)= -2.269 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4928681 -3.4928681 -3.4864827 -3.4864827 -3.4835521 :EIG00006: -3.4821413 -2.5409443 -2.5381992 -2.1098291 -2.1096654 :EIG00011: -2.1088625 -2.1088621 -2.1085177 -2.1085177 -2.1084392 :EIG00016: -2.1084392 -2.1070557 -2.1070420 -1.3816219 -1.3252396 :EIG00021: -1.1453153 -1.1453153 -1.1413399 -1.1410026 -1.1410026 :EIG00026: -1.1162654 -0.4275414 -0.3424508 -0.0389834 -0.0389834 :EIG00031: -0.0335217 0.0036354 0.0702006 0.0702006 0.1099130 :EIG00036: 0.1559857 0.1946469 0.1946469 0.2367781 0.2820030 :EIG00041: 0.2820030 0.3486954 0.3750169 0.3968629 0.4211154 :EIG00046: 0.4211154 0.4428099 0.4997798 0.6147059 0.6147059 :EIG00051: 0.6699407 0.6776402 0.7187318 0.7199778 0.7797839 :EIG00056: 0.7979144 0.8172177 0.8670582 0.8670582 0.8750512 :EIG00061: 0.8781756 0.8781756 0.9236900 0.9287610 1.0158396 :EIG00066: 1.0245309 1.0245309 1.1678270 1.2416112 1.2549570 :EIG00071: 1.2549570 1.2792241 1.4456906 1.4483382 1.4510149 :EIG00076: 1.4510149 1.4625289 1.4625289 1.5028924 1.5631214 :EIG00081: 1.6046430 1.6795222 1.7254048 1.7284332 1.7284332 :EIG00086: 1.7948720 1.8117519 1.8117519 1.8267958 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180586 0.226751 2.00000000 :BAN00039: 39 0.205391 0.283109 2.00000000 :BAN00040: 40 0.226479 0.284041 2.00000000 :BAN00041: 41 0.261120 0.315367 2.00000000 :BAN00042: 42 0.283180 0.351189 2.00000000 :BAN00043: 43 0.287170 0.386774 2.00000000 :BAN00044: 44 0.290787 0.396870 2.00000000 :BAN00045: 45 0.345996 0.421607 1.91126281 :BAN00046: 46 0.345996 0.421607 1.87490268 :BAN00047: 47 0.375688 0.508105 0.11824030 :BAN00048: 48 0.375887 0.522522 0.09559420 :BAN00049: 49 0.467644 0.614706 0.00000000 :BAN00050: 50 0.467644 0.614706 0.00000000 :BAN00051: 51 0.659187 0.740973 0.00000000 :BAN00052: 52 0.676004 0.760334 0.00000000 :BAN00053: 53 0.716483 0.785693 0.00000000 Energy to separate low and high energystates: -0.11186 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89769 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49507 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.060123 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3940 6.4431 6.1879 0.0280 2.1283 4.3147 0.0000 1.3094 1.2564 1.1958 2.4264 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0905 -0.3912 6.0632 -3.4481 0.0734 -0.3787 0.0061 -0.6140 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3035 0.1659 0.3798 0.1992 6.1145 0.3295 0.0219 0.2464 :VZZ001: EFG INSIDE SPHERE 1 = 1.031032 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788678 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1708 1.591510.0138 0.0103 0.5471 1.0444 0.0000 2.0029 2.0048 2.0027 4.0034 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0834 -0.3477 0.0108 -0.5215 9.9573 -2.1085 0.0003 -2.3588 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0874 0.1772 1.5807 0.2031 0.0565 0.3114 0.0101 0.3271 :VZZ002: EFG INSIDE SPHERE 2 = -4.360848 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892798 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1837 0.0098 1.9025 3.8054 0.0000 0.0233 0.0321 0.0358 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5347 5.6114 -1.1420 0.0056 -0.9332 0.0009 -1.1969 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0961 0.0966 0.0800 0.1781 0.1361 0.0089 0.0653 :VZZ003: EFG INSIDE SPHERE 3 = -0.022629 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346673 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3601 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3410 0.0405 -1.1521 0.0117 -1.2813 0.0048 -1.3074 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1424 5.3196 0.0077 0.0096 0.1443 0.0019 0.1044 :VZZ004: EFG INSIDE SPHERE 4 = 1.327540 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.948889616 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4383031329 = 26.1991840211 sum_i Sigma_oo(i)*n(i)/2= 82.0776546684 *n/2= 82.0661461922 :EORB -0.680280441918 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.387236350 Ry :2S 001: 2S -59.312862179 Ry :2PP001: 2P* -51.014942389 Ry :2P 001: 2P -50.097530692 Ry :3S 001: 3S -5.981020920 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 623.175 0.000 0.000 -623.175 :1S 002: 1S -860.211843875 Ry :2S 002: 2S -108.345023731 Ry :2PP002: 2P* -96.701471311 Ry :2P 002: 2P -94.014200802 Ry :3S 002: 3S -13.102454217 Ry :3PP002: 3P* -9.191431698 Ry :3P 002: 3P -8.822395821 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.701 0.000 0.000 97.701 :1S 003: 1S -289.310278626 Ry :2S 003: 2S -29.514315381 Ry :2PP003: 2P* -23.842961523 Ry :2P 003: 2P -23.571925861 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.776916919 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.985155 0.000000 14883.118865 14889.104020 :RTO002: 2 39.001089 0.000000 34991.542262 35030.543351 :RTO003: 3 61.133145 0.000000 6037.072194 6098.205339 :RTO004: 4 23.386618 0.000000 439.212964 462.599582 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8233846 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0591895 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878186 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8927978 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466733 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8306849 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0566444 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7882772 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8930299 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467061 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0024964 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004662 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001775 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000243 :DIS : CHARGE DISTANCE ( 0.0024964 for atom 1 spin 1) 0.0007911 :BIG check (qbig,qrms,qtot) 0.832D-03 0.900D-03 0.791D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95642 DISTAN 0.0001546 :CHARG: CLM CHARGE TOTAL 4.31733 DISTAN 0.0006440 :REDuction and DMIX in Broyd: 1.0982 0.2000 :INFO : Dynamic rescale 0.430D+01 :INFO : Number of Memory Steps 8 Skipping 35 :INFO : Reduction 0.9992 Expected 0.0061 Next 0.0063 All 0.9986 :INFO : Bounds 0.506D-01 0.200D+00 0.159D+02 0.506D-01 :DIRM : MEMORY 8/8 RESCALE 4.300 RED 0.999 PRED 0.006 NEXT 0.006 :INFO : DMIXM and Projections 0.506D-01 0.629D-02 :DIRP : |BROYD|= 0.126D-04 |PRATT|= 0.124D-03 ANGLE= 90.7 DEGREES :DIRB : |BROYD|= 0.335D-04 |PRATT|= 0.137D-02 ANGLE= 108.7 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8306872 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0566434 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7882768 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8930302 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467061 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.904473 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 177.233 0.000 0.000 177.233 partial forces :FOR003: 3.ATOM 3.132 0.000 0.000 -3.132 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 177.233 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.132 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 177.233000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.132000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE519:519. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39190E+00 :EFG001: EFG = 0.97304 *10**21 V / m**2 V20 TOT/SRF= 0.84268 -0.02334 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48652 0.00000 0.00000 -0.48652 0.00000 0.00000 0.00000 -0.48652 0.00000 0.00000 -0.48652 0.00000 0.00000 0.00000 0.97304 0.00000 0.00000 0.97304 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17758E+00 :EFG002: EFG = -4.36190 *10**21 V / m**2 V20 TOT/SRF= -3.77751 -0.01388 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.18095 0.00000 0.00000 2.18095 0.00000 0.00000 0.00000 2.18095 0.00000 0.00000 2.18095 0.00000 0.00000 0.00000 -4.36190 0.00000 0.00000 -4.36190 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10576E+00 :EFG003: EFG = -0.03490 *10**21 V / m**2 V20 TOT/SRF= -0.03022 -0.01058 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.01745 0.00000 0.00000 0.01745 0.00000 0.00000 0.00000 0.01745 0.00000 0.00000 0.01745 0.00000 0.00000 0.00000 -0.03490 0.00000 0.00000 -0.03490 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51472E+00 :EFG004: EFG = 1.30887 *10**21 V / m**2 V20 TOT/SRF= 1.13352 -0.01528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65444 0.00000 0.00000 -0.65444 0.00000 0.00000 0.00000 -0.65444 0.00000 0.00000 -0.65444 0.00000 0.00000 0.00000 1.30887 0.00000 0.00000 1.30887 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 800.384 0.000 0.000 800.384 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.848 0.000 0.000 -100.848 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4148848E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4148848E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897952E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897952E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312369E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312369E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105942E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105942E-01 :DEN : DENSITY INTEGRALS = -7306.455782 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51968 0.20532 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28849 -0.51968 -0.76881 v5,v5c,v5x -0.51952 0.20532 -0.72483 :VZERY:v0,v0c,v0x -0.71391 0.00000 -0.71391 v5,v5c,v5x -0.71391 0.00000 -0.71391 :VZERX:v0,v0c,v0x 0.14901 0.74875 -0.59975 v5,v5c,v5x 0.14901 0.74875 -0.59975 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4945 E(BOTTOM)= -3.532 E(TOP)= -3.457 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5965 E(BOTTOM)= -2.924 E(TOP)= -2.269 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4928694 -3.4928694 -3.4864839 -3.4864839 -3.4835530 :EIG00006: -3.4821421 -2.5409439 -2.5381988 -2.1098298 -2.1096661 :EIG00011: -2.1088632 -2.1088628 -2.1085185 -2.1085185 -2.1084399 :EIG00016: -2.1084399 -2.1070564 -2.1070427 -1.3816214 -1.3252391 :EIG00021: -1.1453149 -1.1453149 -1.1413395 -1.1410023 -1.1410023 :EIG00026: -1.1162650 -0.4275418 -0.3424512 -0.0389829 -0.0389829 :EIG00031: -0.0335214 0.0036358 0.0702011 0.0702011 0.1099125 :EIG00036: 0.1559850 0.1946463 0.1946463 0.2367769 0.2820024 :EIG00041: 0.2820024 0.3486946 0.3750162 0.3968617 0.4211147 :EIG00046: 0.4211147 0.4428086 0.4997795 0.6147053 0.6147053 :EIG00051: 0.6699405 0.6776403 0.7187314 0.7199778 0.7797842 :EIG00056: 0.7979146 0.8172180 0.8670584 0.8670584 0.8750513 :EIG00061: 0.8781758 0.8781758 0.9236901 0.9287608 1.0158396 :EIG00066: 1.0245306 1.0245306 1.1678269 1.2416109 1.2549569 :EIG00071: 1.2549569 1.2792241 1.4456902 1.4483379 1.4510147 :EIG00076: 1.4510147 1.4625289 1.4625289 1.5028924 1.5631213 :EIG00081: 1.6046431 1.6795222 1.7254046 1.7284331 1.7284331 :EIG00086: 1.7948724 1.8117517 1.8117517 1.8267956 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180585 0.226750 2.00000000 :BAN00039: 39 0.205391 0.283108 2.00000000 :BAN00040: 40 0.226479 0.284040 2.00000000 :BAN00041: 41 0.261119 0.315366 2.00000000 :BAN00042: 42 0.283179 0.351188 2.00000000 :BAN00043: 43 0.287169 0.386774 2.00000000 :BAN00044: 44 0.290786 0.396869 2.00000000 :BAN00045: 45 0.345995 0.421606 1.91126246 :BAN00046: 46 0.345995 0.421606 1.87490338 :BAN00047: 47 0.375687 0.508104 0.11824013 :BAN00048: 48 0.375886 0.522521 0.09559403 :BAN00049: 49 0.467643 0.614705 0.00000000 :BAN00050: 50 0.467643 0.614705 0.00000000 :BAN00051: 51 0.659187 0.740973 0.00000000 :BAN00052: 52 0.676004 0.760334 0.00000000 :BAN00053: 53 0.716483 0.785693 0.00000000 Energy to separate low and high energystates: -0.11186 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89769 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49507 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.060128 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3940 6.4431 6.1879 0.0280 2.1283 4.3147 0.0000 1.3094 1.2564 1.1958 2.4264 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0905 -0.3912 6.0632 -3.4481 0.0734 -0.3787 0.0061 -0.6140 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3035 0.1659 0.3798 0.1992 6.1145 0.3295 0.0219 0.2464 :VZZ001: EFG INSIDE SPHERE 1 = 1.031148 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788678 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1708 1.591510.0138 0.0103 0.5471 1.0444 0.0000 2.0029 2.0048 2.0027 4.0034 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0834 -0.3477 0.0108 -0.5215 9.9573 -2.1085 0.0003 -2.3588 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0874 0.1772 1.5807 0.2031 0.0565 0.3114 0.0101 0.3271 :VZZ002: EFG INSIDE SPHERE 2 = -4.360844 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892797 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1837 0.0098 1.9025 3.8054 0.0000 0.0233 0.0321 0.0358 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5347 5.6114 -1.1420 0.0056 -0.9332 0.0009 -1.1969 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0961 0.0966 0.0800 0.1781 0.1361 0.0089 0.0653 :VZZ003: EFG INSIDE SPHERE 3 = -0.022634 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346673 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3601 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3410 0.0405 -1.1521 0.0117 -1.2813 0.0048 -1.3074 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1424 5.3196 0.0077 0.0096 0.1443 0.0019 0.1044 :VZZ004: EFG INSIDE SPHERE 4 = 1.327552 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.948924109 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4383031329 = 26.1991840211 sum_i Sigma_oo(i)*n(i)/2= 82.0776546684 *n/2= 82.0661461922 :EORB -0.680280441918 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.387235638 Ry :2S 001: 2S -59.312862568 Ry :2PP001: 2P* -51.014942634 Ry :2P 001: 2P -50.097530950 Ry :3S 001: 3S -5.981022090 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 623.157 0.000 0.000 -623.157 :1S 002: 1S -860.211844519 Ry :2S 002: 2S -108.345024461 Ry :2PP002: 2P* -96.701472028 Ry :2P 002: 2P -94.014201520 Ry :3S 002: 3S -13.102454955 Ry :3PP002: 3P* -9.191432432 Ry :3P 002: 3P -8.822396553 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.712 0.000 0.000 97.712 :1S 003: 1S -289.310278514 Ry :2S 003: 2S -29.514315124 Ry :2PP003: 2P* -23.842961282 Ry :2P 003: 2P -23.571925619 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.776916369 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.985157 0.000000 14883.118849 14889.104006 :RTO002: 2 39.001097 0.000000 34991.542268 35030.543365 :RTO003: 3 61.133143 0.000000 6037.072198 6098.205341 :RTO004: 4 23.386618 0.000000 439.212964 462.599582 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8233774 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0591949 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878179 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8927971 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466729 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8306872 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0566434 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7882768 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8930302 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467061 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0025024 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004667 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001783 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000246 :DIS : CHARGE DISTANCE ( 0.0025024 for atom 1 spin 1) 0.0007930 :BIG check (qbig,qrms,qtot) 0.834D-03 0.902D-03 0.793D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95642 DISTAN 0.0001547 :CHARG: CLM CHARGE TOTAL 4.31733 DISTAN 0.0006454 :REDuction and DMIX in Broyd: 1.0982 0.2000 :INFO : Dynamic rescale 0.452D+01 :INFO : Number of Memory Steps 8 Skipping 36 :INFO : Reduction 1.0014 Expected 0.0063 Next 0.0061 All 1.0022 :INFO : Bounds 0.505D-01 0.200D+00 0.165D+02 0.505D-01 :DIRM : MEMORY 8/8 RESCALE 4.523 RED 1.001 PRED 0.006 NEXT 0.006 :INFO : DMIXM and Projections 0.505D-01 0.605D-02 :DIRP : |BROYD|= 0.231D-04 |PRATT|= 0.130D-03 ANGLE= 85.2 DEGREES :DIRB : |BROYD|= 0.404D-04 |PRATT|= 0.137D-02 ANGLE= 70.7 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8306853 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0566434 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7882778 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8930300 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467061 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.904474 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 177.227 0.000 0.000 177.227 partial forces :FOR003: 3.ATOM 3.136 0.000 0.000 -3.136 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 177.227 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.136 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 177.227000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.136000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE520:520. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39190E+00 :EFG001: EFG = 0.97310 *10**21 V / m**2 V20 TOT/SRF= 0.84273 -0.02334 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48655 0.00000 0.00000 -0.48655 0.00000 0.00000 0.00000 -0.48655 0.00000 0.00000 -0.48655 0.00000 0.00000 0.00000 0.97310 0.00000 0.00000 0.97310 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17758E+00 :EFG002: EFG = -4.36159 *10**21 V / m**2 V20 TOT/SRF= -3.77725 -0.01388 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.18079 0.00000 0.00000 2.18079 0.00000 0.00000 0.00000 2.18079 0.00000 0.00000 2.18079 0.00000 0.00000 0.00000 -4.36159 0.00000 0.00000 -4.36159 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10576E+00 :EFG003: EFG = -0.03481 *10**21 V / m**2 V20 TOT/SRF= -0.03015 -0.01058 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.01741 0.00000 0.00000 0.01741 0.00000 0.00000 0.00000 0.01741 0.00000 0.00000 0.01741 0.00000 0.00000 0.00000 -0.03481 0.00000 0.00000 -0.03481 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51472E+00 :EFG004: EFG = 1.30886 *10**21 V / m**2 V20 TOT/SRF= 1.13350 -0.01528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65443 0.00000 0.00000 -0.65443 0.00000 0.00000 0.00000 -0.65443 0.00000 0.00000 -0.65443 0.00000 0.00000 0.00000 1.30886 0.00000 0.00000 1.30886 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 800.402 0.000 0.000 800.402 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.831 0.000 0.000 -100.831 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4148767E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4148767E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897976E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897976E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312371E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312371E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105947E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105947E-01 :DEN : DENSITY INTEGRALS = -7306.455845 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51968 0.20532 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28848 -0.51968 -0.76881 v5,v5c,v5x -0.51952 0.20532 -0.72484 :VZERY:v0,v0c,v0x -0.71391 0.00000 -0.71391 v5,v5c,v5x -0.71391 0.00000 -0.71391 :VZERX:v0,v0c,v0x 0.14901 0.74875 -0.59975 v5,v5c,v5x 0.14901 0.74875 -0.59975 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4945 E(BOTTOM)= -3.532 E(TOP)= -3.457 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5965 E(BOTTOM)= -2.924 E(TOP)= -2.269 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4928681 -3.4928681 -3.4864827 -3.4864827 -3.4835523 :EIG00006: -3.4821414 -2.5409442 -2.5381992 -2.1098288 -2.1096652 :EIG00011: -2.1088622 -2.1088618 -2.1085176 -2.1085176 -2.1084390 :EIG00016: -2.1084390 -2.1070556 -2.1070418 -1.3816219 -1.3252396 :EIG00021: -1.1453153 -1.1453153 -1.1413399 -1.1410026 -1.1410026 :EIG00026: -1.1162654 -0.4275411 -0.3424505 -0.0389835 -0.0389835 :EIG00031: -0.0335217 0.0036354 0.0702006 0.0702006 0.1099131 :EIG00036: 0.1559858 0.1946470 0.1946470 0.2367781 0.2820031 :EIG00041: 0.2820031 0.3486953 0.3750169 0.3968629 0.4211154 :EIG00046: 0.4211154 0.4428099 0.4997798 0.6147060 0.6147060 :EIG00051: 0.6699408 0.6776403 0.7187320 0.7199779 0.7797839 :EIG00056: 0.7979144 0.8172178 0.8670583 0.8670583 0.8750512 :EIG00061: 0.8781756 0.8781756 0.9236900 0.9287611 1.0158396 :EIG00066: 1.0245310 1.0245310 1.1678270 1.2416112 1.2549571 :EIG00071: 1.2549571 1.2792241 1.4456908 1.4483384 1.4510149 :EIG00076: 1.4510149 1.4625290 1.4625290 1.5028925 1.5631215 :EIG00081: 1.6046430 1.6795222 1.7254050 1.7284333 1.7284333 :EIG00086: 1.7948718 1.8117521 1.8117521 1.8267960 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180586 0.226751 2.00000000 :BAN00039: 39 0.205391 0.283109 2.00000000 :BAN00040: 40 0.226480 0.284041 2.00000000 :BAN00041: 41 0.261120 0.315367 2.00000000 :BAN00042: 42 0.283180 0.351188 2.00000000 :BAN00043: 43 0.287170 0.386774 2.00000000 :BAN00044: 44 0.290787 0.396870 2.00000000 :BAN00045: 45 0.345996 0.421607 1.91126289 :BAN00046: 46 0.345996 0.421607 1.87490284 :BAN00047: 47 0.375688 0.508105 0.11824025 :BAN00048: 48 0.375887 0.522522 0.09559402 :BAN00049: 49 0.467644 0.614706 0.00000000 :BAN00050: 50 0.467644 0.614706 0.00000000 :BAN00051: 51 0.659187 0.740973 0.00000000 :BAN00052: 52 0.676005 0.760334 0.00000000 :BAN00053: 53 0.716483 0.785693 0.00000000 Energy to separate low and high energystates: -0.11186 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89769 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49507 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.060125 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3940 6.4431 6.1879 0.0280 2.1283 4.3147 0.0000 1.3094 1.2564 1.1958 2.4264 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0905 -0.3912 6.0632 -3.4481 0.0734 -0.3787 0.0061 -0.6140 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3035 0.1659 0.3798 0.1992 6.1145 0.3295 0.0219 0.2464 :VZZ001: EFG INSIDE SPHERE 1 = 1.031003 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788677 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1708 1.591510.0138 0.0103 0.5471 1.0444 0.0000 2.0029 2.0048 2.0027 4.0034 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0834 -0.3477 0.0108 -0.5215 9.9573 -2.1085 0.0003 -2.3588 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0874 0.1772 1.5807 0.2031 0.0565 0.3114 0.0101 0.3271 :VZZ002: EFG INSIDE SPHERE 2 = -4.360875 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892798 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1837 0.0098 1.9025 3.8054 0.0000 0.0233 0.0321 0.0358 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5347 5.6114 -1.1420 0.0056 -0.9332 0.0009 -1.1969 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0961 0.0966 0.0800 0.1781 0.1361 0.0089 0.0653 :VZZ003: EFG INSIDE SPHERE 3 = -0.022624 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346673 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3601 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3410 0.0405 -1.1521 0.0117 -1.2813 0.0048 -1.3074 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1424 5.3196 0.0077 0.0096 0.1443 0.0019 0.1044 :VZZ004: EFG INSIDE SPHERE 4 = 1.327535 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.948883896 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4383031329 = 26.1991840211 sum_i Sigma_oo(i)*n(i)/2= 82.0776546684 *n/2= 82.0661461922 :EORB -0.680280441918 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.387236402 Ry :2S 001: 2S -59.312862044 Ry :2PP001: 2P* -51.014942274 Ry :2P 001: 2P -50.097530575 Ry :3S 001: 3S -5.981020961 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 623.172 0.000 0.000 -623.172 :1S 002: 1S -860.211844340 Ry :2S 002: 2S -108.345024026 Ry :2PP002: 2P* -96.701471641 Ry :2P 002: 2P -94.014201127 Ry :3S 002: 3S -13.102454025 Ry :3PP002: 3P* -9.191431504 Ry :3P 002: 3P -8.822395618 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.700 0.000 0.000 97.700 :1S 003: 1S -289.310278788 Ry :2S 003: 2S -29.514315465 Ry :2PP003: 2P* -23.842961615 Ry :2P 003: 2P -23.571925953 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.776916538 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.985157 0.000000 14883.118865 14889.104022 :RTO002: 2 39.001082 0.000000 34991.542278 35030.543360 :RTO003: 3 61.133145 0.000000 6037.072196 6098.205340 :RTO004: 4 23.386617 0.000000 439.212964 462.599581 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8233832 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0591915 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878176 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8927978 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466731 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8306853 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0566434 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7882778 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8930300 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467061 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0024975 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004678 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001776 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000246 :DIS : CHARGE DISTANCE ( 0.0024975 for atom 1 spin 1) 0.0007919 :BIG check (qbig,qrms,qtot) 0.833D-03 0.901D-03 0.792D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95642 DISTAN 0.0001545 :CHARG: CLM CHARGE TOTAL 4.31733 DISTAN 0.0006442 :REDuction and DMIX in Broyd: 1.0982 0.2000 :INFO : Dynamic rescale 0.478D+01 :INFO : Number of Memory Steps 8 Skipping 37 :INFO : Reduction 0.9986 Expected 0.0061 Next 0.0059 All 0.9981 :INFO : Bounds 0.506D-01 0.200D+00 0.170D+02 0.506D-01 :DIRM : MEMORY 8/8 RESCALE 4.780 RED 0.999 PRED 0.006 NEXT 0.006 :INFO : DMIXM and Projections 0.506D-01 0.589D-02 :DIRP : |BROYD|= 0.432D-04 |PRATT|= 0.138D-03 ANGLE= 76.3 DEGREES :DIRB : |BROYD|= 0.751D-04 |PRATT|= 0.137D-02 ANGLE= 66.4 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8306830 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0566436 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7882780 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8930300 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467068 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.904474 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 177.230 0.000 0.000 177.230 partial forces :FOR003: 3.ATOM 3.131 0.000 0.000 -3.131 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 177.230 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.131 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 177.230000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.131000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE521:521. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39190E+00 :EFG001: EFG = 0.97299 *10**21 V / m**2 V20 TOT/SRF= 0.84263 -0.02334 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48650 0.00000 0.00000 -0.48650 0.00000 0.00000 0.00000 -0.48650 0.00000 0.00000 -0.48650 0.00000 0.00000 0.00000 0.97299 0.00000 0.00000 0.97299 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17758E+00 :EFG002: EFG = -4.36125 *10**21 V / m**2 V20 TOT/SRF= -3.77695 -0.01388 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.18063 0.00000 0.00000 2.18063 0.00000 0.00000 0.00000 2.18063 0.00000 0.00000 2.18063 0.00000 0.00000 0.00000 -4.36125 0.00000 0.00000 -4.36125 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10576E+00 :EFG003: EFG = -0.03468 *10**21 V / m**2 V20 TOT/SRF= -0.03003 -0.01058 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.01734 0.00000 0.00000 0.01734 0.00000 0.00000 0.00000 0.01734 0.00000 0.00000 0.01734 0.00000 0.00000 0.00000 -0.03468 0.00000 0.00000 -0.03468 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51472E+00 :EFG004: EFG = 1.30884 *10**21 V / m**2 V20 TOT/SRF= 1.13349 -0.01528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65442 0.00000 0.00000 -0.65442 0.00000 0.00000 0.00000 -0.65442 0.00000 0.00000 -0.65442 0.00000 0.00000 0.00000 1.30884 0.00000 0.00000 1.30884 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 800.381 0.000 0.000 800.381 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.839 0.000 0.000 -100.839 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4148600E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4148600E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897959E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897959E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312376E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312376E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105955E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105955E-01 :DEN : DENSITY INTEGRALS = -7306.455855 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51967 0.20532 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28848 -0.51967 -0.76881 v5,v5c,v5x -0.51952 0.20532 -0.72484 :VZERY:v0,v0c,v0x -0.71391 0.00000 -0.71391 v5,v5c,v5x -0.71391 0.00000 -0.71391 :VZERX:v0,v0c,v0x 0.14901 0.74875 -0.59975 v5,v5c,v5x 0.14901 0.74875 -0.59975 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4945 E(BOTTOM)= -3.532 E(TOP)= -3.457 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5965 E(BOTTOM)= -2.924 E(TOP)= -2.269 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4928658 -3.4928658 -3.4864804 -3.4864804 -3.4835505 :EIG00006: -3.4821396 -2.5409443 -2.5381993 -2.1098298 -2.1096662 :EIG00011: -2.1088632 -2.1088628 -2.1085186 -2.1085186 -2.1084400 :EIG00016: -2.1084400 -2.1070567 -2.1070429 -1.3816213 -1.3252389 :EIG00021: -1.1453153 -1.1453153 -1.1413401 -1.1410026 -1.1410026 :EIG00026: -1.1162655 -0.4275408 -0.3424502 -0.0389829 -0.0389829 :EIG00031: -0.0335211 0.0036361 0.0702013 0.0702013 0.1099136 :EIG00036: 0.1559868 0.1946480 0.1946480 0.2367799 0.2820040 :EIG00041: 0.2820040 0.3486967 0.3750179 0.3968650 0.4211166 :EIG00046: 0.4211166 0.4428122 0.4997802 0.6147069 0.6147069 :EIG00051: 0.6699411 0.6776406 0.7187329 0.7199780 0.7797839 :EIG00056: 0.7979144 0.8172178 0.8670584 0.8670584 0.8750512 :EIG00061: 0.8781756 0.8781756 0.9236903 0.9287616 1.0158399 :EIG00066: 1.0245313 1.0245313 1.1678273 1.2416113 1.2549573 :EIG00071: 1.2549573 1.2792243 1.4456913 1.4483385 1.4510153 :EIG00076: 1.4510153 1.4625293 1.4625293 1.5028926 1.5631218 :EIG00081: 1.6046432 1.6795223 1.7254055 1.7284335 1.7284335 :EIG00086: 1.7948716 1.8117523 1.8117523 1.8267965 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180587 0.226751 2.00000000 :BAN00039: 39 0.205392 0.283110 2.00000000 :BAN00040: 40 0.226481 0.284042 2.00000000 :BAN00041: 41 0.261121 0.315369 2.00000000 :BAN00042: 42 0.283181 0.351190 2.00000000 :BAN00043: 43 0.287171 0.386775 2.00000000 :BAN00044: 44 0.290787 0.396872 2.00000000 :BAN00045: 45 0.345997 0.421608 1.91126345 :BAN00046: 46 0.345997 0.421608 1.87490143 :BAN00047: 47 0.375690 0.508106 0.11824040 :BAN00048: 48 0.375888 0.522523 0.09559472 :BAN00049: 49 0.467646 0.614707 0.00000000 :BAN00050: 50 0.467646 0.614707 0.00000000 :BAN00051: 51 0.659187 0.740974 0.00000000 :BAN00052: 52 0.676005 0.760334 0.00000000 :BAN00053: 53 0.716484 0.785694 0.00000000 Energy to separate low and high energystates: -0.11186 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89769 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49507 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.060114 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3940 6.4431 6.1879 0.0280 2.1283 4.3147 0.0000 1.3094 1.2564 1.1958 2.4263 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0905 -0.3912 6.0632 -3.4481 0.0734 -0.3787 0.0061 -0.6140 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3035 0.1659 0.3798 0.1992 6.1145 0.3295 0.0219 0.2464 :VZZ001: EFG INSIDE SPHERE 1 = 1.030899 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788680 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1708 1.591510.0138 0.0103 0.5471 1.0444 0.0000 2.0029 2.0048 2.0027 4.0034 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0834 -0.3477 0.0108 -0.5215 9.9573 -2.1085 0.0003 -2.3588 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0874 0.1772 1.5807 0.2031 0.0565 0.3114 0.0101 0.3271 :VZZ002: EFG INSIDE SPHERE 2 = -4.360976 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892799 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1837 0.0098 1.9025 3.8054 0.0000 0.0233 0.0321 0.0358 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5347 5.6114 -1.1420 0.0056 -0.9332 0.0009 -1.1969 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0961 0.0966 0.0800 0.1781 0.1361 0.0089 0.0653 :VZZ003: EFG INSIDE SPHERE 3 = -0.022613 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346672 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3601 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3410 0.0405 -1.1521 0.0117 -1.2813 0.0048 -1.3074 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1424 5.3196 0.0077 0.0096 0.1443 0.0019 0.1044 :VZZ004: EFG INSIDE SPHERE 4 = 1.327522 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.948841964 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4383031329 = 26.1991840211 sum_i Sigma_oo(i)*n(i)/2= 82.0776546684 *n/2= 82.0661461922 :EORB -0.680280441918 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.387235237 Ry :2S 001: 2S -59.312859632 Ry :2PP001: 2P* -51.014940016 Ry :2P 001: 2P -50.097528303 Ry :3S 001: 3S -5.981018742 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 623.164 0.000 0.000 -623.164 :1S 002: 1S -860.211848017 Ry :2S 002: 2S -108.345027040 Ry :2PP002: 2P* -96.701474785 Ry :2P 002: 2P -94.014204254 Ry :3S 002: 3S -13.102455202 Ry :3PP002: 3P* -9.191432664 Ry :3P 002: 3P -8.822396744 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.705 0.000 0.000 97.705 :1S 003: 1S -289.310279135 Ry :2S 003: 2S -29.514315715 Ry :2PP003: 2P* -23.842961875 Ry :2P 003: 2P -23.571926212 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.776914491 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.985158 0.000000 14883.118917 14889.104075 :RTO002: 2 39.001087 0.000000 34991.542394 35030.543480 :RTO003: 3 61.133148 0.000000 6037.072204 6098.205352 :RTO004: 4 23.386611 0.000000 439.212962 462.599573 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8233982 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0591805 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878208 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8927988 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466723 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8306830 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0566436 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7882780 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8930300 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467068 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0024849 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004658 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001769 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000263 :DIS : CHARGE DISTANCE ( 0.0024849 for atom 1 spin 1) 0.0007885 :BIG check (qbig,qrms,qtot) 0.828D-03 0.896D-03 0.788D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95641 DISTAN 0.0001538 :CHARG: CLM CHARGE TOTAL 4.31733 DISTAN 0.0006408 :REDuction and DMIX in Broyd: 1.0982 0.2000 :INFO : Dynamic rescale 0.509D+01 :INFO : Number of Memory Steps 8 Skipping 38 :INFO : Reduction 0.9951 Expected 0.0059 Next 0.0075 All 0.9947 :INFO : Bounds 0.509D-01 0.200D+00 0.133D+02 0.509D-01 :DIRM : MEMORY 8/8 RESCALE 5.090 RED 0.995 PRED 0.006 NEXT 0.008 :INFO : DMIXM and Projections 0.509D-01 0.752D-02 :DIRP : |BROYD|= 0.282D-04 |PRATT|= 0.147D-03 ANGLE= 67.9 DEGREES :DIRB : |BROYD|= 0.133D-03 |PRATT|= 0.137D-02 ANGLE= 57.7 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8306753 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0566475 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7882774 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8930299 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467075 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.904472 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 177.217 0.000 0.000 177.217 partial forces :FOR003: 3.ATOM 3.134 0.000 0.000 -3.134 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 177.217 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.134 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 177.217000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.134000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE522:522. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39190E+00 :EFG001: EFG = 0.97315 *10**21 V / m**2 V20 TOT/SRF= 0.84277 -0.02334 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48657 0.00000 0.00000 -0.48657 0.00000 0.00000 0.00000 -0.48657 0.00000 0.00000 -0.48657 0.00000 0.00000 0.00000 0.97315 0.00000 0.00000 0.97315 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17758E+00 :EFG002: EFG = -4.36087 *10**21 V / m**2 V20 TOT/SRF= -3.77662 -0.01388 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.18043 0.00000 0.00000 2.18043 0.00000 0.00000 0.00000 2.18043 0.00000 0.00000 2.18043 0.00000 0.00000 0.00000 -4.36087 0.00000 0.00000 -4.36087 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10576E+00 :EFG003: EFG = -0.03462 *10**21 V / m**2 V20 TOT/SRF= -0.02999 -0.01058 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.01731 0.00000 0.00000 0.01731 0.00000 0.00000 0.00000 0.01731 0.00000 0.00000 0.01731 0.00000 0.00000 0.00000 -0.03462 0.00000 0.00000 -0.03462 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51473E+00 :EFG004: EFG = 1.30879 *10**21 V / m**2 V20 TOT/SRF= 1.13344 -0.01528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65439 0.00000 0.00000 -0.65439 0.00000 0.00000 0.00000 -0.65439 0.00000 0.00000 -0.65439 0.00000 0.00000 0.00000 1.30879 0.00000 0.00000 1.30879 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 800.399 0.000 0.000 800.399 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.865 0.000 0.000 -100.865 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4148677E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4148677E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897952E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897952E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312364E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312364E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105959E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105959E-01 :DEN : DENSITY INTEGRALS = -7306.455976 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51967 0.20532 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28848 -0.51967 -0.76881 v5,v5c,v5x -0.51952 0.20532 -0.72484 :VZERY:v0,v0c,v0x -0.71391 0.00000 -0.71391 v5,v5c,v5x -0.71391 0.00000 -0.71391 :VZERX:v0,v0c,v0x 0.14901 0.74875 -0.59975 v5,v5c,v5x 0.14901 0.74875 -0.59975 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4945 E(BOTTOM)= -3.532 E(TOP)= -3.457 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5965 E(BOTTOM)= -2.924 E(TOP)= -2.269 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4928612 -3.4928612 -3.4864758 -3.4864758 -3.4835476 :EIG00006: -3.4821368 -2.5409437 -2.5381987 -2.1098318 -2.1096682 :EIG00011: -2.1088652 -2.1088648 -2.1085207 -2.1085207 -2.1084421 :EIG00016: -2.1084421 -2.1070587 -2.1070450 -1.3816194 -1.3252369 :EIG00021: -1.1453147 -1.1453147 -1.1413395 -1.1410020 -1.1410020 :EIG00026: -1.1162648 -0.4275418 -0.3424512 -0.0389810 -0.0389810 :EIG00031: -0.0335195 0.0036379 0.0702033 0.0702033 0.1099138 :EIG00036: 0.1559881 0.1946490 0.1946490 0.2367832 0.2820044 :EIG00041: 0.2820044 0.3486987 0.3750196 0.3968689 0.4211181 :EIG00046: 0.4211181 0.4428166 0.4997805 0.6147075 0.6147075 :EIG00051: 0.6699406 0.6776410 0.7187339 0.7199779 0.7797845 :EIG00056: 0.7979149 0.8172182 0.8670587 0.8670587 0.8750514 :EIG00061: 0.8781759 0.8781759 0.9236910 0.9287619 1.0158398 :EIG00066: 1.0245314 1.0245314 1.1678277 1.2416111 1.2549573 :EIG00071: 1.2549573 1.2792251 1.4456912 1.4483375 1.4510153 :EIG00076: 1.4510153 1.4625297 1.4625297 1.5028928 1.5631217 :EIG00081: 1.6046435 1.6795224 1.7254053 1.7284334 1.7284334 :EIG00086: 1.7948731 1.8117523 1.8117523 1.8267961 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180587 0.226751 2.00000000 :BAN00039: 39 0.205393 0.283112 2.00000000 :BAN00040: 40 0.226482 0.284044 2.00000000 :BAN00041: 41 0.261122 0.315372 2.00000000 :BAN00042: 42 0.283183 0.351192 2.00000000 :BAN00043: 43 0.287172 0.386777 2.00000000 :BAN00044: 44 0.290787 0.396876 2.00000000 :BAN00045: 45 0.346000 0.421609 1.91126533 :BAN00046: 46 0.346000 0.421609 1.87489811 :BAN00047: 47 0.375693 0.508107 0.11824070 :BAN00048: 48 0.375891 0.522524 0.09559586 :BAN00049: 49 0.467649 0.614708 0.00000000 :BAN00050: 50 0.467649 0.614708 0.00000000 :BAN00051: 51 0.659187 0.740974 0.00000000 :BAN00052: 52 0.676005 0.760334 0.00000000 :BAN00053: 53 0.716483 0.785694 0.00000000 Energy to separate low and high energystates: -0.11186 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89769 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49507 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.060088 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3940 6.4431 6.1879 0.0280 2.1283 4.3147 0.0000 1.3094 1.2564 1.1958 2.4263 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0905 -0.3912 6.0632 -3.4481 0.0734 -0.3787 0.0061 -0.6140 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3035 0.1659 0.3798 0.1992 6.1145 0.3295 0.0219 0.2464 :VZZ001: EFG INSIDE SPHERE 1 = 1.030427 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788690 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1708 1.591510.0138 0.0103 0.5471 1.0444 0.0000 2.0029 2.0048 2.0027 4.0034 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0834 -0.3477 0.0108 -0.5215 9.9573 -2.1085 0.0003 -2.3588 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0874 0.1772 1.5807 0.2031 0.0565 0.3114 0.0101 0.3271 :VZZ002: EFG INSIDE SPHERE 2 = -4.361089 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892800 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1837 0.0098 1.9025 3.8054 0.0000 0.0233 0.0321 0.0358 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5347 5.6114 -1.1420 0.0056 -0.9332 0.0009 -1.1969 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0961 0.0966 0.0800 0.1781 0.1361 0.0089 0.0653 :VZZ003: EFG INSIDE SPHERE 3 = -0.022606 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346672 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3601 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3410 0.0405 -1.1521 0.0117 -1.2813 0.0048 -1.3074 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1424 5.3196 0.0077 0.0096 0.1443 0.0019 0.1044 :VZZ004: EFG INSIDE SPHERE 4 = 1.327531 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.948763069 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4383031329 = 26.1991840211 sum_i Sigma_oo(i)*n(i)/2= 82.0776546684 *n/2= 82.0661461922 :EORB -0.680280441918 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.387232458 Ry :2S 001: 2S -59.312855060 Ry :2PP001: 2P* -51.014935655 Ry :2P 001: 2P -50.097523925 Ry :3S 001: 3S -5.981014515 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 623.173 0.000 0.000 -623.173 :1S 002: 1S -860.211850506 Ry :2S 002: 2S -108.345029485 Ry :2PP002: 2P* -96.701477240 Ry :2P 002: 2P -94.014206708 Ry :3S 002: 3S -13.102457302 Ry :3PP002: 3P* -9.191434752 Ry :3P 002: 3P -8.822398821 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.719 0.000 0.000 97.719 :1S 003: 1S -289.310277668 Ry :2S 003: 2S -29.514314625 Ry :2PP003: 2P* -23.842960744 Ry :2P 003: 2P -23.571925084 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.776912297 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.985156 0.000000 14883.118999 14889.104154 :RTO002: 2 39.001115 0.000000 34991.542505 35030.543620 :RTO003: 3 61.133148 0.000000 6037.072210 6098.205359 :RTO004: 4 23.386609 0.000000 439.212962 462.599571 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8234301 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0591545 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878302 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928002 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466715 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8306753 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0566475 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7882774 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8930299 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467075 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0024535 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004574 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001756 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000274 :DIS : CHARGE DISTANCE ( 0.0024535 for atom 1 spin 1) 0.0007785 :BIG check (qbig,qrms,qtot) 0.818D-03 0.885D-03 0.778D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95641 DISTAN 0.0001528 :CHARG: CLM CHARGE TOTAL 4.31733 DISTAN 0.0006327 :REDuction and DMIX in Broyd: 1.0982 0.2000 :INFO : Dynamic rescale 0.545D+01 :INFO : Number of Memory Steps 8 Skipping 39 :INFO : Reduction 0.9904 Expected 0.0075 Next 0.0053 All 0.9874 :INFO : Bounds 0.515D-01 0.200D+00 0.190D+02 0.515D-01 :DIRM : MEMORY 8/8 RESCALE 5.452 RED 0.990 PRED 0.008 NEXT 0.005 :INFO : DMIXM and Projections 0.515D-01 0.527D-02 :DIRP : |BROYD|= 0.333D-04 |PRATT|= 0.158D-03 ANGLE= 102.3 DEGREES :DIRB : |BROYD|= 0.144D-03 |PRATT|= 0.138D-02 ANGLE= 118.9 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8306822 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0566444 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7882775 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8930300 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467070 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.904465 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 177.226 0.000 0.000 177.226 partial forces :FOR003: 3.ATOM 3.146 0.000 0.000 -3.146 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 177.226 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.146 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 177.226000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.146000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE523:523. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39190E+00 :EFG001: EFG = 0.97290 *10**21 V / m**2 V20 TOT/SRF= 0.84255 -0.02334 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48645 0.00000 0.00000 -0.48645 0.00000 0.00000 0.00000 -0.48645 0.00000 0.00000 -0.48645 0.00000 0.00000 0.00000 0.97290 0.00000 0.00000 0.97290 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17758E+00 :EFG002: EFG = -4.36126 *10**21 V / m**2 V20 TOT/SRF= -3.77696 -0.01388 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.18063 0.00000 0.00000 2.18063 0.00000 0.00000 0.00000 2.18063 0.00000 0.00000 2.18063 0.00000 0.00000 0.00000 -4.36126 0.00000 0.00000 -4.36126 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10576E+00 :EFG003: EFG = -0.03464 *10**21 V / m**2 V20 TOT/SRF= -0.03000 -0.01058 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.01732 0.00000 0.00000 0.01732 0.00000 0.00000 0.00000 0.01732 0.00000 0.00000 0.01732 0.00000 0.00000 0.00000 -0.03464 0.00000 0.00000 -0.03464 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51472E+00 :EFG004: EFG = 1.30883 *10**21 V / m**2 V20 TOT/SRF= 1.13348 -0.01528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65441 0.00000 0.00000 -0.65441 0.00000 0.00000 0.00000 -0.65441 0.00000 0.00000 -0.65441 0.00000 0.00000 0.00000 1.30883 0.00000 0.00000 1.30883 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 800.376 0.000 0.000 800.376 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.838 0.000 0.000 -100.838 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4148512E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4148512E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897955E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897955E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312375E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312375E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105957E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105957E-01 :DEN : DENSITY INTEGRALS = -7306.455855 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51967 0.20532 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28848 -0.51967 -0.76881 v5,v5c,v5x -0.51952 0.20532 -0.72484 :VZERY:v0,v0c,v0x -0.71391 0.00000 -0.71391 v5,v5c,v5x -0.71391 0.00000 -0.71391 :VZERX:v0,v0c,v0x 0.14901 0.74875 -0.59975 v5,v5c,v5x 0.14901 0.74875 -0.59975 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4945 E(BOTTOM)= -3.532 E(TOP)= -3.457 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5965 E(BOTTOM)= -2.924 E(TOP)= -2.269 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4928650 -3.4928650 -3.4864796 -3.4864796 -3.4835493 :EIG00006: -3.4821385 -2.5409446 -2.5381995 -2.1098302 -2.1096665 :EIG00011: -2.1088636 -2.1088632 -2.1085189 -2.1085189 -2.1084404 :EIG00016: -2.1084404 -2.1070570 -2.1070432 -1.3816215 -1.3252391 :EIG00021: -1.1453156 -1.1453156 -1.1413404 -1.1410029 -1.1410029 :EIG00026: -1.1162658 -0.4275405 -0.3424500 -0.0389832 -0.0389832 :EIG00031: -0.0335213 0.0036358 0.0702011 0.0702011 0.1099139 :EIG00036: 0.1559873 0.1946487 0.1946487 0.2367806 0.2820046 :EIG00041: 0.2820046 0.3486976 0.3750186 0.3968658 0.4211173 :EIG00046: 0.4211173 0.4428129 0.4997803 0.6147073 0.6147073 :EIG00051: 0.6699412 0.6776406 0.7187333 0.7199779 0.7797836 :EIG00056: 0.7979142 0.8172175 0.8670583 0.8670583 0.8750510 :EIG00061: 0.8781754 0.8781754 0.9236902 0.9287619 1.0158399 :EIG00066: 1.0245314 1.0245314 1.1678274 1.2416113 1.2549573 :EIG00071: 1.2549573 1.2792242 1.4456916 1.4483387 1.4510156 :EIG00076: 1.4510156 1.4625293 1.4625293 1.5028926 1.5631221 :EIG00081: 1.6046432 1.6795222 1.7254058 1.7284336 1.7284336 :EIG00086: 1.7948713 1.8117524 1.8117524 1.8267969 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180587 0.226752 2.00000000 :BAN00039: 39 0.205393 0.283111 2.00000000 :BAN00040: 40 0.226481 0.284043 2.00000000 :BAN00041: 41 0.261122 0.315370 2.00000000 :BAN00042: 42 0.283182 0.351191 2.00000000 :BAN00043: 43 0.287172 0.386776 2.00000000 :BAN00044: 44 0.290788 0.396873 2.00000000 :BAN00045: 45 0.345998 0.421608 1.91126327 :BAN00046: 46 0.345998 0.421608 1.87490090 :BAN00047: 47 0.375691 0.508106 0.11824050 :BAN00048: 48 0.375889 0.522523 0.09559533 :BAN00049: 49 0.467647 0.614707 0.00000000 :BAN00050: 50 0.467647 0.614707 0.00000000 :BAN00051: 51 0.659187 0.740974 0.00000000 :BAN00052: 52 0.676005 0.760334 0.00000000 :BAN00053: 53 0.716484 0.785694 0.00000000 Energy to separate low and high energystates: -0.11186 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89769 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49507 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.060108 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3940 6.4431 6.1879 0.0280 2.1283 4.3147 0.0000 1.3094 1.2564 1.1958 2.4263 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0905 -0.3912 6.0632 -3.4481 0.0734 -0.3787 0.0061 -0.6140 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3035 0.1659 0.3798 0.1992 6.1145 0.3295 0.0219 0.2464 :VZZ001: EFG INSIDE SPHERE 1 = 1.031003 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788682 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1708 1.591510.0138 0.0103 0.5471 1.0444 0.0000 2.0029 2.0048 2.0027 4.0034 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0834 -0.3477 0.0108 -0.5215 9.9573 -2.1085 0.0003 -2.3588 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0874 0.1772 1.5807 0.2031 0.0565 0.3114 0.0101 0.3271 :VZZ002: EFG INSIDE SPHERE 2 = -4.361012 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892800 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1837 0.0098 1.9025 3.8054 0.0000 0.0233 0.0321 0.0358 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5347 5.6114 -1.1420 0.0056 -0.9332 0.0009 -1.1969 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0961 0.0966 0.0800 0.1781 0.1361 0.0089 0.0653 :VZZ003: EFG INSIDE SPHERE 3 = -0.022610 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346672 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3601 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3410 0.0405 -1.1521 0.0117 -1.2813 0.0048 -1.3074 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1424 5.3196 0.0077 0.0096 0.1443 0.0019 0.1044 :VZZ004: EFG INSIDE SPHERE 4 = 1.327515 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.948829097 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4383031329 = 26.1991840211 sum_i Sigma_oo(i)*n(i)/2= 82.0776546684 *n/2= 82.0661461922 :EORB -0.680280441918 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.387234751 Ry :2S 001: 2S -59.312858873 Ry :2PP001: 2P* -51.014939296 Ry :2P 001: 2P -50.097527580 Ry :3S 001: 3S -5.981017809 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 623.163 0.000 0.000 -623.163 :1S 002: 1S -860.211849272 Ry :2S 002: 2S -108.345028012 Ry :2PP002: 2P* -96.701475809 Ry :2P 002: 2P -94.014205271 Ry :3S 002: 3S -13.102455557 Ry :3PP002: 3P* -9.191433015 Ry :3P 002: 3P -8.822397085 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.704 0.000 0.000 97.704 :1S 003: 1S -289.310279164 Ry :2S 003: 2S -29.514315853 Ry :2PP003: 2P* -23.842962001 Ry :2P 003: 2P -23.571926338 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.776914438 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.985154 0.000000 14883.118928 14889.104083 :RTO002: 2 39.001089 0.000000 34991.542425 35030.543514 :RTO003: 3 61.133149 0.000000 6037.072204 6098.205353 :RTO004: 4 23.386610 0.000000 439.212962 462.599572 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8234047 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0591750 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878223 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8927995 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466724 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8306822 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0566444 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7882775 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8930300 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0024806 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004641 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001763 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000266 :DIS : CHARGE DISTANCE ( 0.0024806 for atom 1 spin 1) 0.0007869 :BIG check (qbig,qrms,qtot) 0.827D-03 0.894D-03 0.787D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95641 DISTAN 0.0001536 :CHARG: CLM CHARGE TOTAL 4.31733 DISTAN 0.0006397 :REDuction and DMIX in Broyd: 1.0982 0.2000 :INFO : Dynamic rescale 0.688D+01 :INFO : Number of Memory Steps 8 Skipping 40 :INFO : Reduction 1.0080 Expected 0.0053 Next 0.2079 All 1.0110 :INFO : Bounds 0.510D-01 0.200D+00 0.481D+00 0.510D-01 :DIRM : MEMORY 8/8 RESCALE 6.876 RED 1.008 PRED 0.005 NEXT 0.208 :INFO : DMIXM and Projections 0.510D-01 0.208D+00 :DIRP : |BROYD|= 0.265D-02 |PRATT|= 0.198D-03 ANGLE= 65.9 DEGREES :DIRB : |BROYD|= 0.842D-02 |PRATT|= 0.138D-02 ANGLE= 54.4 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8300465 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0569842 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7882461 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8930000 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467464 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.904470 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 177.213 0.000 0.000 177.213 partial forces :FOR003: 3.ATOM 3.134 0.000 0.000 -3.134 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 177.213 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.134 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 177.213000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.134000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE524:524. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39187E+00 :EFG001: EFG = 0.98478 *10**21 V / m**2 V20 TOT/SRF= 0.85284 -0.02319 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49239 0.00000 0.00000 -0.49239 0.00000 0.00000 0.00000 -0.49239 0.00000 0.00000 -0.49239 0.00000 0.00000 0.00000 0.98478 0.00000 0.00000 0.98478 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17754E+00 :EFG002: EFG = -4.33906 *10**21 V / m**2 V20 TOT/SRF= -3.75774 -0.01396 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.16953 0.00000 0.00000 2.16953 0.00000 0.00000 0.00000 2.16953 0.00000 0.00000 2.16953 0.00000 0.00000 0.00000 -4.33906 0.00000 0.00000 -4.33906 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10575E+00 :EFG003: EFG = -0.02987 *10**21 V / m**2 V20 TOT/SRF= -0.02587 -0.01053 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.01493 0.00000 0.00000 0.01493 0.00000 0.00000 0.00000 0.01493 0.00000 0.00000 0.01493 0.00000 0.00000 0.00000 -0.02987 0.00000 0.00000 -0.02987 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51478E+00 :EFG004: EFG = 1.30491 *10**21 V / m**2 V20 TOT/SRF= 1.13009 -0.01521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65246 0.00000 0.00000 -0.65246 0.00000 0.00000 0.00000 -0.65246 0.00000 0.00000 -0.65246 0.00000 0.00000 0.00000 1.30491 0.00000 0.00000 1.30491 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 802.820 0.000 0.000 802.820 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 101.388 0.000 0.000 -101.388 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4150557E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4150557E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898406E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898406E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1311457E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1311457E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1106288E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1106288E-01 :DEN : DENSITY INTEGRALS = -7306.470435 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51949 0.20540 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28832 -0.51949 -0.76884 v5,v5c,v5x -0.51945 0.20540 -0.72485 :VZERY:v0,v0c,v0x -0.71390 0.00000 -0.71390 v5,v5c,v5x -0.71390 0.00000 -0.71390 :VZERX:v0,v0c,v0x 0.14900 0.74875 -0.59975 v5,v5c,v5x 0.14900 0.74875 -0.59975 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4945 E(BOTTOM)= -3.532 E(TOP)= -3.457 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5965 E(BOTTOM)= -2.924 E(TOP)= -2.269 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4924728 -3.4924728 -3.4860853 -3.4860853 -3.4832598 :EIG00006: -3.4818485 -2.5409477 -2.5382030 -2.1098983 -2.1097346 :EIG00011: -2.1089311 -2.1089307 -2.1085868 -2.1085868 -2.1085083 :EIG00016: -2.1085083 -2.1071256 -2.1071118 -1.3815603 -1.3251701 :EIG00021: -1.1453190 -1.1453190 -1.1413448 -1.1410068 -1.1410068 :EIG00026: -1.1162632 -0.4275645 -0.3424779 -0.0389198 -0.0389198 :EIG00031: -0.0334643 0.0036950 0.0702683 0.0702683 0.1099736 :EIG00036: 0.1561258 0.1947804 0.1947804 0.2370801 0.2820884 :EIG00041: 0.2820884 0.3489109 0.3751941 0.3972122 0.4212824 :EIG00046: 0.4212824 0.4431918 0.4998197 0.6147969 0.6147969 :EIG00051: 0.6699244 0.6776646 0.7188346 0.7199638 0.7797828 :EIG00056: 0.7979190 0.8172102 0.8670604 0.8670604 0.8750565 :EIG00061: 0.8781667 0.8781667 0.9237232 0.9288085 1.0158346 :EIG00066: 1.0245555 1.0245555 1.1678589 1.2416281 1.2549696 :EIG00071: 1.2549696 1.2792541 1.4457224 1.4482953 1.4510403 :EIG00076: 1.4510403 1.4625494 1.4625494 1.5029060 1.5631314 :EIG00081: 1.6046535 1.6795253 1.7254089 1.7284298 1.7284298 :EIG00086: 1.7949172 1.8117640 1.8117640 1.8267923 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180624 0.226783 2.00000000 :BAN00039: 39 0.205510 0.283285 2.00000000 :BAN00040: 40 0.226634 0.284217 2.00000000 :BAN00041: 41 0.261239 0.315652 2.00000000 :BAN00042: 42 0.283380 0.351422 2.00000000 :BAN00043: 43 0.287295 0.386939 2.00000000 :BAN00044: 44 0.290795 0.397219 2.00000000 :BAN00045: 45 0.346236 0.421772 1.91138313 :BAN00046: 46 0.346236 0.421772 1.87463496 :BAN00047: 47 0.375963 0.508241 0.11826919 :BAN00048: 48 0.376162 0.522651 0.09571272 :BAN00049: 49 0.467936 0.614797 0.00000000 :BAN00050: 50 0.467936 0.614797 0.00000000 :BAN00051: 51 0.659172 0.741001 0.00000000 :BAN00052: 52 0.676024 0.760329 0.00000000 :BAN00053: 53 0.716456 0.785716 0.00000000 Energy to separate low and high energystates: -0.11180 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89791 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49530 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.057940 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3939 6.4431 6.1857 0.0280 2.1284 4.3148 0.0000 1.3092 1.2556 1.1953 2.4255 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0905 -0.3912 6.0632 -3.4478 0.0734 -0.3787 0.0061 -0.6140 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3035 0.1660 0.3799 0.1993 6.1123 0.3297 0.0219 0.2465 :VZZ001: EFG INSIDE SPHERE 1 = 1.005014 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.789369 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.592110.0138 0.0103 0.5474 1.0448 0.0000 2.0029 2.0048 2.0027 4.0034 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0835 -0.3478 0.0108 -0.5215 9.9573 -2.1086 0.0003 -2.3590 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0874 0.1772 1.5813 0.2032 0.0565 0.3116 0.0101 0.3274 :VZZ002: EFG INSIDE SPHERE 2 = -4.369273 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892947 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0233 0.0321 0.0359 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5347 5.6114 -1.1420 0.0056 -0.9331 0.0009 -1.1968 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0966 0.0801 0.1783 0.1363 0.0089 0.0654 :VZZ003: EFG INSIDE SPHERE 3 = -0.022003 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346669 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3601 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3409 0.0405 -1.1522 0.0117 -1.2813 0.0048 -1.3074 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1426 5.3196 0.0078 0.0096 0.1444 0.0019 0.1045 :VZZ004: EFG INSIDE SPHERE 4 = 1.326967 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.941143324 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4383031329 = 26.1991840211 sum_i Sigma_oo(i)*n(i)/2= 82.0776546684 *n/2= 82.0661461922 :EORB -0.680280441918 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.386949813 Ry :2S 001: 2S -59.312454678 Ry :2PP001: 2P* -51.014549284 Ry :2P 001: 2P -50.097136340 Ry :3S 001: 3S -5.980643619 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 624.654 0.000 0.000 -624.654 :1S 002: 1S -860.211938119 Ry :2S 002: 2S -108.345110778 Ry :2PP002: 2P* -96.701559566 Ry :2P 002: 2P -94.014288901 Ry :3S 002: 3S -13.102525814 Ry :3PP002: 3P* -9.191502922 Ry :3P 002: 3P -8.822466705 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.754 0.000 0.000 97.754 :1S 003: 1S -289.310202261 Ry :2S 003: 2S -29.514275938 Ry :2PP003: 2P* -23.842918045 Ry :2P 003: 2P -23.571882653 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.776851733 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.984827 0.000000 14883.123192 14889.108019 :RTO002: 2 39.002293 0.000000 34991.548459 35030.550752 :RTO003: 3 61.133336 0.000000 6037.072322 6098.205658 :RTO004: 4 23.386608 0.000000 439.212967 462.599575 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8260773 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0570071 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7885097 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929472 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466687 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8300465 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0569842 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7882461 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8930000 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467464 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001498 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002293 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000962 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000659 :DIS : CHARGE DISTANCE ( 0.0002293 for atom 2 spin 1) 0.0001353 :BIG check (qbig,qrms,qtot) 0.764D-04 0.105D-03 0.135D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95607 DISTAN 0.0001506 :CHARG: CLM CHARGE TOTAL 4.31733 DISTAN 0.0000864 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.529D+01 :INFO : Number of Memory Steps 8 Skipping 41 :INFO : Reduction 0.7001 Expected 0.2079 Next 0.9959 All 0.1729 :INFO : Bounds 0.102D+00 0.200D+00 0.100D+00 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 5.294 RED 0.700 PRED 0.208 NEXT 0.996 :INFO : DMIXM and Projections 0.100D+00 0.996D+00 :DIRP : |BROYD|= 0.294D-03 |PRATT|= 0.295D-03 ANGLE= 7.0 DEGREES :DIRB : |BROYD|= 0.471D-03 |PRATT|= 0.468D-03 ANGLE= 11.2 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8300207 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0569851 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7882716 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929948 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467381 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.903986 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 178.166 0.000 0.000 178.166 partial forces :FOR003: 3.ATOM 3.634 0.000 0.000 -3.634 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 178.166 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.634 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 178.166000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.634000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE525:525. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39189E+00 :EFG001: EFG = 0.98217 *10**21 V / m**2 V20 TOT/SRF= 0.85058 -0.02321 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49108 0.00000 0.00000 -0.49108 0.00000 0.00000 0.00000 -0.49108 0.00000 0.00000 -0.49108 0.00000 0.00000 0.00000 0.98217 0.00000 0.00000 0.98217 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17756E+00 :EFG002: EFG = -4.34292 *10**21 V / m**2 V20 TOT/SRF= -3.76108 -0.01395 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.17146 0.00000 0.00000 2.17146 0.00000 0.00000 0.00000 2.17146 0.00000 0.00000 2.17146 0.00000 0.00000 0.00000 -4.34292 0.00000 0.00000 -4.34292 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10574E+00 :EFG003: EFG = -0.03049 *10**21 V / m**2 V20 TOT/SRF= -0.02641 -0.01054 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.01525 0.00000 0.00000 0.01525 0.00000 0.00000 0.00000 0.01525 0.00000 0.00000 0.01525 0.00000 0.00000 0.00000 -0.03049 0.00000 0.00000 -0.03049 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51476E+00 :EFG004: EFG = 1.30518 *10**21 V / m**2 V20 TOT/SRF= 1.13032 -0.01522 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65259 0.00000 0.00000 -0.65259 0.00000 0.00000 0.00000 -0.65259 0.00000 0.00000 -0.65259 0.00000 0.00000 0.00000 1.30518 0.00000 0.00000 1.30518 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 802.119 0.000 0.000 802.119 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 101.174 0.000 0.000 -101.174 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4150525E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4150525E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897665E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897665E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1311576E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1311576E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1106249E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1106249E-01 :DEN : DENSITY INTEGRALS = -7306.472448 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51947 0.20537 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28831 -0.51947 -0.76884 v5,v5c,v5x -0.51948 0.20537 -0.72485 :VZERY:v0,v0c,v0x -0.71390 0.00000 -0.71390 v5,v5c,v5x -0.71390 0.00000 -0.71390 :VZERX:v0,v0c,v0x 0.14900 0.74875 -0.59975 v5,v5c,v5x 0.14900 0.74875 -0.59975 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4945 E(BOTTOM)= -3.532 E(TOP)= -3.457 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5965 E(BOTTOM)= -2.924 E(TOP)= -2.269 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4924561 -3.4924561 -3.4860686 -3.4860686 -3.4832269 :EIG00006: -3.4818156 -2.5409661 -2.5382213 -2.1098667 -2.1097030 :EIG00011: -2.1088996 -2.1088992 -2.1085551 -2.1085551 -2.1084766 :EIG00016: -2.1084766 -2.1070937 -2.1070800 -1.3815853 -1.3251962 :EIG00021: -1.1453368 -1.1453368 -1.1413622 -1.1410246 -1.1410246 :EIG00026: -1.1162816 -0.4275461 -0.3424616 -0.0389447 -0.0389447 :EIG00031: -0.0334840 0.0036710 0.0702426 0.0702426 0.1099862 :EIG00036: 0.1561371 0.1948021 0.1948021 0.2370951 0.2821088 :EIG00041: 0.2821088 0.3489370 0.3752135 0.3972273 0.4213030 :EIG00046: 0.4213030 0.4432066 0.4998225 0.6148114 0.6148114 :EIG00051: 0.6699286 0.6776617 0.7188430 0.7199613 0.7797675 :EIG00056: 0.7979074 0.8171958 0.8670516 0.8670516 0.8750503 :EIG00061: 0.8781567 0.8781567 0.9237161 0.9288183 1.0158360 :EIG00066: 1.0245584 1.0245584 1.1678588 1.2416353 1.2549712 :EIG00071: 1.2549712 1.2792415 1.4457354 1.4483079 1.4510470 :EIG00076: 1.4510470 1.4625462 1.4625462 1.5029057 1.5631382 :EIG00081: 1.6046499 1.6795245 1.7254098 1.7284311 1.7284311 :EIG00086: 1.7948981 1.8117675 1.8117675 1.8267976 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180641 0.226798 2.00000000 :BAN00039: 39 0.205531 0.283303 2.00000000 :BAN00040: 40 0.226654 0.284236 2.00000000 :BAN00041: 41 0.261258 0.315670 2.00000000 :BAN00042: 42 0.283399 0.351448 2.00000000 :BAN00043: 43 0.287314 0.386957 2.00000000 :BAN00044: 44 0.290805 0.397235 2.00000000 :BAN00045: 45 0.346258 0.421793 1.91137248 :BAN00046: 46 0.346258 0.421793 1.87462656 :BAN00047: 47 0.375988 0.508255 0.11826942 :BAN00048: 48 0.376187 0.522664 0.09573154 :BAN00049: 49 0.467955 0.614811 0.00000000 :BAN00050: 50 0.467955 0.614811 0.00000000 :BAN00051: 51 0.659167 0.741001 0.00000000 :BAN00052: 52 0.676021 0.760324 0.00000000 :BAN00053: 53 0.716464 0.785710 0.00000000 Energy to separate low and high energystates: -0.11182 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89792 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49525 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.058183 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3939 6.4431 6.1859 0.0280 2.1284 4.3148 0.0000 1.3067 1.2583 1.1943 2.4266 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0905 -0.3912 6.0632 -3.4477 0.0734 -0.3787 0.0061 -0.6140 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3035 0.1661 0.3799 0.1993 6.1125 0.3298 0.0219 0.2463 :VZZ001: EFG INSIDE SPHERE 1 = 1.111429 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.789193 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591910.0138 0.0103 0.5474 1.0445 0.0000 2.0029 2.0048 2.0027 4.0034 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0835 -0.3478 0.0108 -0.5216 9.9573 -2.1086 0.0003 -2.3591 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0874 0.1769 1.5812 0.2031 0.0565 0.3118 0.0101 0.3274 :VZZ002: EFG INSIDE SPHERE 2 = -4.396277 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892936 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0359 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5347 5.6114 -1.1420 0.0056 -0.9331 0.0009 -1.1969 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0961 0.0966 0.0802 0.1783 0.1361 0.0089 0.0653 :VZZ003: EFG INSIDE SPHERE 3 = -0.022268 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346682 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3601 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3409 0.0405 -1.1522 0.0117 -1.2814 0.0048 -1.3074 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1423 5.3196 0.0078 0.0096 0.1443 0.0019 0.1045 :VZZ004: EFG INSIDE SPHERE 4 = 1.326461 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.941114500 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4163379985 = 26.195156132 sum_i Sigma_oo(i)*n(i)/2= 82.0524038924 *n/2= 82.0434217433 :EORB -0.680168824716 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.386916553 Ry :2S 001: 2S -59.312426110 Ry :2PP001: 2P* -51.014519965 Ry :2P 001: 2P -50.097107089 Ry :3S 001: 3S -5.980621406 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 624.195 0.000 0.000 -624.195 :1S 002: 1S -860.211894398 Ry :2S 002: 2S -108.345071055 Ry :2PP002: 2P* -96.701519212 Ry :2P 002: 2P -94.014248632 Ry :3S 002: 3S -13.102493052 Ry :3PP002: 3P* -9.191470299 Ry :3P 002: 3P -8.822434235 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.654 0.000 0.000 97.654 :1S 003: 1S -289.310236790 Ry :2S 003: 2S -29.514303898 Ry :2PP003: 2P* -23.842946747 Ry :2P 003: 2P -23.571911306 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.776880510 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.984763 0.000000 14883.122476 14889.107239 :RTO002: 2 39.001951 0.000000 34991.547553 35030.549504 :RTO003: 3 61.133364 0.000000 6037.072341 6098.205705 :RTO004: 4 23.386633 0.000000 439.212969 462.599602 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8259416 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0572497 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7883331 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929360 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466818 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8300207 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0569851 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7882716 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929948 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467381 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002513 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000849 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000862 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000488 :DIS : CHARGE DISTANCE ( 0.0002513 for atom 1 spin 1) 0.0001178 :BIG check (qbig,qrms,qtot) 0.838D-04 0.100D-03 0.118D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95614 DISTAN 0.0001211 :CHARG: CLM CHARGE TOTAL 4.31733 DISTAN 0.0002088 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.507D+01 :INFO : Number of Memory Steps 8 Skipping 42 :INFO : Reduction 1.8005 Expected 0.9959 Next 0.4171 All 1.9710 :INFO : Bounds 0.509D-01 0.200D+00 0.240D+00 0.509D-01 :DIRM : MEMORY 8/8 RESCALE 5.065 RED 1.800 PRED 0.996 NEXT 0.417 :INFO : DMIXM and Projections 0.509D-01 0.417D+00 :DIRP : |BROYD|= 0.931D-04 |PRATT|= 0.115D-03 ANGLE= 88.9 DEGREES :DIRB : |BROYD|= 0.276D-03 |PRATT|= 0.460D-03 ANGLE= 41.0 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8300324 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0569846 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7882630 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929963 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467398 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.904541 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 177.924 0.000 0.000 177.924 partial forces :FOR003: 3.ATOM 3.520 0.000 0.000 -3.520 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 177.924 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.520 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 177.924000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.520000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE526:526. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39189E+00 :EFG001: EFG = 0.98410 *10**21 V / m**2 V20 TOT/SRF= 0.85225 -0.02320 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49205 0.00000 0.00000 -0.49205 0.00000 0.00000 0.00000 -0.49205 0.00000 0.00000 -0.49205 0.00000 0.00000 0.00000 0.98410 0.00000 0.00000 0.98410 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17756E+00 :EFG002: EFG = -4.34273 *10**21 V / m**2 V20 TOT/SRF= -3.76091 -0.01396 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.17136 0.00000 0.00000 2.17136 0.00000 0.00000 0.00000 2.17136 0.00000 0.00000 2.17136 0.00000 0.00000 0.00000 -4.34273 0.00000 0.00000 -4.34273 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10574E+00 :EFG003: EFG = -0.03042 *10**21 V / m**2 V20 TOT/SRF= -0.02634 -0.01054 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.01521 0.00000 0.00000 0.01521 0.00000 0.00000 0.00000 0.01521 0.00000 0.00000 0.01521 0.00000 0.00000 0.00000 -0.03042 0.00000 0.00000 -0.03042 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51476E+00 :EFG004: EFG = 1.30516 *10**21 V / m**2 V20 TOT/SRF= 1.13030 -0.01522 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65258 0.00000 0.00000 -0.65258 0.00000 0.00000 0.00000 -0.65258 0.00000 0.00000 -0.65258 0.00000 0.00000 0.00000 1.30516 0.00000 0.00000 1.30516 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 802.240 0.000 0.000 802.240 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 101.218 0.000 0.000 -101.218 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4150549E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4150549E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897914E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897914E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1311557E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1311557E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1106253E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1106253E-01 :DEN : DENSITY INTEGRALS = -7306.471860 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51947 0.20537 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28831 -0.51947 -0.76884 v5,v5c,v5x -0.51947 0.20537 -0.72485 :VZERY:v0,v0c,v0x -0.71390 0.00000 -0.71390 v5,v5c,v5x -0.71390 0.00000 -0.71390 :VZERX:v0,v0c,v0x 0.14900 0.74875 -0.59975 v5,v5c,v5x 0.14900 0.74875 -0.59975 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4945 E(BOTTOM)= -3.532 E(TOP)= -3.457 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5965 E(BOTTOM)= -2.924 E(TOP)= -2.269 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4924583 -3.4924583 -3.4860708 -3.4860708 -3.4832375 :EIG00006: -3.4818262 -2.5409628 -2.5382181 -2.1098751 -2.1097115 :EIG00011: -2.1089080 -2.1089076 -2.1085633 -2.1085633 -2.1084848 :EIG00016: -2.1084848 -2.1071019 -2.1070882 -1.3815812 -1.3251919 :EIG00021: -1.1453337 -1.1453337 -1.1413591 -1.1410215 -1.1410215 :EIG00026: -1.1162783 -0.4275495 -0.3424653 -0.0389406 -0.0389406 :EIG00031: -0.0334808 0.0036749 0.0702469 0.0702469 0.1099836 :EIG00036: 0.1561364 0.1947972 0.1947972 0.2370940 0.2821044 :EIG00041: 0.2821044 0.3489295 0.3752076 0.3972264 0.4212984 :EIG00046: 0.4212984 0.4432053 0.4998218 0.6148074 0.6148074 :EIG00051: 0.6699278 0.6776613 0.7188423 0.7199610 0.7797699 :EIG00056: 0.7979093 0.8171980 0.8670533 0.8670533 0.8750509 :EIG00061: 0.8781583 0.8781583 0.9237169 0.9288160 1.0158350 :EIG00066: 1.0245579 1.0245579 1.1678593 1.2416337 1.2549708 :EIG00071: 1.2549708 1.2792433 1.4457331 1.4483055 1.4510462 :EIG00076: 1.4510462 1.4625463 1.4625463 1.5029054 1.5631371 :EIG00081: 1.6046506 1.6795239 1.7254101 1.7284309 1.7284309 :EIG00086: 1.7949012 1.8117668 1.8117668 1.8267963 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180638 0.226795 2.00000000 :BAN00039: 39 0.205526 0.283299 2.00000000 :BAN00040: 40 0.226650 0.284231 2.00000000 :BAN00041: 41 0.261254 0.315667 2.00000000 :BAN00042: 42 0.283396 0.351441 2.00000000 :BAN00043: 43 0.287311 0.386951 2.00000000 :BAN00044: 44 0.290804 0.397234 2.00000000 :BAN00045: 45 0.346253 0.421788 1.91137739 :BAN00046: 46 0.346253 0.421788 1.87462680 :BAN00047: 47 0.375982 0.508252 0.11827123 :BAN00048: 48 0.376180 0.522661 0.09572459 :BAN00049: 49 0.467951 0.614807 0.00000000 :BAN00050: 50 0.467951 0.614807 0.00000000 :BAN00051: 51 0.659167 0.741001 0.00000000 :BAN00052: 52 0.676021 0.760325 0.00000000 :BAN00053: 53 0.716463 0.785711 0.00000000 Energy to separate low and high energystates: -0.11182 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89792 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49524 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.058204 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3939 6.4431 6.1859 0.0280 2.1284 4.3148 0.0000 1.3067 1.2582 1.1943 2.4267 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0905 -0.3912 6.0632 -3.4477 0.0734 -0.3787 0.0061 -0.6140 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3035 0.1661 0.3799 0.1992 6.1125 0.3298 0.0219 0.2463 :VZZ001: EFG INSIDE SPHERE 1 = 1.108870 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.789196 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591910.0138 0.0103 0.5474 1.0445 0.0000 2.0029 2.0048 2.0027 4.0034 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0835 -0.3478 0.0108 -0.5216 9.9573 -2.1086 0.0003 -2.3591 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0874 0.1769 1.5812 0.2031 0.0565 0.3118 0.0101 0.3274 :VZZ002: EFG INSIDE SPHERE 2 = -4.396107 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892932 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0359 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5347 5.6114 -1.1420 0.0056 -0.9331 0.0009 -1.1969 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0961 0.0966 0.0802 0.1783 0.1361 0.0089 0.0653 :VZZ003: EFG INSIDE SPHERE 3 = -0.022267 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346678 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3601 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3409 0.0405 -1.1522 0.0117 -1.2814 0.0048 -1.3074 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1423 5.3196 0.0078 0.0096 0.1443 0.0019 0.1045 :VZZ004: EFG INSIDE SPHERE 4 = 1.326519 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.941326975 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4163379985 = 26.195156132 sum_i Sigma_oo(i)*n(i)/2= 82.0524038924 *n/2= 82.0434217433 :EORB -0.680168824716 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.386923113 Ry :2S 001: 2S -59.312432932 Ry :2PP001: 2P* -51.014526800 Ry :2P 001: 2P -50.097113922 Ry :3S 001: 3S -5.980626588 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 624.283 0.000 0.000 -624.283 :1S 002: 1S -860.211906171 Ry :2S 002: 2S -108.345081646 Ry :2PP002: 2P* -96.701529990 Ry :2P 002: 2P -94.014259384 Ry :3S 002: 3S -13.102501663 Ry :3PP002: 3P* -9.191478874 Ry :3P 002: 3P -8.822442766 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.677 0.000 0.000 97.677 :1S 003: 1S -289.310230296 Ry :2S 003: 2S -29.514298690 Ry :2PP003: 2P* -23.842941393 Ry :2P 003: 2P -23.571905961 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.776875409 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.984762 0.000000 14883.122590 14889.107352 :RTO002: 2 39.002054 0.000000 34991.547717 35030.549771 :RTO003: 3 61.133340 0.000000 6037.072333 6098.205673 :RTO004: 4 23.386624 0.000000 439.212969 462.599593 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8259076 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0572707 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7883366 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929319 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466784 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8300324 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0569846 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7882630 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929963 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467398 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002579 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000913 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000899 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000524 :DIS : CHARGE DISTANCE ( 0.0002579 for atom 1 spin 1) 0.0001229 :BIG check (qbig,qrms,qtot) 0.860D-04 0.103D-03 0.123D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95613 DISTAN 0.0001212 :CHARG: CLM CHARGE TOTAL 4.31733 DISTAN 0.0002028 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.485D+01 :INFO : Number of Memory Steps 8 Skipping 43 :INFO : Reduction 0.9859 Expected 0.4171 Next 0.2997 All 0.9729 :INFO : Bounds 0.524D-01 0.200D+00 0.334D+00 0.524D-01 :DIRM : MEMORY 8/8 RESCALE 4.852 RED 0.986 PRED 0.417 NEXT 0.300 :INFO : DMIXM and Projections 0.524D-01 0.300D+00 :DIRP : |BROYD|= 0.116D-02 |PRATT|= 0.113D-03 ANGLE= 85.4 DEGREES :DIRB : |BROYD|= 0.328D-02 |PRATT|= 0.459D-03 ANGLE= 136.9 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8299654 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0569441 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7883734 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929833 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467165 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.904546 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 177.957 0.000 0.000 177.957 partial forces :FOR003: 3.ATOM 3.541 0.000 0.000 -3.541 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 177.957 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.541 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 177.957000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.541000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE527:527. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39189E+00 :EFG001: EFG = 0.95689 *10**21 V / m**2 V20 TOT/SRF= 0.82870 -0.02335 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.47845 0.00000 0.00000 -0.47845 0.00000 0.00000 0.00000 -0.47845 0.00000 0.00000 -0.47845 0.00000 0.00000 0.00000 0.95689 0.00000 0.00000 0.95689 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17759E+00 :EFG002: EFG = -4.34603 *10**21 V / m**2 V20 TOT/SRF= -3.76377 -0.01387 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.17301 0.00000 0.00000 2.17301 0.00000 0.00000 0.00000 2.17301 0.00000 0.00000 2.17301 0.00000 0.00000 0.00000 -4.34603 0.00000 0.00000 -4.34603 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10572E+00 :EFG003: EFG = -0.03175 *10**21 V / m**2 V20 TOT/SRF= -0.02750 -0.01054 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.01588 0.00000 0.00000 0.01588 0.00000 0.00000 0.00000 0.01588 0.00000 0.00000 0.01588 0.00000 0.00000 0.00000 -0.03175 0.00000 0.00000 -0.03175 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51473E+00 :EFG004: EFG = 1.30577 *10**21 V / m**2 V20 TOT/SRF= 1.13083 -0.01525 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65289 0.00000 0.00000 -0.65289 0.00000 0.00000 0.00000 -0.65289 0.00000 0.00000 -0.65289 0.00000 0.00000 0.00000 1.30577 0.00000 0.00000 1.30577 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 800.687 0.000 0.000 800.687 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.720 0.000 0.000 -100.720 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4149883E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4149883E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3894593E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3894593E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1311888E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1311888E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1106174E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1106174E-01 :DEN : DENSITY INTEGRALS = -7306.476544 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51952 0.20533 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28835 -0.51952 -0.76883 v5,v5c,v5x -0.51952 0.20533 -0.72484 :VZERY:v0,v0c,v0x -0.71390 0.00000 -0.71390 v5,v5c,v5x -0.71390 0.00000 -0.71390 :VZERX:v0,v0c,v0x 0.14899 0.74874 -0.59975 v5,v5c,v5x 0.14899 0.74874 -0.59975 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4945 E(BOTTOM)= -3.532 E(TOP)= -3.457 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5965 E(BOTTOM)= -2.924 E(TOP)= -2.269 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4924953 -3.4924953 -3.4861079 -3.4861079 -3.4831528 :EIG00006: -3.4817414 -2.5409924 -2.5382475 -2.1097723 -2.1096086 :EIG00011: -2.1088053 -2.1088049 -2.1084639 -2.1084639 -2.1083854 :EIG00016: -2.1083854 -2.1070032 -2.1069895 -1.3816246 -1.3252380 :EIG00021: -1.1453611 -1.1453611 -1.1413876 -1.1410488 -1.1410488 :EIG00026: -1.1163090 -0.4275145 -0.3424238 -0.0389841 -0.0389841 :EIG00031: -0.0335156 0.0036345 0.0702016 0.0702016 0.1100011 :EIG00036: 0.1561161 0.1948299 0.1948299 0.2370537 0.2821373 :EIG00041: 0.2821373 0.3489856 0.3752518 0.3971764 0.4213236 :EIG00046: 0.4213236 0.4431582 0.4998237 0.6148401 0.6148401 :EIG00051: 0.6699364 0.6776670 0.7188303 0.7199709 0.7797498 :EIG00056: 0.7978928 0.8171799 0.8670361 0.8670361 0.8750473 :EIG00061: 0.8781454 0.8781454 0.9237073 0.9288335 1.0158490 :EIG00066: 1.0245580 1.0245580 1.1678483 1.2416479 1.2549728 :EIG00071: 1.2549728 1.2792238 1.4457502 1.4483337 1.4510488 :EIG00076: 1.4510488 1.4625453 1.4625453 1.5029086 1.5631455 :EIG00081: 1.6046423 1.6795339 1.7254038 1.7284338 1.7284338 :EIG00086: 1.7948696 1.8117726 1.8117726 1.8268095 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180662 0.226819 2.00000000 :BAN00039: 39 0.205556 0.283322 2.00000000 :BAN00040: 40 0.226665 0.284254 2.00000000 :BAN00041: 41 0.261273 0.315653 2.00000000 :BAN00042: 42 0.283395 0.351490 2.00000000 :BAN00043: 43 0.287325 0.386993 2.00000000 :BAN00044: 44 0.290811 0.397184 2.00000000 :BAN00045: 45 0.346284 0.421814 1.91129772 :BAN00046: 46 0.346284 0.421814 1.87466861 :BAN00047: 47 0.376012 0.508269 0.11824013 :BAN00048: 48 0.376210 0.522673 0.09579354 :BAN00049: 49 0.467954 0.614840 0.00000000 :BAN00050: 50 0.467954 0.614840 0.00000000 :BAN00051: 51 0.659172 0.741001 0.00000000 :BAN00052: 52 0.676026 0.760317 0.00000000 :BAN00053: 53 0.716478 0.785700 0.00000000 Energy to separate low and high energystates: -0.11186 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89793 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49525 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.058288 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3939 6.4431 6.1860 0.0280 2.1283 4.3148 0.0000 1.3065 1.2587 1.1945 2.4263 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0905 -0.3912 6.0632 -3.4477 0.0734 -0.3787 0.0061 -0.6140 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3035 0.1661 0.3799 0.1993 6.1126 0.3298 0.0219 0.2463 :VZZ001: EFG INSIDE SPHERE 1 = 1.145300 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.789056 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1708 1.591810.0138 0.0103 0.5474 1.0445 0.0000 2.0029 2.0048 2.0027 4.0034 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0835 -0.3477 0.0108 -0.5215 9.9573 -2.1085 0.0003 -2.3592 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0874 0.1769 1.5811 0.2031 0.0565 0.3118 0.0101 0.3274 :VZZ002: EFG INSIDE SPHERE 2 = -4.396738 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892954 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0359 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5347 5.6114 -1.1421 0.0056 -0.9331 0.0009 -1.1969 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0961 0.0966 0.0801 0.1783 0.1361 0.0089 0.0653 :VZZ003: EFG INSIDE SPHERE 3 = -0.022291 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346711 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3410 0.0405 -1.1522 0.0117 -1.2814 0.0048 -1.3074 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1423 5.3196 0.0077 0.0096 0.1443 0.0019 0.1045 :VZZ004: EFG INSIDE SPHERE 4 = 1.326040 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.939933261 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4163379985 = 26.195156132 sum_i Sigma_oo(i)*n(i)/2= 82.0524038924 *n/2= 82.0434217433 :EORB -0.680168824716 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.386897298 Ry :2S 001: 2S -59.312414717 Ry :2PP001: 2P* -51.014507182 Ry :2P 001: 2P -50.097094434 Ry :3S 001: 3S -5.980622788 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 623.139 0.000 0.000 -623.139 :1S 002: 1S -860.211764600 Ry :2S 002: 2S -108.344954430 Ry :2PP002: 2P* -96.701400552 Ry :2P 002: 2P -94.014130242 Ry :3S 002: 3S -13.102397241 Ry :3PP002: 3P* -9.191374902 Ry :3P 002: 3P -8.822339290 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.443 0.000 0.000 97.443 :1S 003: 1S -289.310305180 Ry :2S 003: 2S -29.514354965 Ry :2PP003: 2P* -23.842999767 Ry :2P 003: 2P -23.571964197 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.776928061 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.984884 0.000000 14883.120856 14889.105740 :RTO002: 2 39.000761 0.000000 34991.545211 35030.545972 :RTO003: 3 61.133561 0.000000 6037.072409 6098.205970 :RTO004: 4 23.386708 0.000000 439.212975 462.599683 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8259119 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0573546 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7881966 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929537 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467105 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8299654 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0569441 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7883734 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929833 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467165 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003150 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001774 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000519 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000241 :DIS : CHARGE DISTANCE ( 0.0003150 for atom 1 spin 1) 0.0001421 :BIG check (qbig,qrms,qtot) 0.105D-03 0.129D-03 0.142D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95629 DISTAN 0.0001429 :CHARG: CLM CHARGE TOTAL 4.31733 DISTAN 0.0002913 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.472D+01 :INFO : Number of Memory Steps 8 Skipping 44 :INFO : Reduction 1.3145 Expected 0.2997 Next 0.2055 All 1.4231 :INFO : Bounds 0.368D-01 0.200D+00 0.487D+00 0.368D-01 :DIRM : MEMORY 8/8 RESCALE 4.718 RED 1.315 PRED 0.300 NEXT 0.206 :INFO : DMIXM and Projections 0.368D-01 0.206D+00 :DIRP : |BROYD|= 0.317D-03 |PRATT|= 0.915D-04 ANGLE= 146.2 DEGREES :DIRB : |BROYD|= 0.142D-02 |PRATT|= 0.459D-03 ANGLE= 153.7 DEGREES MSEC1 MIXING SCHEME WITH 0.037 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8299407 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0569390 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7883900 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929829 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467177 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.904558 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 177.548 0.000 0.000 177.548 partial forces :FOR003: 3.ATOM 3.277 0.000 0.000 -3.277 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 177.548 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.277 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 177.548000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.277000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE528:528. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39187E+00 :EFG001: EFG = 0.94919 *10**21 V / m**2 V20 TOT/SRF= 0.82202 -0.02339 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.47459 0.00000 0.00000 -0.47459 0.00000 0.00000 0.00000 -0.47459 0.00000 0.00000 -0.47459 0.00000 0.00000 0.00000 0.94919 0.00000 0.00000 0.94919 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17759E+00 :EFG002: EFG = -4.34269 *10**21 V / m**2 V20 TOT/SRF= -3.76088 -0.01384 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.17135 0.00000 0.00000 2.17135 0.00000 0.00000 0.00000 2.17135 0.00000 0.00000 2.17135 0.00000 0.00000 0.00000 -4.34269 0.00000 0.00000 -4.34269 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10573E+00 :EFG003: EFG = -0.03151 *10**21 V / m**2 V20 TOT/SRF= -0.02729 -0.01053 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.01576 0.00000 0.00000 0.01576 0.00000 0.00000 0.00000 0.01576 0.00000 0.00000 0.01576 0.00000 0.00000 0.00000 -0.03151 0.00000 0.00000 -0.03151 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51474E+00 :EFG004: EFG = 1.30560 *10**21 V / m**2 V20 TOT/SRF= 1.13069 -0.01525 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65280 0.00000 0.00000 -0.65280 0.00000 0.00000 0.00000 -0.65280 0.00000 0.00000 -0.65280 0.00000 0.00000 0.00000 1.30560 0.00000 0.00000 1.30560 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 800.846 0.000 0.000 800.846 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.780 0.000 0.000 -100.780 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4149622E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4149622E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3893871E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3893871E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1311876E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1311876E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1106190E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1106190E-01 :DEN : DENSITY INTEGRALS = -7306.476712 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51955 0.20534 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28838 -0.51955 -0.76883 v5,v5c,v5x -0.51951 0.20534 -0.72485 :VZERY:v0,v0c,v0x -0.71390 0.00000 -0.71390 v5,v5c,v5x -0.71390 0.00000 -0.71390 :VZERX:v0,v0c,v0x 0.14899 0.74874 -0.59975 v5,v5c,v5x 0.14899 0.74874 -0.59975 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4945 E(BOTTOM)= -3.532 E(TOP)= -3.457 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5965 E(BOTTOM)= -2.924 E(TOP)= -2.269 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4925144 -3.4925144 -3.4861269 -3.4861269 -3.4831426 :EIG00006: -3.4817312 -2.5409840 -2.5382392 -2.1097690 -2.1096053 :EIG00011: -2.1088021 -2.1088016 -2.1084621 -2.1084621 -2.1083836 :EIG00016: -2.1083836 -2.1070018 -2.1069881 -1.3816117 -1.3252244 :EIG00021: -1.1453524 -1.1453524 -1.1413800 -1.1410401 -1.1410401 :EIG00026: -1.1163008 -0.4275219 -0.3424262 -0.0389710 -0.0389710 :EIG00031: -0.0335051 0.0036476 0.0702150 0.0702150 0.1099962 :EIG00036: 0.1561002 0.1948244 0.1948244 0.2370315 0.2821312 :EIG00041: 0.2821312 0.3489884 0.3752555 0.3971519 0.4213175 :EIG00046: 0.4213175 0.4431366 0.4998226 0.6148407 0.6148407 :EIG00051: 0.6699343 0.6776738 0.7188194 0.7199775 0.7797588 :EIG00056: 0.7978992 0.8171885 0.8670392 0.8670392 0.8750529 :EIG00061: 0.8781511 0.8781511 0.9237126 0.9288318 1.0158533 :EIG00066: 1.0245555 1.0245555 1.1678450 1.2416461 1.2549722 :EIG00071: 1.2549722 1.2792307 1.4457438 1.4483295 1.4510433 :EIG00076: 1.4510433 1.4625493 1.4625493 1.5029110 1.5631416 :EIG00081: 1.6046433 1.6795393 1.7253998 1.7284332 1.7284332 :EIG00086: 1.7948799 1.8117715 1.8117715 1.8268084 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180655 0.226814 2.00000000 :BAN00039: 39 0.205551 0.283317 2.00000000 :BAN00040: 40 0.226655 0.284249 2.00000000 :BAN00041: 41 0.261264 0.315637 2.00000000 :BAN00042: 42 0.283381 0.351491 2.00000000 :BAN00043: 43 0.287314 0.386996 2.00000000 :BAN00044: 44 0.290802 0.397159 2.00000000 :BAN00045: 45 0.346280 0.421807 1.91128069 :BAN00046: 46 0.346280 0.421807 1.87468497 :BAN00047: 47 0.376006 0.508266 0.11822805 :BAN00048: 48 0.376205 0.522668 0.09580629 :BAN00049: 49 0.467945 0.614841 0.00000000 :BAN00050: 50 0.467945 0.614841 0.00000000 :BAN00051: 51 0.659180 0.741001 0.00000000 :BAN00052: 52 0.676033 0.760319 0.00000000 :BAN00053: 53 0.716474 0.785702 0.00000000 Energy to separate low and high energystates: -0.11185 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89792 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49524 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.058350 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3940 6.4431 6.1861 0.0280 2.1283 4.3148 0.0000 1.3065 1.2588 1.1946 2.4262 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0905 -0.3912 6.0632 -3.4477 0.0734 -0.3787 0.0061 -0.6140 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3035 0.1661 0.3799 0.1993 6.1127 0.3298 0.0219 0.2463 :VZZ001: EFG INSIDE SPHERE 1 = 1.153834 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.789033 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1708 1.591810.0138 0.0103 0.5474 1.0444 0.0000 2.0029 2.0048 2.0027 4.0034 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0835 -0.3477 0.0108 -0.5215 9.9573 -2.1085 0.0003 -2.3592 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0874 0.1769 1.5810 0.2031 0.0565 0.3118 0.0101 0.3274 :VZZ002: EFG INSIDE SPHERE 2 = -4.396623 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892947 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0359 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5347 5.6114 -1.1421 0.0056 -0.9331 0.0009 -1.1969 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0961 0.0966 0.0801 0.1783 0.1361 0.0089 0.0653 :VZZ003: EFG INSIDE SPHERE 3 = -0.022175 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346703 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3601 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3409 0.0405 -1.1522 0.0117 -1.2814 0.0048 -1.3074 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1423 5.3196 0.0078 0.0096 0.1443 0.0019 0.1045 :VZZ004: EFG INSIDE SPHERE 4 = 1.326160 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.939878648 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4163379985 = 26.195156132 sum_i Sigma_oo(i)*n(i)/2= 82.0524038924 *n/2= 82.0434217433 :EORB -0.680168824716 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.386912306 Ry :2S 001: 2S -59.312423036 Ry :2PP001: 2P* -51.014516285 Ry :2P 001: 2P -50.097103469 Ry :3S 001: 3S -5.980631476 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 623.179 0.000 0.000 -623.179 :1S 002: 1S -860.211761406 Ry :2S 002: 2S -108.344952189 Ry :2PP002: 2P* -96.701398208 Ry :2P 002: 2P -94.014127913 Ry :3S 002: 3S -13.102394736 Ry :3PP002: 3P* -9.191372401 Ry :3P 002: 3P -8.822336785 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.468 0.000 0.000 97.468 :1S 003: 1S -289.310295354 Ry :2S 003: 2S -29.514345770 Ry :2PP003: 2P* -23.842990504 Ry :2P 003: 2P -23.571954938 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.776913289 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.984989 0.000000 14883.121010 14889.105999 :RTO002: 2 39.000726 0.000000 34991.545362 35030.546088 :RTO003: 3 61.133533 0.000000 6037.072419 6098.205951 :RTO004: 4 23.386694 0.000000 439.212974 462.599668 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8258626 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0574164 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7881736 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929469 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467032 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8299407 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0569390 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7883900 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929829 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467177 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003579 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002122 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000555 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000259 :DIS : CHARGE DISTANCE ( 0.0003579 for atom 1 spin 1) 0.0001629 :BIG check (qbig,qrms,qtot) 0.119D-03 0.149D-03 0.163D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95627 DISTAN 0.0001623 :CHARG: CLM CHARGE TOTAL 4.31733 DISTAN 0.0003294 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.459D+01 :INFO : Number of Memory Steps 8 Skipping 45 :INFO : Reduction 1.1331 Expected 0.2055 Next 0.1781 All 1.1309 :INFO : Bounds 0.325D-01 0.200D+00 0.561D+00 0.325D-01 :DIRM : MEMORY 8/8 RESCALE 4.593 RED 1.133 PRED 0.206 NEXT 0.178 :INFO : DMIXM and Projections 0.325D-01 0.178D+00 :DIRP : |BROYD|= 0.413D-03 |PRATT|= 0.894D-04 ANGLE= 29.6 DEGREES :DIRB : |BROYD|= 0.192D-02 |PRATT|= 0.458D-03 ANGLE= 24.8 DEGREES MSEC1 MIXING SCHEME WITH 0.033 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8299722 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0569454 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7883689 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929833 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467162 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.904572 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 177.667 0.000 0.000 177.667 partial forces :FOR003: 3.ATOM 3.312 0.000 0.000 -3.312 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 177.667 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.312 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 177.667000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.312000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE529:529. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39190E+00 :EFG001: EFG = 0.95960 *10**21 V / m**2 V20 TOT/SRF= 0.83104 -0.02333 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.47980 0.00000 0.00000 -0.47980 0.00000 0.00000 0.00000 -0.47980 0.00000 0.00000 -0.47980 0.00000 0.00000 0.00000 0.95960 0.00000 0.00000 0.95960 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17759E+00 :EFG002: EFG = -4.34742 *10**21 V / m**2 V20 TOT/SRF= -3.76498 -0.01388 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.17371 0.00000 0.00000 2.17371 0.00000 0.00000 0.00000 2.17371 0.00000 0.00000 2.17371 0.00000 0.00000 0.00000 -4.34742 0.00000 0.00000 -4.34742 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10572E+00 :EFG003: EFG = -0.03186 *10**21 V / m**2 V20 TOT/SRF= -0.02759 -0.01054 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.01593 0.00000 0.00000 0.01593 0.00000 0.00000 0.00000 0.01593 0.00000 0.00000 0.01593 0.00000 0.00000 0.00000 -0.03186 0.00000 0.00000 -0.03186 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51473E+00 :EFG004: EFG = 1.30583 *10**21 V / m**2 V20 TOT/SRF= 1.13088 -0.01525 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65291 0.00000 0.00000 -0.65291 0.00000 0.00000 0.00000 -0.65291 0.00000 0.00000 -0.65291 0.00000 0.00000 0.00000 1.30583 0.00000 0.00000 1.30583 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 800.646 0.000 0.000 800.646 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.706 0.000 0.000 -100.706 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4150005E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4150005E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3894826E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3894826E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1311896E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1311896E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1106167E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1106167E-01 :DEN : DENSITY INTEGRALS = -7306.476476 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51951 0.20532 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28834 -0.51951 -0.76883 v5,v5c,v5x -0.51952 0.20532 -0.72484 :VZERY:v0,v0c,v0x -0.71390 0.00000 -0.71390 v5,v5c,v5x -0.71390 0.00000 -0.71390 :VZERX:v0,v0c,v0x 0.14899 0.74874 -0.59975 v5,v5c,v5x 0.14899 0.74874 -0.59975 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4945 E(BOTTOM)= -3.532 E(TOP)= -3.457 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5965 E(BOTTOM)= -2.924 E(TOP)= -2.269 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4924900 -3.4924900 -3.4861025 -3.4861025 -3.4831575 :EIG00006: -3.4817461 -2.5409950 -2.5382501 -2.1097730 -2.1096093 :EIG00011: -2.1088060 -2.1088056 -2.1084640 -2.1084640 -2.1083855 :EIG00016: -2.1083855 -2.1070032 -2.1069894 -1.3816282 -1.3252417 :EIG00021: -1.1453637 -1.1453637 -1.1413899 -1.1410515 -1.1410515 :EIG00026: -1.1163115 -0.4275125 -0.3424231 -0.0389877 -0.0389877 :EIG00031: -0.0335185 0.0036309 0.0701979 0.0701979 0.1100023 :EIG00036: 0.1561209 0.1948310 0.1948310 0.2370601 0.2821386 :EIG00041: 0.2821386 0.3489836 0.3752498 0.3971837 0.4213248 :EIG00046: 0.4213248 0.4431645 0.4998241 0.6148395 0.6148395 :EIG00051: 0.6699369 0.6776647 0.7188334 0.7199688 0.7797472 :EIG00056: 0.7978909 0.8171774 0.8670352 0.8670352 0.8750457 :EIG00061: 0.8781437 0.8781437 0.9237058 0.9288336 1.0158474 :EIG00066: 1.0245587 1.0245587 1.1678494 1.2416485 1.2549730 :EIG00071: 1.2549730 1.2792218 1.4457519 1.4483348 1.4510503 :EIG00076: 1.4510503 1.4625442 1.4625442 1.5029077 1.5631465 :EIG00081: 1.6046420 1.6795321 1.7254048 1.7284339 1.7284339 :EIG00086: 1.7948667 1.8117730 1.8117730 1.8268094 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180664 0.226820 2.00000000 :BAN00039: 39 0.205558 0.283323 2.00000000 :BAN00040: 40 0.226668 0.284255 2.00000000 :BAN00041: 41 0.261276 0.315657 2.00000000 :BAN00042: 42 0.283399 0.351489 2.00000000 :BAN00043: 43 0.287328 0.386991 2.00000000 :BAN00044: 44 0.290813 0.397191 2.00000000 :BAN00045: 45 0.346284 0.421815 1.91130363 :BAN00046: 46 0.346284 0.421815 1.87466402 :BAN00047: 47 0.376012 0.508270 0.11824396 :BAN00048: 48 0.376210 0.522674 0.09578839 :BAN00049: 49 0.467956 0.614840 0.00000000 :BAN00050: 50 0.467956 0.614840 0.00000000 :BAN00051: 51 0.659170 0.741000 0.00000000 :BAN00052: 52 0.676024 0.760317 0.00000000 :BAN00053: 53 0.716479 0.785699 0.00000000 Energy to separate low and high energystates: -0.11186 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89793 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49525 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.058274 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3939 6.4431 6.1860 0.0280 2.1283 4.3148 0.0000 1.3065 1.2587 1.1945 2.4263 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0905 -0.3912 6.0632 -3.4477 0.0734 -0.3787 0.0061 -0.6140 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3035 0.1661 0.3799 0.1993 6.1126 0.3298 0.0219 0.2463 :VZZ001: EFG INSIDE SPHERE 1 = 1.142312 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.789062 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1708 1.591810.0138 0.0103 0.5474 1.0445 0.0000 2.0029 2.0048 2.0027 4.0034 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0835 -0.3477 0.0108 -0.5215 9.9573 -2.1085 0.0003 -2.3592 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0874 0.1769 1.5811 0.2031 0.0565 0.3118 0.0101 0.3274 :VZZ002: EFG INSIDE SPHERE 2 = -4.396707 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892956 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1839 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0359 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5347 5.6114 -1.1421 0.0056 -0.9331 0.0009 -1.1969 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0961 0.0966 0.0801 0.1783 0.1361 0.0089 0.0653 :VZZ003: EFG INSIDE SPHERE 3 = -0.022327 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346712 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3410 0.0405 -1.1522 0.0117 -1.2814 0.0048 -1.3074 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1423 5.3196 0.0077 0.0096 0.1443 0.0019 0.1045 :VZZ004: EFG INSIDE SPHERE 4 = 1.326013 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.939957715 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4163379985 = 26.195156132 sum_i Sigma_oo(i)*n(i)/2= 82.0524038924 *n/2= 82.0434217433 :EORB -0.680168824716 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.386893873 Ry :2S 001: 2S -59.312413301 Ry :2PP001: 2P* -51.014505531 Ry :2P 001: 2P -50.097092804 Ry :3S 001: 3S -5.980620998 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 623.130 0.000 0.000 -623.130 :1S 002: 1S -860.211764789 Ry :2S 002: 2S -108.344954449 Ry :2PP002: 2P* -96.701400583 Ry :2P 002: 2P -94.014130272 Ry :3S 002: 3S -13.102397566 Ry :3PP002: 3P* -9.191375230 Ry :3P 002: 3P -8.822339625 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.439 0.000 0.000 97.439 :1S 003: 1S -289.310308637 Ry :2S 003: 2S -29.514358034 Ry :2PP003: 2P* -23.843002879 Ry :2P 003: 2P -23.571967306 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.776932061 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.984854 0.000000 14883.120794 14889.105648 :RTO002: 2 39.000765 0.000000 34991.545134 35030.545899 :RTO003: 3 61.133570 0.000000 6037.072406 6098.205976 :RTO004: 4 23.386711 0.000000 439.212976 462.599687 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8259212 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0573411 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7882018 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929555 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467124 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8299722 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0569454 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7883689 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929833 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467162 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003052 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001688 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000507 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000238 :DIS : CHARGE DISTANCE ( 0.0003052 for atom 1 spin 1) 0.0001371 :BIG check (qbig,qrms,qtot) 0.102D-03 0.125D-03 0.137D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95629 DISTAN 0.0001364 :CHARG: CLM CHARGE TOTAL 4.31733 DISTAN 0.0002783 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.448D+01 :INFO : Number of Memory Steps 8 Skipping 46 :INFO : Reduction 0.8427 Expected 0.1781 Next 0.1715 All 0.8447 :INFO : Bounds 0.385D-01 0.200D+00 0.583D+00 0.385D-01 :DIRM : MEMORY 8/8 RESCALE 4.479 RED 0.843 PRED 0.178 NEXT 0.172 :INFO : DMIXM and Projections 0.385D-01 0.172D+00 :DIRP : |BROYD|= 0.115D-02 |PRATT|= 0.867D-04 ANGLE= 27.4 DEGREES :DIRB : |BROYD|= 0.558D-02 |PRATT|= 0.458D-03 ANGLE= 20.8 DEGREES MSEC1 MIXING SCHEME WITH 0.039 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8299376 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0569848 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7883484 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929788 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467192 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.904554 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 177.516 0.000 0.000 177.516 partial forces :FOR003: 3.ATOM 3.267 0.000 0.000 -3.267 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 177.516 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.267 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 177.516000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.267000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE530:530. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39193E+00 :EFG001: EFG = 0.99499 *10**21 V / m**2 V20 TOT/SRF= 0.86169 -0.02318 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49749 0.00000 0.00000 -0.49749 0.00000 0.00000 0.00000 -0.49749 0.00000 0.00000 -0.49749 0.00000 0.00000 0.00000 0.99499 0.00000 0.00000 0.99499 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17759E+00 :EFG002: EFG = -4.36922 *10**21 V / m**2 V20 TOT/SRF= -3.78385 -0.01401 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.18461 0.00000 0.00000 2.18461 0.00000 0.00000 0.00000 2.18461 0.00000 0.00000 2.18461 0.00000 0.00000 0.00000 -4.36922 0.00000 0.00000 -4.36922 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10570E+00 :EFG003: EFG = -0.03330 *10**21 V / m**2 V20 TOT/SRF= -0.02884 -0.01056 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.01665 0.00000 0.00000 0.01665 0.00000 0.00000 0.00000 0.01665 0.00000 0.00000 0.01665 0.00000 0.00000 0.00000 -0.03330 0.00000 0.00000 -0.03330 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51472E+00 :EFG004: EFG = 1.30593 *10**21 V / m**2 V20 TOT/SRF= 1.13096 -0.01525 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65296 0.00000 0.00000 -0.65296 0.00000 0.00000 0.00000 -0.65296 0.00000 0.00000 -0.65296 0.00000 0.00000 0.00000 1.30593 0.00000 0.00000 1.30593 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 800.793 0.000 0.000 800.793 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.811 0.000 0.000 -100.811 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4152609E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4152609E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897137E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897137E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1311996E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1311996E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1106061E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1106061E-01 :DEN : DENSITY INTEGRALS = -7306.476733 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51944 0.20532 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28824 -0.51944 -0.76881 v5,v5c,v5x -0.51953 0.20532 -0.72484 :VZERY:v0,v0c,v0x -0.71390 0.00000 -0.71390 v5,v5c,v5x -0.71390 0.00000 -0.71390 :VZERX:v0,v0c,v0x 0.14900 0.74874 -0.59975 v5,v5c,v5x 0.14900 0.74874 -0.59975 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4945 E(BOTTOM)= -3.532 E(TOP)= -3.457 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5965 E(BOTTOM)= -2.924 E(TOP)= -2.269 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4924179 -3.4924179 -3.4860304 -3.4860304 -3.4832224 :EIG00006: -3.4818111 -2.5410153 -2.5382705 -2.1097783 -2.1096146 :EIG00011: -2.1088111 -2.1088107 -2.1084606 -2.1084606 -2.1083821 :EIG00016: -2.1083821 -2.1069973 -2.1069835 -1.3816372 -1.3252498 :EIG00021: -1.1453840 -1.1453840 -1.1414086 -1.1410718 -1.1410718 :EIG00026: -1.1163292 -0.4275034 -0.3424236 -0.0389961 -0.0389961 :EIG00031: -0.0335235 0.0036216 0.0701898 0.0701898 0.1100101 :EIG00036: 0.1561723 0.1948319 0.1948319 0.2371348 0.2821420 :EIG00041: 0.2821420 0.3489498 0.3752239 0.3972743 0.4213289 :EIG00046: 0.4213289 0.4432457 0.4998329 0.6148300 0.6148300 :EIG00051: 0.6699369 0.6776426 0.7188644 0.7199463 0.7797299 :EIG00056: 0.7978769 0.8171590 0.8670281 0.8670281 0.8750351 :EIG00061: 0.8781288 0.8781288 0.9236988 0.9288254 1.0158255 :EIG00066: 1.0245660 1.0245660 1.1678627 1.2416561 1.2549767 :EIG00071: 1.2549767 1.2792144 1.4457606 1.4483314 1.4510579 :EIG00076: 1.4510579 1.4625384 1.4625384 1.5028989 1.5631494 :EIG00081: 1.6046417 1.6795141 1.7254070 1.7284297 1.7284297 :EIG00086: 1.7948588 1.8117764 1.8117764 1.8267959 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180673 0.226827 2.00000000 :BAN00039: 39 0.205560 0.283326 2.00000000 :BAN00040: 40 0.226688 0.284258 2.00000000 :BAN00041: 41 0.261293 0.315704 2.00000000 :BAN00042: 42 0.283431 0.351464 2.00000000 :BAN00043: 43 0.287343 0.386967 2.00000000 :BAN00044: 44 0.290836 0.397282 2.00000000 :BAN00045: 45 0.346279 0.421819 1.91139035 :BAN00046: 46 0.346279 0.421819 1.87461047 :BAN00047: 47 0.376013 0.508276 0.11828281 :BAN00048: 48 0.376211 0.522689 0.09571637 :BAN00049: 49 0.467981 0.614830 0.00000000 :BAN00050: 50 0.467981 0.614830 0.00000000 :BAN00051: 51 0.659148 0.740992 0.00000000 :BAN00052: 52 0.676002 0.760307 0.00000000 :BAN00053: 53 0.716478 0.785694 0.00000000 Energy to separate low and high energystates: -0.11187 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89795 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49528 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.058101 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3939 6.4431 6.1859 0.0280 2.1284 4.3148 0.0000 1.3068 1.2581 1.1943 2.4267 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0905 -0.3912 6.0632 -3.4477 0.0734 -0.3787 0.0061 -0.6140 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3035 0.1661 0.3799 0.1993 6.1125 0.3298 0.0219 0.2464 :VZZ001: EFG INSIDE SPHERE 1 = 1.101678 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.789123 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1708 1.591910.0138 0.0103 0.5474 1.0445 0.0000 2.0029 2.0048 2.0027 4.0034 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0835 -0.3477 0.0108 -0.5216 9.9573 -2.1085 0.0003 -2.3593 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0873 0.1769 1.5811 0.2031 0.0565 0.3118 0.0101 0.3274 :VZZ002: EFG INSIDE SPHERE 2 = -4.395496 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892976 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1839 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0359 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5347 5.6114 -1.1421 0.0056 -0.9331 0.0009 -1.1969 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0961 0.0966 0.0801 0.1783 0.1361 0.0089 0.0653 :VZZ003: EFG INSIDE SPHERE 3 = -0.022568 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346713 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3410 0.0405 -1.1521 0.0117 -1.2814 0.0048 -1.3074 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1423 5.3196 0.0077 0.0096 0.1443 0.0019 0.1045 :VZZ004: EFG INSIDE SPHERE 4 = 1.326061 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.939645383 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4163379985 = 26.195156132 sum_i Sigma_oo(i)*n(i)/2= 82.0524038924 *n/2= 82.0434217433 :EORB -0.680168824716 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.386875893 Ry :2S 001: 2S -59.312397084 Ry :2PP001: 2P* -51.014489161 Ry :2P 001: 2P -50.097076443 Ry :3S 001: 3S -5.980595313 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 623.318 0.000 0.000 -623.318 :1S 002: 1S -860.211756081 Ry :2S 002: 2S -108.344947043 Ry :2PP002: 2P* -96.701392882 Ry :2P 002: 2P -94.014122611 Ry :3S 002: 3S -13.102396607 Ry :3PP002: 3P* -9.191374388 Ry :3P 002: 3P -8.822338924 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.518 0.000 0.000 97.518 :1S 003: 1S -289.310342623 Ry :2S 003: 2S -29.514386490 Ry :2PP003: 2P* -23.843031958 Ry :2P 003: 2P -23.571996343 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.776939070 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.984636 0.000000 14883.120257 14889.104893 :RTO002: 2 39.000783 0.000000 34991.544138 35030.544921 :RTO003: 3 61.133688 0.000000 6037.072396 6098.206084 :RTO004: 4 23.386713 0.000000 439.212974 462.599687 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8261023 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0571680 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7882635 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929756 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467132 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8299376 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0569848 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7883484 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929788 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467192 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001750 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000958 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000381 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000218 :DIS : CHARGE DISTANCE ( 0.0001750 for atom 1 spin 1) 0.0000826 :BIG check (qbig,qrms,qtot) 0.583D-04 0.722D-04 0.826D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95637 DISTAN 0.0000670 :CHARG: CLM CHARGE TOTAL 4.31733 DISTAN 0.0001245 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.435D+01 :INFO : Number of Memory Steps 8 Skipping 47 :INFO : Reduction 0.4697 Expected 0.1715 Next 0.3068 All 0.4490 :INFO : Bounds 0.770D-01 0.200D+00 0.326D+00 0.770D-01 :DIRM : MEMORY 8/8 RESCALE 4.353 RED 0.470 PRED 0.172 NEXT 0.307 :INFO : DMIXM and Projections 0.770D-01 0.307D+00 :DIRP : |BROYD|= 0.129D-02 |PRATT|= 0.828D-04 ANGLE= 47.8 DEGREES :DIRB : |BROYD|= 0.658D-02 |PRATT|= 0.411D-03 ANGLE= 26.1 DEGREES MSEC1 MIXING SCHEME WITH 0.077 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8298924 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0570335 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7883229 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929749 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467225 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.904520 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 177.475 0.000 0.000 177.475 partial forces :FOR003: 3.ATOM 3.293 0.000 0.000 -3.293 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 177.475 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.293 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 177.475000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.293000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE531:531. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39197E+00 :EFG001: EFG = 1.03698 *10**21 V / m**2 V20 TOT/SRF= 0.89806 -0.02300 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51849 0.00000 0.00000 -0.51849 0.00000 0.00000 0.00000 -0.51849 0.00000 0.00000 -0.51849 0.00000 0.00000 0.00000 1.03698 0.00000 0.00000 1.03698 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17758E+00 :EFG002: EFG = -4.39659 *10**21 V / m**2 V20 TOT/SRF= -3.80756 -0.01416 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19830 0.00000 0.00000 2.19830 0.00000 0.00000 0.00000 2.19830 0.00000 0.00000 2.19830 0.00000 0.00000 0.00000 -4.39659 0.00000 0.00000 -4.39659 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10568E+00 :EFG003: EFG = -0.03516 *10**21 V / m**2 V20 TOT/SRF= -0.03045 -0.01058 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.01758 0.00000 0.00000 0.01758 0.00000 0.00000 0.00000 0.01758 0.00000 0.00000 0.01758 0.00000 0.00000 0.00000 -0.03516 0.00000 0.00000 -0.03516 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51471E+00 :EFG004: EFG = 1.30605 *10**21 V / m**2 V20 TOT/SRF= 1.13107 -0.01524 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65302 0.00000 0.00000 -0.65302 0.00000 0.00000 0.00000 -0.65302 0.00000 0.00000 -0.65302 0.00000 0.00000 0.00000 1.30605 0.00000 0.00000 1.30605 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 800.778 0.000 0.000 800.778 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.931 0.000 0.000 -100.931 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4155705E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4155705E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3899601E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3899601E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312159E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312159E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105920E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105920E-01 :DEN : DENSITY INTEGRALS = -7306.476462 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51934 0.20531 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28812 -0.51934 -0.76878 v5,v5c,v5x -0.51953 0.20531 -0.72484 :VZERY:v0,v0c,v0x -0.71390 0.00000 -0.71390 v5,v5c,v5x -0.71390 0.00000 -0.71390 :VZERX:v0,v0c,v0x 0.14900 0.74874 -0.59975 v5,v5c,v5x 0.14900 0.74874 -0.59975 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4945 E(BOTTOM)= -3.532 E(TOP)= -3.457 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5965 E(BOTTOM)= -2.924 E(TOP)= -2.269 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4923316 -3.4923316 -3.4859440 -3.4859440 -3.4832978 :EIG00006: -3.4818867 -2.5410383 -2.5382935 -2.1097928 -2.1096291 :EIG00011: -2.1088253 -2.1088249 -2.1084646 -2.1084646 -2.1083860 :EIG00016: -2.1083860 -2.1069982 -2.1069845 -1.3816472 -1.3252586 :EIG00021: -1.1454069 -1.1454069 -1.1414296 -1.1410949 -1.1410949 :EIG00026: -1.1163491 -0.4274936 -0.3424257 -0.0390053 -0.0390053 :EIG00031: -0.0335289 0.0036113 0.0701808 0.0701808 0.1100189 :EIG00036: 0.1562335 0.1948334 0.1948334 0.2372242 0.2821460 :EIG00041: 0.2821460 0.3489110 0.3751937 0.3973827 0.4213343 :EIG00046: 0.4213343 0.4433430 0.4998426 0.6148180 0.6148180 :EIG00051: 0.6699364 0.6776167 0.7189011 0.7199199 0.7797100 :EIG00056: 0.7978606 0.8171380 0.8670205 0.8670205 0.8750225 :EIG00061: 0.8781119 0.8781119 0.9236902 0.9288165 1.0158000 :EIG00066: 1.0245741 1.0245741 1.1678785 1.2416644 1.2549808 :EIG00071: 1.2549808 1.2792048 1.4457704 1.4483267 1.4510672 :EIG00076: 1.4510672 1.4625312 1.4625312 1.5028889 1.5631528 :EIG00081: 1.6046414 1.6794930 1.7254094 1.7284246 1.7284246 :EIG00086: 1.7948496 1.8117801 1.8117801 1.8267798 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180684 0.226834 2.00000000 :BAN00039: 39 0.205564 0.283330 2.00000000 :BAN00040: 40 0.226713 0.284262 2.00000000 :BAN00041: 41 0.261354 0.315761 2.00000000 :BAN00042: 42 0.283471 0.351435 2.00000000 :BAN00043: 43 0.287362 0.386940 2.00000000 :BAN00044: 44 0.290862 0.397390 2.00000000 :BAN00045: 45 0.346275 0.421824 1.91149135 :BAN00046: 46 0.346275 0.421824 1.87454647 :BAN00047: 47 0.376015 0.508283 0.11832945 :BAN00048: 48 0.376213 0.522707 0.09563273 :BAN00049: 49 0.468010 0.614818 0.00000000 :BAN00050: 50 0.468010 0.614818 0.00000000 :BAN00051: 51 0.659121 0.740983 0.00000000 :BAN00052: 52 0.675976 0.760297 0.00000000 :BAN00053: 53 0.716476 0.785688 0.00000000 Energy to separate low and high energystates: -0.11188 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89798 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49531 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.057881 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3939 6.4431 6.1857 0.0280 2.1284 4.3148 0.0000 1.3071 1.2575 1.1940 2.4271 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0905 -0.3912 6.0632 -3.4477 0.0734 -0.3787 0.0061 -0.6140 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3034 0.1661 0.3799 0.1993 6.1123 0.3298 0.0219 0.2464 :VZZ001: EFG INSIDE SPHERE 1 = 1.053649 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.789206 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1708 1.592010.0138 0.0103 0.5474 1.0446 0.0000 2.0029 2.0048 2.0027 4.0034 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0835 -0.3477 0.0108 -0.5217 9.9573 -2.1085 0.0003 -2.3593 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0873 0.1769 1.5812 0.2031 0.0565 0.3119 0.0101 0.3275 :VZZ002: EFG INSIDE SPHERE 2 = -4.394137 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.893000 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1839 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0359 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5348 5.6114 -1.1421 0.0056 -0.9330 0.0009 -1.1969 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0961 0.0966 0.0801 0.1783 0.1361 0.0089 0.0653 :VZZ003: EFG INSIDE SPHERE 3 = -0.022866 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346713 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3410 0.0405 -1.1521 0.0117 -1.2814 0.0048 -1.3074 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1423 5.3196 0.0077 0.0096 0.1443 0.0019 0.1045 :VZZ004: EFG INSIDE SPHERE 4 = 1.326132 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.939388232 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4163379985 = 26.195156132 sum_i Sigma_oo(i)*n(i)/2= 82.0524038924 *n/2= 82.0434217433 :EORB -0.680168824716 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.386859073 Ry :2S 001: 2S -59.312379849 Ry :2PP001: 2P* -51.014472067 Ry :2P 001: 2P -50.097059331 Ry :3S 001: 3S -5.980563799 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 623.405 0.000 0.000 -623.405 :1S 002: 1S -860.211762898 Ry :2S 002: 2S -108.344953560 Ry :2PP002: 2P* -96.701399448 Ry :2P 002: 2P -94.014129171 Ry :3S 002: 3S -13.102403992 Ry :3PP002: 3P* -9.191381831 Ry :3P 002: 3P -8.822346397 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.615 0.000 0.000 97.615 :1S 003: 1S -289.310381253 Ry :2S 003: 2S -29.514418721 Ry :2PP003: 2P* -23.843064903 Ry :2P 003: 2P -23.572029240 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.776944539 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.984360 0.000000 14883.119536 14889.103897 :RTO002: 2 39.000870 0.000000 34991.542993 35030.543863 :RTO003: 3 61.133820 0.000000 6037.072364 6098.206184 :RTO004: 4 23.386709 0.000000 439.212970 462.599679 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8263296 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0569478 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7883461 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929994 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467133 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8298924 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0570335 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7883229 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929749 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467225 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001091 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000705 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000327 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000170 :DIS : CHARGE DISTANCE ( 0.0001091 for atom 1 spin 1) 0.0000573 :BIG check (qbig,qrms,qtot) 0.364D-04 0.477D-04 0.573D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95646 DISTAN 0.0000671 :CHARG: CLM CHARGE TOTAL 4.31733 DISTAN 0.0000740 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.411D+01 :INFO : Number of Memory Steps 8 Skipping 48 :INFO : Reduction 0.8241 Expected 0.3068 Next 0.3163 All 0.6135 :INFO : Bounds 0.126D+00 0.200D+00 0.316D+00 0.126D+00 :DIRM : MEMORY 8/8 RESCALE 4.107 RED 0.824 PRED 0.307 NEXT 0.316 :INFO : DMIXM and Projections 0.126D+00 0.316D+00 :DIRP : |BROYD|= 0.316D-03 |PRATT|= 0.128D-03 ANGLE= 99.2 DEGREES :DIRB : |BROYD|= 0.170D-02 |PRATT|= 0.410D-03 ANGLE= 134.0 DEGREES MSEC1 MIXING SCHEME WITH 0.126 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8298771 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0570480 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7883149 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929776 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467210 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.904476 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 177.373 0.000 0.000 177.373 partial forces :FOR003: 3.ATOM 3.316 0.000 0.000 -3.316 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 177.373 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.316 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 177.373000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.316000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE532:532. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39198E+00 :EFG001: EFG = 1.04714 *10**21 V / m**2 V20 TOT/SRF= 0.90685 -0.02296 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.52357 0.00000 0.00000 -0.52357 0.00000 0.00000 0.00000 -0.52357 0.00000 0.00000 -0.52357 0.00000 0.00000 0.00000 1.04714 0.00000 0.00000 1.04714 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17758E+00 :EFG002: EFG = -4.40750 *10**21 V / m**2 V20 TOT/SRF= -3.81700 -0.01420 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20375 0.00000 0.00000 2.20375 0.00000 0.00000 0.00000 2.20375 0.00000 0.00000 2.20375 0.00000 0.00000 0.00000 -4.40750 0.00000 0.00000 -4.40750 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10568E+00 :EFG003: EFG = -0.03603 *10**21 V / m**2 V20 TOT/SRF= -0.03120 -0.01059 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.01801 0.00000 0.00000 0.01801 0.00000 0.00000 0.00000 0.01801 0.00000 0.00000 0.01801 0.00000 0.00000 0.00000 -0.03603 0.00000 0.00000 -0.03603 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51470E+00 :EFG004: EFG = 1.30617 *10**21 V / m**2 V20 TOT/SRF= 1.13117 -0.01525 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65308 0.00000 0.00000 -0.65308 0.00000 0.00000 0.00000 -0.65308 0.00000 0.00000 -0.65308 0.00000 0.00000 0.00000 1.30617 0.00000 0.00000 1.30617 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 800.226 0.000 0.000 800.226 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.911 0.000 0.000 -100.911 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4156482E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4156482E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3899534E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3899534E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312323E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312323E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105845E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105845E-01 :DEN : DENSITY INTEGRALS = -7306.475126 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51931 0.20530 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28808 -0.51931 -0.76877 v5,v5c,v5x -0.51954 0.20530 -0.72484 :VZERY:v0,v0c,v0x -0.71390 0.00000 -0.71390 v5,v5c,v5x -0.71390 0.00000 -0.71390 :VZERX:v0,v0c,v0x 0.14900 0.74874 -0.59975 v5,v5c,v5x 0.14900 0.74874 -0.59975 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4945 E(BOTTOM)= -3.532 E(TOP)= -3.457 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5965 E(BOTTOM)= -2.924 E(TOP)= -2.269 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4923089 -3.4923089 -3.4859213 -3.4859213 -3.4833124 :EIG00006: -3.4819013 -2.5410429 -2.5382981 -2.1098118 -2.1096482 :EIG00011: -2.1088443 -2.1088439 -2.1084806 -2.1084806 -2.1084021 :EIG00016: -2.1084021 -2.1070134 -2.1069996 -1.3816525 -1.3252640 :EIG00021: -1.1454118 -1.1454118 -1.1414338 -1.1410998 -1.1410998 :EIG00026: -1.1163535 -0.4274906 -0.3424275 -0.0390108 -0.0390108 :EIG00031: -0.0335328 0.0036059 0.0701754 0.0701754 0.1100211 :EIG00036: 0.1562501 0.1948365 0.1948365 0.2372486 0.2821488 :EIG00041: 0.2821488 0.3489053 0.3751878 0.3974114 0.4213383 :EIG00046: 0.4213383 0.4433686 0.4998434 0.6148144 0.6148144 :EIG00051: 0.6699359 0.6776106 0.7189110 0.7199138 0.7797048 :EIG00056: 0.7978561 0.8171327 0.8670195 0.8670195 0.8750180 :EIG00061: 0.8781084 0.8781084 0.9236860 0.9288173 1.0157955 :EIG00066: 1.0245750 1.0245750 1.1678824 1.2416653 1.2549814 :EIG00071: 1.2549814 1.2791985 1.4457732 1.4483263 1.4510710 :EIG00076: 1.4510710 1.4625277 1.4625277 1.5028874 1.5631545 :EIG00081: 1.6046411 1.6794882 1.7254102 1.7284236 1.7284236 :EIG00086: 1.7948449 1.8117803 1.8117803 1.8267766 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180688 0.226836 2.00000000 :BAN00039: 39 0.205567 0.283333 2.00000000 :BAN00040: 40 0.226721 0.284266 2.00000000 :BAN00041: 41 0.261375 0.315777 2.00000000 :BAN00042: 42 0.283484 0.351432 2.00000000 :BAN00043: 43 0.287371 0.386934 2.00000000 :BAN00044: 44 0.290868 0.397419 2.00000000 :BAN00045: 45 0.346277 0.421828 1.91151152 :BAN00046: 46 0.346277 0.421828 1.87452411 :BAN00047: 47 0.376019 0.508285 0.11833875 :BAN00048: 48 0.376218 0.522711 0.09561430 :BAN00049: 49 0.468020 0.614814 0.00000000 :BAN00050: 50 0.468020 0.614814 0.00000000 :BAN00051: 51 0.659115 0.740982 0.00000000 :BAN00052: 52 0.675970 0.760294 0.00000000 :BAN00053: 53 0.716477 0.785686 0.00000000 Energy to separate low and high energystates: -0.11189 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89799 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49532 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.057797 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3939 6.4431 6.1856 0.0280 2.1284 4.3148 0.0000 1.3071 1.2574 1.1939 2.4272 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0905 -0.3912 6.0632 -3.4477 0.0734 -0.3787 0.0061 -0.6140 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3034 0.1661 0.3799 0.1993 6.1122 0.3298 0.0219 0.2464 :VZZ001: EFG INSIDE SPHERE 1 = 1.042611 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.789244 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1708 1.592010.0138 0.0103 0.5474 1.0446 0.0000 2.0029 2.0048 2.0027 4.0034 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0835 -0.3477 0.0108 -0.5217 9.9573 -2.1085 0.0003 -2.3594 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0873 0.1769 1.5813 0.2031 0.0565 0.3119 0.0101 0.3275 :VZZ002: EFG INSIDE SPHERE 2 = -4.394040 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.893006 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1839 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0359 0.0926 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5348 5.6114 -1.1421 0.0056 -0.9330 0.0009 -1.1969 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0961 0.0966 0.0801 0.1783 0.1362 0.0089 0.0653 :VZZ003: EFG INSIDE SPHERE 3 = -0.022980 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346715 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3410 0.0405 -1.1521 0.0117 -1.2814 0.0048 -1.3074 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1423 5.3196 0.0077 0.0096 0.1443 0.0019 0.1045 :VZZ004: EFG INSIDE SPHERE 4 = 1.326134 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.939591281 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4163379985 = 26.195156132 sum_i Sigma_oo(i)*n(i)/2= 82.0524038924 *n/2= 82.0434217433 :EORB -0.680168824716 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.386865143 Ry :2S 001: 2S -59.312381266 Ry :2PP001: 2P* -51.014474115 Ry :2P 001: 2P -50.097061321 Ry :3S 001: 3S -5.980554023 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 623.049 0.000 0.000 -623.049 :1S 002: 1S -860.211798904 Ry :2S 002: 2S -108.344985788 Ry :2PP002: 2P* -96.701432508 Ry :2P 002: 2P -94.014162120 Ry :3S 002: 3S -13.102422094 Ry :3PP002: 3P* -9.191399776 Ry :3P 002: 3P -8.822364051 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.632 0.000 0.000 97.632 :1S 003: 1S -289.310389541 Ry :2S 003: 2S -29.514425452 Ry :2PP003: 2P* -23.843071793 Ry :2P 003: 2P -23.572036117 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.776945315 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.984243 0.000000 14883.119094 14889.103337 :RTO002: 2 39.001003 0.000000 34991.542661 35030.543664 :RTO003: 3 61.133838 0.000000 6037.072304 6098.206143 :RTO004: 4 23.386703 0.000000 439.212965 462.599668 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8264065 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0568635 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7883844 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8930054 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467149 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8298771 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0570480 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7883149 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929776 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467210 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001392 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000795 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000264 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000090 :DIS : CHARGE DISTANCE ( 0.0001392 for atom 1 spin 1) 0.0000635 :BIG check (qbig,qrms,qtot) 0.464D-04 0.575D-04 0.635D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95650 DISTAN 0.0000771 :CHARG: CLM CHARGE TOTAL 4.31733 DISTAN 0.0001159 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.397D+01 :INFO : Number of Memory Steps 8 Skipping 49 :INFO : Reduction 1.3741 Expected 0.3163 Next 0.1386 All 1.5338 :INFO : Bounds 0.819D-01 0.200D+00 0.722D+00 0.819D-01 :DIRM : MEMORY 8/8 RESCALE 3.970 RED 1.374 PRED 0.316 NEXT 0.139 :INFO : DMIXM and Projections 0.819D-01 0.139D+00 :DIRP : |BROYD|= 0.692D-03 |PRATT|= 0.924D-04 ANGLE= 10.4 DEGREES :DIRB : |BROYD|= 0.312D-02 |PRATT|= 0.408D-03 ANGLE= 17.8 DEGREES MSEC1 MIXING SCHEME WITH 0.082 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8298838 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0570228 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7883365 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929833 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467155 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.904458 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 177.177 0.000 0.000 177.177 partial forces :FOR003: 3.ATOM 3.279 0.000 0.000 -3.279 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 177.177 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.279 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 177.177000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.279000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE533:533. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39197E+00 :EFG001: EFG = 1.02720 *10**21 V / m**2 V20 TOT/SRF= 0.88958 -0.02305 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51360 0.00000 0.00000 -0.51360 0.00000 0.00000 0.00000 -0.51360 0.00000 0.00000 -0.51360 0.00000 0.00000 0.00000 1.02720 0.00000 0.00000 1.02720 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17758E+00 :EFG002: EFG = -4.40188 *10**21 V / m**2 V20 TOT/SRF= -3.81214 -0.01413 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20094 0.00000 0.00000 2.20094 0.00000 0.00000 0.00000 2.20094 0.00000 0.00000 2.20094 0.00000 0.00000 0.00000 -4.40188 0.00000 0.00000 -4.40188 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10569E+00 :EFG003: EFG = -0.03592 *10**21 V / m**2 V20 TOT/SRF= -0.03110 -0.01058 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.01796 0.00000 0.00000 0.01796 0.00000 0.00000 0.00000 0.01796 0.00000 0.00000 0.01796 0.00000 0.00000 0.00000 -0.03592 0.00000 0.00000 -0.03592 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51470E+00 :EFG004: EFG = 1.30624 *10**21 V / m**2 V20 TOT/SRF= 1.13124 -0.01526 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65312 0.00000 0.00000 -0.65312 0.00000 0.00000 0.00000 -0.65312 0.00000 0.00000 -0.65312 0.00000 0.00000 0.00000 1.30624 0.00000 0.00000 1.30624 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 799.511 0.000 0.000 799.511 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.805 0.000 0.000 -100.805 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4155150E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4155150E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897218E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897218E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312448E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312448E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105841E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105841E-01 :DEN : DENSITY INTEGRALS = -7306.473803 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51936 0.20530 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28814 -0.51936 -0.76878 v5,v5c,v5x -0.51954 0.20530 -0.72484 :VZERY:v0,v0c,v0x -0.71390 0.00000 -0.71390 v5,v5c,v5x -0.71390 0.00000 -0.71390 :VZERX:v0,v0c,v0x 0.14899 0.74874 -0.59975 v5,v5c,v5x 0.14899 0.74874 -0.59975 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4945 E(BOTTOM)= -3.532 E(TOP)= -3.457 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5965 E(BOTTOM)= -2.924 E(TOP)= -2.269 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4923562 -3.4923562 -3.4859687 -3.4859687 -3.4832786 :EIG00006: -3.4818674 -2.5410307 -2.5382858 -2.1098163 -2.1096526 :EIG00011: -2.1088488 -2.1088484 -2.1084891 -2.1084891 -2.1084105 :EIG00016: -2.1084105 -2.1070229 -2.1070091 -1.3816493 -1.3252616 :EIG00021: -1.1453997 -1.1453997 -1.1414227 -1.1410876 -1.1410876 :EIG00026: -1.1163432 -0.4274947 -0.3424270 -0.0390082 -0.0390082 :EIG00031: -0.0335315 0.0036095 0.0701778 0.0701778 0.1100153 :EIG00036: 0.1562192 0.1948353 0.1948353 0.2372018 0.2821464 :EIG00041: 0.2821464 0.3489231 0.3752004 0.3973548 0.4213342 :EIG00046: 0.4213342 0.4433167 0.4998368 0.6148177 0.6148177 :EIG00051: 0.6699354 0.6776231 0.7188913 0.7199275 0.7797148 :EIG00056: 0.7978634 0.8171436 0.8670240 0.8670240 0.8750233 :EIG00061: 0.8781175 0.8781175 0.9236880 0.9288231 1.0158092 :EIG00066: 1.0245693 1.0245693 1.1678740 1.2416605 1.2549792 :EIG00071: 1.2549792 1.2791991 1.4457673 1.4483288 1.4510664 :EIG00076: 1.4510664 1.4625297 1.4625297 1.5028932 1.5631527 :EIG00081: 1.6046409 1.6794991 1.7254072 1.7284255 1.7284255 :EIG00086: 1.7948479 1.8117777 1.8117777 1.8267830 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180684 0.226832 2.00000000 :BAN00039: 39 0.205565 0.283329 2.00000000 :BAN00040: 40 0.226708 0.284262 2.00000000 :BAN00041: 41 0.261335 0.315747 2.00000000 :BAN00042: 42 0.283463 0.351444 2.00000000 :BAN00043: 43 0.287361 0.386945 2.00000000 :BAN00044: 44 0.290855 0.397362 2.00000000 :BAN00045: 45 0.346277 0.421824 1.91146375 :BAN00046: 46 0.346277 0.421824 1.87456061 :BAN00047: 47 0.376016 0.508279 0.11831872 :BAN00048: 48 0.376214 0.522700 0.09565692 :BAN00049: 49 0.468002 0.614818 0.00000000 :BAN00050: 50 0.468002 0.614818 0.00000000 :BAN00051: 51 0.659128 0.740985 0.00000000 :BAN00052: 52 0.675982 0.760299 0.00000000 :BAN00053: 53 0.716478 0.785688 0.00000000 Energy to separate low and high energystates: -0.11188 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89797 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49530 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.057916 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3939 6.4431 6.1857 0.0280 2.1284 4.3148 0.0000 1.3070 1.2577 1.1941 2.4270 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0905 -0.3912 6.0632 -3.4477 0.0734 -0.3787 0.0061 -0.6140 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3034 0.1661 0.3799 0.1993 6.1123 0.3298 0.0219 0.2464 :VZZ001: EFG INSIDE SPHERE 1 = 1.066545 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.789204 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1708 1.592010.0138 0.0103 0.5474 1.0446 0.0000 2.0029 2.0048 2.0027 4.0034 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0835 -0.3477 0.0108 -0.5217 9.9573 -2.1085 0.0003 -2.3594 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0873 0.1769 1.5812 0.2031 0.0565 0.3119 0.0101 0.3275 :VZZ002: EFG INSIDE SPHERE 2 = -4.394573 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892992 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1839 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0359 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5347 5.6114 -1.1421 0.0056 -0.9330 0.0009 -1.1969 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0961 0.0966 0.0801 0.1783 0.1361 0.0089 0.0653 :VZZ003: EFG INSIDE SPHERE 3 = -0.022878 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346715 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3410 0.0405 -1.1521 0.0117 -1.2814 0.0048 -1.3074 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1423 5.3196 0.0077 0.0096 0.1443 0.0019 0.1045 :VZZ004: EFG INSIDE SPHERE 4 = 1.326142 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.940033652 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4163379985 = 26.195156132 sum_i Sigma_oo(i)*n(i)/2= 82.0524038924 *n/2= 82.0434217433 :EORB -0.680168824716 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.386897312 Ry :2S 001: 2S -59.312406686 Ry :2PP001: 2P* -51.014500362 Ry :2P 001: 2P -50.097087495 Ry :3S 001: 3S -5.980574297 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 622.486 0.000 0.000 -622.486 :1S 002: 1S -860.211824087 Ry :2S 002: 2S -108.345008511 Ry :2PP002: 2P* -96.701455906 Ry :2P 002: 2P -94.014185428 Ry :3S 002: 3S -13.102430071 Ry :3PP002: 3P* -9.191407569 Ry :3P 002: 3P -8.822371533 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.590 0.000 0.000 97.590 :1S 003: 1S -289.310373965 Ry :2S 003: 2S -29.514411134 Ry :2PP003: 2P* -23.843057315 Ry :2P 003: 2P -23.572021648 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.776939457 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.984341 0.000000 14883.118959 14889.103300 :RTO002: 2 39.000999 0.000000 34991.542781 35030.543780 :RTO003: 3 61.133766 0.000000 6037.072255 6098.206020 :RTO004: 4 23.386696 0.000000 439.212961 462.599657 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8262747 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0569827 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7883447 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929920 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467147 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8298838 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0570228 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7883365 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929833 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467155 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000330 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000126 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000103 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000020 :DIS : CHARGE DISTANCE ( 0.0000330 for atom 1 spin 1) 0.0000145 :BIG check (qbig,qrms,qtot) 0.110D-04 0.130D-04 0.145D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95650 DISTAN 0.0000243 :CHARG: CLM CHARGE TOTAL 4.31733 DISTAN 0.0000271 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.425D+01 :INFO : Number of Memory Steps 8 Skipping 50 :INFO : Reduction 0.2772 Expected 0.1386 Next 0.3986 All 0.2394 :INFO : Bounds 0.164D+00 0.200D+00 0.251D+00 0.164D+00 :DIRM : MEMORY 8/8 RESCALE 4.254 RED 0.277 PRED 0.139 NEXT 0.399 :INFO : DMIXM and Projections 0.164D+00 0.399D+00 :DIRP : |BROYD|= 0.211D-03 |PRATT|= 0.623D-04 ANGLE= 21.6 DEGREES :DIRB : |BROYD|= 0.928D-03 |PRATT|= 0.196D-03 ANGLE= 18.3 DEGREES MSEC1 MIXING SCHEME WITH 0.164 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8298797 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0570191 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7883413 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929847 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467150 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.904481 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 177.025 0.000 0.000 177.025 partial forces :FOR003: 3.ATOM 3.215 0.000 0.000 -3.215 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 177.025 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.215 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 177.025000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.215000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE534:534. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39196E+00 :EFG001: EFG = 1.02324 *10**21 V / m**2 V20 TOT/SRF= 0.88615 -0.02307 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51162 0.00000 0.00000 -0.51162 0.00000 0.00000 0.00000 -0.51162 0.00000 0.00000 -0.51162 0.00000 0.00000 0.00000 1.02324 0.00000 0.00000 1.02324 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17758E+00 :EFG002: EFG = -4.40017 *10**21 V / m**2 V20 TOT/SRF= -3.81066 -0.01411 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20009 0.00000 0.00000 2.20009 0.00000 0.00000 0.00000 2.20009 0.00000 0.00000 2.20009 0.00000 0.00000 0.00000 -4.40017 0.00000 0.00000 -4.40017 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10569E+00 :EFG003: EFG = -0.03583 *10**21 V / m**2 V20 TOT/SRF= -0.03103 -0.01058 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.01792 0.00000 0.00000 0.01792 0.00000 0.00000 0.00000 0.01792 0.00000 0.00000 0.01792 0.00000 0.00000 0.00000 -0.03583 0.00000 0.00000 -0.03583 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51471E+00 :EFG004: EFG = 1.30622 *10**21 V / m**2 V20 TOT/SRF= 1.13122 -0.01526 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65311 0.00000 0.00000 -0.65311 0.00000 0.00000 0.00000 -0.65311 0.00000 0.00000 -0.65311 0.00000 0.00000 0.00000 1.30622 0.00000 0.00000 1.30622 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 799.443 0.000 0.000 799.443 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.819 0.000 0.000 -100.819 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154747E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154747E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3896566E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3896566E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312471E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312471E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105843E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105843E-01 :DEN : DENSITY INTEGRALS = -7306.473907 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51937 0.20530 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28815 -0.51937 -0.76878 v5,v5c,v5x -0.51954 0.20530 -0.72484 :VZERY:v0,v0c,v0x -0.71390 0.00000 -0.71390 v5,v5c,v5x -0.71390 0.00000 -0.71390 :VZERX:v0,v0c,v0x 0.14899 0.74874 -0.59975 v5,v5c,v5x 0.14899 0.74874 -0.59975 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4945 E(BOTTOM)= -3.532 E(TOP)= -3.457 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5965 E(BOTTOM)= -2.924 E(TOP)= -2.269 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4923642 -3.4923642 -3.4859766 -3.4859766 -3.4832704 :EIG00006: -3.4818592 -2.5410259 -2.5382811 -2.1098164 -2.1096528 :EIG00011: -2.1088489 -2.1088485 -2.1084901 -2.1084901 -2.1084116 :EIG00016: -2.1084116 -2.1070242 -2.1070104 -1.3816452 -1.3252575 :EIG00021: -1.1453949 -1.1453949 -1.1414183 -1.1410828 -1.1410828 :EIG00026: -1.1163388 -0.4274977 -0.3424283 -0.0390041 -0.0390041 :EIG00031: -0.0335284 0.0036136 0.0701819 0.0701819 0.1100134 :EIG00036: 0.1562123 0.1948343 0.1948343 0.2371926 0.2821448 :EIG00041: 0.2821448 0.3489272 0.3752037 0.3973439 0.4213330 :EIG00046: 0.4213330 0.4433077 0.4998356 0.6148184 0.6148184 :EIG00051: 0.6699346 0.6776269 0.7188868 0.7199310 0.7797190 :EIG00056: 0.7978666 0.8171478 0.8670260 0.8670260 0.8750256 :EIG00061: 0.8781207 0.8781207 0.9236897 0.9288239 1.0158123 :EIG00066: 1.0245681 1.0245681 1.1678724 1.2416593 1.2549788 :EIG00071: 1.2549788 1.2792009 1.4457650 1.4483275 1.4510646 :EIG00076: 1.4510646 1.4625309 1.4625309 1.5028950 1.5631516 :EIG00081: 1.6046413 1.6795021 1.7254058 1.7284256 1.7284256 :EIG00086: 1.7948514 1.8117772 1.8117772 1.8267833 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180681 0.226831 2.00000000 :BAN00039: 39 0.205564 0.283328 2.00000000 :BAN00040: 40 0.226705 0.284261 2.00000000 :BAN00041: 41 0.261328 0.315741 2.00000000 :BAN00042: 42 0.283458 0.351447 2.00000000 :BAN00043: 43 0.287358 0.386948 2.00000000 :BAN00044: 44 0.290850 0.397351 2.00000000 :BAN00045: 45 0.346277 0.421823 1.91145443 :BAN00046: 46 0.346277 0.421823 1.87456632 :BAN00047: 47 0.376016 0.508278 0.11831342 :BAN00048: 48 0.376214 0.522698 0.09566583 :BAN00049: 49 0.468000 0.614818 0.00000000 :BAN00050: 50 0.468000 0.614818 0.00000000 :BAN00051: 51 0.659132 0.740986 0.00000000 :BAN00052: 52 0.675986 0.760300 0.00000000 :BAN00053: 53 0.716477 0.785690 0.00000000 Energy to separate low and high energystates: -0.11188 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89797 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49530 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.057931 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3939 6.4431 6.1857 0.0280 2.1284 4.3148 0.0000 1.3070 1.2577 1.1941 2.4269 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0905 -0.3912 6.0632 -3.4477 0.0734 -0.3787 0.0061 -0.6140 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3034 0.1661 0.3799 0.1993 6.1123 0.3298 0.0219 0.2464 :VZZ001: EFG INSIDE SPHERE 1 = 1.071311 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.789201 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1708 1.592010.0138 0.0103 0.5474 1.0446 0.0000 2.0029 2.0048 2.0027 4.0034 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0835 -0.3477 0.0108 -0.5217 9.9573 -2.1085 0.0003 -2.3594 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0873 0.1769 1.5812 0.2031 0.0565 0.3119 0.0101 0.3275 :VZZ002: EFG INSIDE SPHERE 2 = -4.394702 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892989 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1839 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0359 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5347 5.6114 -1.1421 0.0056 -0.9331 0.0009 -1.1969 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0961 0.0966 0.0801 0.1783 0.1361 0.0089 0.0653 :VZZ003: EFG INSIDE SPHERE 3 = -0.022836 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346713 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3410 0.0405 -1.1521 0.0117 -1.2814 0.0048 -1.3074 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1423 5.3196 0.0077 0.0096 0.1443 0.0019 0.1045 :VZZ004: EFG INSIDE SPHERE 4 = 1.326170 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.940014593 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4163379985 = 26.195156132 sum_i Sigma_oo(i)*n(i)/2= 82.0524038924 *n/2= 82.0434217433 :EORB -0.680168824716 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.386901487 Ry :2S 001: 2S -59.312408389 Ry :2PP001: 2P* -51.014502337 Ry :2P 001: 2P -50.097089448 Ry :3S 001: 3S -5.980576614 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 622.407 0.000 0.000 -622.407 :1S 002: 1S -860.211823665 Ry :2S 002: 2S -108.345008809 Ry :2PP002: 2P* -96.701456099 Ry :2P 002: 2P -94.014185634 Ry :3S 002: 3S -13.102430796 Ry :3PP002: 3P* -9.191408281 Ry :3P 002: 3P -8.822372243 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.601 0.000 0.000 97.601 :1S 003: 1S -289.310366505 Ry :2S 003: 2S -29.514404852 Ry :2PP003: 2P* -23.843050898 Ry :2P 003: 2P -23.572015239 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.776934716 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.984374 0.000000 14883.118943 14889.103318 :RTO002: 2 39.001019 0.000000 34991.542755 35030.543774 :RTO003: 3 61.133741 0.000000 6037.072238 6098.205979 :RTO004: 4 23.386692 0.000000 439.212961 462.599653 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8262628 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0569973 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7883411 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929885 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467131 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8298797 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0570191 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7883413 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929847 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467150 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000226 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000100 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000069 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000018 :DIS : CHARGE DISTANCE ( 0.0000226 for atom 1 spin 1) 0.0000103 :BIG check (qbig,qrms,qtot) 0.754D-05 0.910D-05 0.103D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95650 DISTAN 0.0000126 :CHARG: CLM CHARGE TOTAL 4.31733 DISTAN 0.0000089 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.397D+01 :INFO : Number of Memory Steps 8 Skipping 51 :INFO : Reduction 0.4349 Expected 0.3986 Next 0.4525 All 0.3499 :INFO : Bounds 0.327D+00 0.200D+00 0.221D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.972 RED 0.435 PRED 0.399 NEXT 0.453 :INFO : DMIXM and Projections 0.200D+00 0.453D+00 :DIRP : |BROYD|= 0.120D-03 |PRATT|= 0.369D-04 ANGLE= 11.8 DEGREES :DIRB : |BROYD|= 0.233D-03 |PRATT|= 0.834D-04 ANGLE= 28.5 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8298854 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0570149 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7883427 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929860 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467137 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.904485 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 177.036 0.000 0.000 177.036 partial forces :FOR003: 3.ATOM 3.218 0.000 0.000 -3.218 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 177.036 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.218 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 177.036000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.218000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE535:535. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39196E+00 :EFG001: EFG = 1.02490 *10**21 V / m**2 V20 TOT/SRF= 0.88759 -0.02306 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51245 0.00000 0.00000 -0.51245 0.00000 0.00000 0.00000 -0.51245 0.00000 0.00000 -0.51245 0.00000 0.00000 0.00000 1.02490 0.00000 0.00000 1.02490 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17758E+00 :EFG002: EFG = -4.40213 *10**21 V / m**2 V20 TOT/SRF= -3.81236 -0.01412 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20107 0.00000 0.00000 2.20107 0.00000 0.00000 0.00000 2.20107 0.00000 0.00000 2.20107 0.00000 0.00000 0.00000 -4.40213 0.00000 0.00000 -4.40213 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10569E+00 :EFG003: EFG = -0.03607 *10**21 V / m**2 V20 TOT/SRF= -0.03124 -0.01058 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.01804 0.00000 0.00000 0.01804 0.00000 0.00000 0.00000 0.01804 0.00000 0.00000 0.01804 0.00000 0.00000 0.00000 -0.03607 0.00000 0.00000 -0.03607 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51471E+00 :EFG004: EFG = 1.30631 *10**21 V / m**2 V20 TOT/SRF= 1.13129 -0.01526 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65315 0.00000 0.00000 -0.65315 0.00000 0.00000 0.00000 -0.65315 0.00000 0.00000 -0.65315 0.00000 0.00000 0.00000 1.30631 0.00000 0.00000 1.30631 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 799.325 0.000 0.000 799.325 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.833 0.000 0.000 -100.833 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154518E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154518E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3896078E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3896078E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312538E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312538E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105819E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105819E-01 :DEN : DENSITY INTEGRALS = -7306.474008 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51937 0.20530 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28815 -0.51937 -0.76878 v5,v5c,v5x -0.51954 0.20530 -0.72484 :VZERY:v0,v0c,v0x -0.71390 0.00000 -0.71390 v5,v5c,v5x -0.71390 0.00000 -0.71390 :VZERX:v0,v0c,v0x 0.14899 0.74874 -0.59975 v5,v5c,v5x 0.14899 0.74874 -0.59975 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4945 E(BOTTOM)= -3.532 E(TOP)= -3.457 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5965 E(BOTTOM)= -2.924 E(TOP)= -2.269 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4923662 -3.4923662 -3.4859786 -3.4859786 -3.4832762 :EIG00006: -3.4818650 -2.5410245 -2.5382797 -2.1098146 -2.1096509 :EIG00011: -2.1088470 -2.1088466 -2.1084878 -2.1084878 -2.1084093 :EIG00016: -2.1084093 -2.1070217 -2.1070080 -1.3816452 -1.3252576 :EIG00021: -1.1453936 -1.1453936 -1.1414170 -1.1410815 -1.1410815 :EIG00026: -1.1163376 -0.4274982 -0.3424290 -0.0390041 -0.0390041 :EIG00031: -0.0335284 0.0036137 0.0701818 0.0701818 0.1100123 :EIG00036: 0.1562119 0.1948321 0.1948321 0.2371917 0.2821430 :EIG00041: 0.2821430 0.3489235 0.3752007 0.3973428 0.4213306 :EIG00046: 0.4213306 0.4433066 0.4998351 0.6148165 0.6148165 :EIG00051: 0.6699342 0.6776269 0.7188860 0.7199312 0.7797200 :EIG00056: 0.7978671 0.8171488 0.8670268 0.8670268 0.8750258 :EIG00061: 0.8781216 0.8781216 0.9236891 0.9288233 1.0158121 :EIG00066: 1.0245678 1.0245678 1.1678726 1.2416592 1.2549788 :EIG00071: 1.2549788 1.2792002 1.4457643 1.4483271 1.4510641 :EIG00076: 1.4510641 1.4625306 1.4625306 1.5028955 1.5631511 :EIG00081: 1.6046413 1.6795022 1.7254050 1.7284252 1.7284252 :EIG00086: 1.7948520 1.8117772 1.8117772 1.8267818 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180680 0.226830 2.00000000 :BAN00039: 39 0.205562 0.283326 2.00000000 :BAN00040: 40 0.226703 0.284258 2.00000000 :BAN00041: 41 0.261326 0.315739 2.00000000 :BAN00042: 42 0.283457 0.351444 2.00000000 :BAN00043: 43 0.287356 0.386946 2.00000000 :BAN00044: 44 0.290850 0.397350 2.00000000 :BAN00045: 45 0.346274 0.421821 1.91145657 :BAN00046: 46 0.346274 0.421821 1.87456682 :BAN00047: 47 0.376012 0.508277 0.11831452 :BAN00048: 48 0.376210 0.522697 0.09566208 :BAN00049: 49 0.467997 0.614817 0.00000000 :BAN00050: 50 0.467997 0.614817 0.00000000 :BAN00051: 51 0.659132 0.740986 0.00000000 :BAN00052: 52 0.675986 0.760300 0.00000000 :BAN00053: 53 0.716476 0.785690 0.00000000 Energy to separate low and high energystates: -0.11188 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89797 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49518 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.058155 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3939 6.4430 6.1860 0.0280 2.1283 4.3147 0.0000 1.3090 1.2590 1.1938 2.4242 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0905 -0.3912 6.0632 -3.4477 0.0734 -0.3787 0.0061 -0.6140 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3034 0.1659 0.3798 0.1993 6.1126 0.3296 0.0219 0.2463 :VZZ001: EFG INSIDE SPHERE 1 = 1.086823 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788845 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1708 1.591610.0139 0.0103 0.5472 1.0444 0.0000 2.0029 2.0048 2.0027 4.0034 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0835 -0.3477 0.0108 -0.5217 9.9573 -2.1085 0.0003 -2.3594 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0873 0.1768 1.5808 0.2031 0.0566 0.3115 0.0101 0.3275 :VZZ002: EFG INSIDE SPHERE 2 = -4.371790 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892935 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0359 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5347 5.6114 -1.1421 0.0056 -0.9331 0.0009 -1.1969 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0960 0.0966 0.0800 0.1783 0.1360 0.0089 0.0653 :VZZ003: EFG INSIDE SPHERE 3 = -0.025104 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346698 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3601 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3410 0.0405 -1.1521 0.0117 -1.2814 0.0048 -1.3074 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1426 5.3196 0.0077 0.0096 0.1443 0.0019 0.1044 :VZZ004: EFG INSIDE SPHERE 4 = 1.326807 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.942731752 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4379435018 = 26.1978999965 sum_i Sigma_oo(i)*n(i)/2= 82.0695562687 *n/2= 82.0556051323 :EORB -0.678783799348 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.386905140 Ry :2S 001: 2S -59.312412589 Ry :2PP001: 2P* -51.014506447 Ry :2P 001: 2P -50.097093565 Ry :3S 001: 3S -5.980580020 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 622.310 0.000 0.000 -622.310 :1S 002: 1S -860.211815136 Ry :2S 002: 2S -108.345002153 Ry :2PP002: 2P* -96.701449098 Ry :2P 002: 2P -94.014178679 Ry :3S 002: 3S -13.102428387 Ry :3PP002: 3P* -9.191405900 Ry :3P 002: 3P -8.822369933 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.621 0.000 0.000 97.621 :1S 003: 1S -289.310364902 Ry :2S 003: 2S -29.514403468 Ry :2PP003: 2P* -23.843049483 Ry :2P 003: 2P -23.572013825 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.776934500 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.984052 0.000000 14883.118730 14889.102782 :RTO002: 2 38.999145 0.000000 34991.542365 35030.541510 :RTO003: 3 61.133507 0.000000 6037.072207 6098.205714 :RTO004: 4 23.386702 0.000000 439.212962 462.599664 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8266647 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0572217 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879851 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929347 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466976 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8298854 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0570149 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7883427 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929860 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467137 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008440 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003307 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000399 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000127 :DIS : CHARGE DISTANCE ( 0.0008440 for atom 1 spin 1) 0.0003068 :BIG check (qbig,qrms,qtot) 0.281D-03 0.321D-03 0.307D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95650 DISTAN 0.0001943 :CHARG: CLM CHARGE TOTAL 4.31733 DISTAN 0.0002568 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.392D+01 :INFO : Number of Memory Steps 8 Skipping 52 :INFO : Reduction 23.0990 Expected 0.4525 Next 0.0292 All 26.7534 :INFO : Bounds 0.100D+00 0.200D+00 0.342D+01 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.924 RED 23.099 PRED 0.453 NEXT 0.029 :INFO : DMIXM and Projections 0.100D+00 0.292D-01 :DIRP : |BROYD|= 0.104D-03 |PRATT|= 0.281D-03 ANGLE= 95.3 DEGREES :DIRB : |BROYD|= 0.207D-03 |PRATT|= 0.111D-02 ANGLE= 122.0 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8298784 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0570173 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7883438 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929847 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467150 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.905800 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 177.015 0.000 0.000 177.015 partial forces :FOR003: 3.ATOM 3.212 0.000 0.000 -3.212 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 177.015 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.212 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 177.015000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.212000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE536:536. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39196E+00 :EFG001: EFG = 1.02338 *10**21 V / m**2 V20 TOT/SRF= 0.88628 -0.02307 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51169 0.00000 0.00000 -0.51169 0.00000 0.00000 0.00000 -0.51169 0.00000 0.00000 -0.51169 0.00000 0.00000 0.00000 1.02338 0.00000 0.00000 1.02338 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17758E+00 :EFG002: EFG = -4.40049 *10**21 V / m**2 V20 TOT/SRF= -3.81094 -0.01411 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20024 0.00000 0.00000 2.20024 0.00000 0.00000 0.00000 2.20024 0.00000 0.00000 2.20024 0.00000 0.00000 0.00000 -4.40049 0.00000 0.00000 -4.40049 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10569E+00 :EFG003: EFG = -0.03586 *10**21 V / m**2 V20 TOT/SRF= -0.03106 -0.01058 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.01793 0.00000 0.00000 0.01793 0.00000 0.00000 0.00000 0.01793 0.00000 0.00000 0.01793 0.00000 0.00000 0.00000 -0.03586 0.00000 0.00000 -0.03586 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51471E+00 :EFG004: EFG = 1.30622 *10**21 V / m**2 V20 TOT/SRF= 1.13122 -0.01526 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65311 0.00000 0.00000 -0.65311 0.00000 0.00000 0.00000 -0.65311 0.00000 0.00000 -0.65311 0.00000 0.00000 0.00000 1.30622 0.00000 0.00000 1.30622 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 799.470 0.000 0.000 799.470 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.830 0.000 0.000 -100.830 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154763E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154763E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3896499E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3896499E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312478E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312478E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105840E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105840E-01 :DEN : DENSITY INTEGRALS = -7306.473995 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51937 0.20531 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28815 -0.51937 -0.76878 v5,v5c,v5x -0.51953 0.20531 -0.72484 :VZERY:v0,v0c,v0x -0.71390 0.00000 -0.71390 v5,v5c,v5x -0.71390 0.00000 -0.71390 :VZERX:v0,v0c,v0x 0.14899 0.74874 -0.59975 v5,v5c,v5x 0.14899 0.74874 -0.59975 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4945 E(BOTTOM)= -3.532 E(TOP)= -3.457 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5965 E(BOTTOM)= -2.924 E(TOP)= -2.269 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4923662 -3.4923662 -3.4859787 -3.4859787 -3.4832727 :EIG00006: -3.4818615 -2.5410250 -2.5382802 -2.1098147 -2.1096511 :EIG00011: -2.1088472 -2.1088468 -2.1084883 -2.1084883 -2.1084098 :EIG00016: -2.1084098 -2.1070223 -2.1070086 -1.3816438 -1.3252561 :EIG00021: -1.1453940 -1.1453940 -1.1414175 -1.1410819 -1.1410819 :EIG00026: -1.1163379 -0.4274984 -0.3424285 -0.0390027 -0.0390027 :EIG00031: -0.0335272 0.0036150 0.0701833 0.0701833 0.1100126 :EIG00036: 0.1562110 0.1948327 0.1948327 0.2371905 0.2821435 :EIG00041: 0.2821435 0.3489252 0.3752025 0.3973419 0.4213314 :EIG00046: 0.4213314 0.4433057 0.4998357 0.6148178 0.6148178 :EIG00051: 0.6699343 0.6776272 0.7188858 0.7199314 0.7797200 :EIG00056: 0.7978672 0.8171487 0.8670263 0.8670263 0.8750262 :EIG00061: 0.8781213 0.8781213 0.9236902 0.9288231 1.0158122 :EIG00066: 1.0245679 1.0245679 1.1678723 1.2416593 1.2549788 :EIG00071: 1.2549788 1.2792017 1.4457642 1.4483269 1.4510639 :EIG00076: 1.4510639 1.4625313 1.4625313 1.5028951 1.5631510 :EIG00081: 1.6046414 1.6795023 1.7254052 1.7284254 1.7284254 :EIG00086: 1.7948527 1.8117772 1.8117772 1.8267826 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180680 0.226830 2.00000000 :BAN00039: 39 0.205562 0.283327 2.00000000 :BAN00040: 40 0.226703 0.284259 2.00000000 :BAN00041: 41 0.261326 0.315739 2.00000000 :BAN00042: 42 0.283456 0.351445 2.00000000 :BAN00043: 43 0.287356 0.386947 2.00000000 :BAN00044: 44 0.290850 0.397349 2.00000000 :BAN00045: 45 0.346275 0.421821 1.91145464 :BAN00046: 46 0.346275 0.421821 1.87456810 :BAN00047: 47 0.376014 0.508277 0.11831281 :BAN00048: 48 0.376212 0.522697 0.09566445 :BAN00049: 49 0.467998 0.614818 0.00000000 :BAN00050: 50 0.467998 0.614818 0.00000000 :BAN00051: 51 0.659132 0.740986 0.00000000 :BAN00052: 52 0.675986 0.760300 0.00000000 :BAN00053: 53 0.716476 0.785690 0.00000000 Energy to separate low and high energystates: -0.11188 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89797 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49518 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.058152 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3939 6.4430 6.1860 0.0280 2.1283 4.3147 0.0000 1.3090 1.2590 1.1938 2.4242 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0905 -0.3912 6.0632 -3.4477 0.0734 -0.3787 0.0061 -0.6140 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3034 0.1659 0.3798 0.1993 6.1126 0.3296 0.0219 0.2463 :VZZ001: EFG INSIDE SPHERE 1 = 1.087971 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788843 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1708 1.591610.0139 0.0103 0.5472 1.0444 0.0000 2.0029 2.0048 2.0027 4.0034 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0835 -0.3477 0.0108 -0.5217 9.9573 -2.1085 0.0003 -2.3594 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0873 0.1768 1.5808 0.2031 0.0566 0.3115 0.0101 0.3275 :VZZ002: EFG INSIDE SPHERE 2 = -4.371841 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892936 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0359 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5347 5.6114 -1.1421 0.0056 -0.9331 0.0009 -1.1969 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0960 0.0966 0.0800 0.1783 0.1360 0.0089 0.0653 :VZZ003: EFG INSIDE SPHERE 3 = -0.025085 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346697 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3601 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3410 0.0405 -1.1521 0.0117 -1.2814 0.0048 -1.3074 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1426 5.3196 0.0077 0.0096 0.1443 0.0019 0.1044 :VZZ004: EFG INSIDE SPHERE 4 = 1.326803 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.942702756 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4379435018 = 26.1978999965 sum_i Sigma_oo(i)*n(i)/2= 82.0695562687 *n/2= 82.0556051323 :EORB -0.678783799348 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.386903292 Ry :2S 001: 2S -59.312410112 Ry :2PP001: 2P* -51.014504057 Ry :2P 001: 2P -50.097091168 Ry :3S 001: 3S -5.980578705 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 622.418 0.000 0.000 -622.418 :1S 002: 1S -860.211819724 Ry :2S 002: 2S -108.345005483 Ry :2PP002: 2P* -96.701452663 Ry :2P 002: 2P -94.014182213 Ry :3S 002: 3S -13.102428874 Ry :3PP002: 3P* -9.191406376 Ry :3P 002: 3P -8.822370366 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.607 0.000 0.000 97.607 :1S 003: 1S -289.310365937 Ry :2S 003: 2S -29.514404170 Ry :2PP003: 2P* -23.843050228 Ry :2P 003: 2P -23.572014568 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.776933273 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.984069 0.000000 14883.118915 14889.102983 :RTO002: 2 38.999128 0.000000 34991.542681 35030.541809 :RTO003: 3 61.133515 0.000000 6037.072236 6098.205752 :RTO004: 4 23.386701 0.000000 439.212961 462.599662 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8266724 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0572192 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879835 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929359 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466967 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8298784 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0570173 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7883438 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929847 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467150 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008547 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003341 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000386 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000140 :DIS : CHARGE DISTANCE ( 0.0008547 for atom 1 spin 1) 0.0003104 :BIG check (qbig,qrms,qtot) 0.285D-03 0.325D-03 0.310D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95650 DISTAN 0.0001955 :CHARG: CLM CHARGE TOTAL 4.31733 DISTAN 0.0002613 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.385D+01 :INFO : Number of Memory Steps 8 Skipping 53 :INFO : Reduction 1.0117 Expected 0.0292 Next 0.0092 All 1.0169 :INFO : Bounds 0.983D-01 0.200D+00 0.109D+02 0.983D-01 :DIRM : MEMORY 8/8 RESCALE 3.850 RED 1.012 PRED 0.029 NEXT 0.009 :INFO : DMIXM and Projections 0.983D-01 0.922D-02 :DIRP : |BROYD|= 0.139D-03 |PRATT|= 0.273D-03 ANGLE= 71.7 DEGREES :DIRB : |BROYD|= 0.310D-03 |PRATT|= 0.111D-02 ANGLE= 48.1 DEGREES MSEC1 MIXING SCHEME WITH 0.098 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8298988 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0570132 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7883376 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929865 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467132 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.905800 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 177.052 0.000 0.000 177.052 partial forces :FOR003: 3.ATOM 3.223 0.000 0.000 -3.223 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 177.052 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.223 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 177.052000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.223000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE537:537. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39196E+00 :EFG001: EFG = 1.02562 *10**21 V / m**2 V20 TOT/SRF= 0.88821 -0.02306 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51281 0.00000 0.00000 -0.51281 0.00000 0.00000 0.00000 -0.51281 0.00000 0.00000 -0.51281 0.00000 0.00000 0.00000 1.02562 0.00000 0.00000 1.02562 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17758E+00 :EFG002: EFG = -4.40202 *10**21 V / m**2 V20 TOT/SRF= -3.81226 -0.01411 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20101 0.00000 0.00000 2.20101 0.00000 0.00000 0.00000 2.20101 0.00000 0.00000 2.20101 0.00000 0.00000 0.00000 -4.40202 0.00000 0.00000 -4.40202 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10569E+00 :EFG003: EFG = -0.03612 *10**21 V / m**2 V20 TOT/SRF= -0.03128 -0.01058 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.01806 0.00000 0.00000 0.01806 0.00000 0.00000 0.00000 0.01806 0.00000 0.00000 0.01806 0.00000 0.00000 0.00000 -0.03612 0.00000 0.00000 -0.03612 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51470E+00 :EFG004: EFG = 1.30638 *10**21 V / m**2 V20 TOT/SRF= 1.13136 -0.01526 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65319 0.00000 0.00000 -0.65319 0.00000 0.00000 0.00000 -0.65319 0.00000 0.00000 -0.65319 0.00000 0.00000 0.00000 1.30638 0.00000 0.00000 1.30638 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 799.287 0.000 0.000 799.287 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.828 0.000 0.000 -100.828 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154232E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154232E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3895957E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3895957E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312556E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312556E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105813E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105813E-01 :DEN : DENSITY INTEGRALS = -7306.473985 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51936 0.20530 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28814 -0.51936 -0.76878 v5,v5c,v5x -0.51954 0.20530 -0.72484 :VZERY:v0,v0c,v0x -0.71390 0.00000 -0.71390 v5,v5c,v5x -0.71390 0.00000 -0.71390 :VZERX:v0,v0c,v0x 0.14899 0.74874 -0.59975 v5,v5c,v5x 0.14899 0.74874 -0.59975 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4945 E(BOTTOM)= -3.532 E(TOP)= -3.457 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5965 E(BOTTOM)= -2.924 E(TOP)= -2.269 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4923657 -3.4923657 -3.4859782 -3.4859782 -3.4832774 :EIG00006: -3.4818662 -2.5410252 -2.5382803 -2.1098151 -2.1096514 :EIG00011: -2.1088475 -2.1088471 -2.1084884 -2.1084884 -2.1084098 :EIG00016: -2.1084098 -2.1070223 -2.1070085 -1.3816476 -1.3252603 :EIG00021: -1.1453944 -1.1453944 -1.1414176 -1.1410823 -1.1410823 :EIG00026: -1.1163383 -0.4274975 -0.3424291 -0.0390066 -0.0390066 :EIG00031: -0.0335306 0.0036111 0.0701792 0.0701792 0.1100127 :EIG00036: 0.1562131 0.1948325 0.1948325 0.2371932 0.2821435 :EIG00041: 0.2821435 0.3489234 0.3752002 0.3973439 0.4213311 :EIG00046: 0.4213311 0.4433077 0.4998346 0.6148160 0.6148160 :EIG00051: 0.6699344 0.6776263 0.7188868 0.7199307 0.7797189 :EIG00056: 0.7978663 0.8171479 0.8670267 0.8670267 0.8750249 :EIG00061: 0.8781211 0.8781211 0.9236880 0.9288239 1.0158120 :EIG00066: 1.0245679 1.0245679 1.1678728 1.2416590 1.2549786 :EIG00071: 1.2549786 1.2791985 1.4457651 1.4483280 1.4510650 :EIG00076: 1.4510650 1.4625297 1.4625297 1.5028955 1.5631517 :EIG00081: 1.6046412 1.6795018 1.7254056 1.7284254 1.7284254 :EIG00086: 1.7948501 1.8117771 1.8117771 1.8267821 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180681 0.226830 2.00000000 :BAN00039: 39 0.205562 0.283326 2.00000000 :BAN00040: 40 0.226704 0.284259 2.00000000 :BAN00041: 41 0.261328 0.315741 2.00000000 :BAN00042: 42 0.283458 0.351444 2.00000000 :BAN00043: 43 0.287358 0.386945 2.00000000 :BAN00044: 44 0.290851 0.397351 2.00000000 :BAN00045: 45 0.346274 0.421821 1.91145701 :BAN00046: 46 0.346274 0.421821 1.87456535 :BAN00047: 47 0.376012 0.508276 0.11831617 :BAN00048: 48 0.376210 0.522697 0.09566146 :BAN00049: 49 0.467998 0.614816 0.00000000 :BAN00050: 50 0.467998 0.614816 0.00000000 :BAN00051: 51 0.659132 0.740985 0.00000000 :BAN00052: 52 0.675985 0.760300 0.00000000 :BAN00053: 53 0.716477 0.785689 0.00000000 Energy to separate low and high energystates: -0.11188 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89797 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49518 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.058151 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3939 6.4430 6.1860 0.0280 2.1283 4.3147 0.0000 1.3090 1.2590 1.1938 2.4242 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0905 -0.3912 6.0632 -3.4477 0.0734 -0.3787 0.0061 -0.6140 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3034 0.1659 0.3798 0.1993 6.1126 0.3296 0.0219 0.2463 :VZZ001: EFG INSIDE SPHERE 1 = 1.086331 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788848 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1708 1.591610.0139 0.0103 0.5472 1.0444 0.0000 2.0029 2.0048 2.0027 4.0034 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0835 -0.3477 0.0108 -0.5217 9.9573 -2.1085 0.0003 -2.3594 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0873 0.1768 1.5808 0.2031 0.0566 0.3115 0.0101 0.3275 :VZZ002: EFG INSIDE SPHERE 2 = -4.371858 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892935 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0359 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5347 5.6114 -1.1421 0.0056 -0.9331 0.0009 -1.1969 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0960 0.0966 0.0800 0.1783 0.1360 0.0089 0.0653 :VZZ003: EFG INSIDE SPHERE 3 = -0.025127 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346699 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3601 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3410 0.0405 -1.1521 0.0117 -1.2814 0.0048 -1.3074 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1426 5.3196 0.0077 0.0096 0.1443 0.0019 0.1044 :VZZ004: EFG INSIDE SPHERE 4 = 1.326785 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999988 :SUM : SUM OF EIGENVALUES = -107.942782150 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4379435018 = 26.1978999965 sum_i Sigma_oo(i)*n(i)/2= 82.0695562687 *n/2= 82.0556051323 :EORB -0.678783799348 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.386902541 Ry :2S 001: 2S -59.312412377 Ry :2PP001: 2P* -51.014505943 Ry :2P 001: 2P -50.097093087 Ry :3S 001: 3S -5.980580284 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 622.289 0.000 0.000 -622.289 :1S 002: 1S -860.211813116 Ry :2S 002: 2S -108.345000569 Ry :2PP002: 2P* -96.701447398 Ry :2P 002: 2P -94.014176994 Ry :3S 002: 3S -13.102428897 Ry :3PP002: 3P* -9.191406416 Ry :3P 002: 3P -8.822370484 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.624 0.000 0.000 97.624 :1S 003: 1S -289.310364737 Ry :2S 003: 2S -29.514403764 Ry :2PP003: 2P* -23.843049726 Ry :2P 003: 2P -23.572014071 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.776937513 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.984033 0.000000 14883.118657 14889.102690 :RTO002: 2 38.999173 0.000000 34991.542249 35030.541422 :RTO003: 3 61.133504 0.000000 6037.072194 6098.205699 :RTO004: 4 23.386704 0.000000 439.212963 462.599667 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8266599 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0572175 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879884 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929347 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466990 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8298988 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0570132 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7883376 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929865 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467132 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008321 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003224 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000400 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000115 :DIS : CHARGE DISTANCE ( 0.0008321 for atom 1 spin 1) 0.0003015 :BIG check (qbig,qrms,qtot) 0.277D-03 0.316D-03 0.302D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95650 DISTAN 0.0001916 :CHARG: CLM CHARGE TOTAL 4.31733 DISTAN 0.0002535 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.378D+01 :INFO : Number of Memory Steps 8 Skipping 54 :INFO : Reduction 0.9754 Expected 0.0092 Next 0.0098 All 0.9710 :INFO : Bounds 0.101D+00 0.200D+00 0.102D+02 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 3.779 RED 0.975 PRED 0.009 NEXT 0.010 :INFO : DMIXM and Projections 0.101D+00 0.984D-02 :DIRP : |BROYD|= 0.198D-05 |PRATT|= 0.270D-03 ANGLE= 133.6 DEGREES :DIRB : |BROYD|= 0.769D-05 |PRATT|= 0.111D-02 ANGLE= 131.3 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8298989 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0570130 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7883378 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929866 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467131 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.905801 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 176.998 0.000 0.000 176.998 partial forces :FOR003: 3.ATOM 3.204 0.000 0.000 -3.204 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 176.998 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.204 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 176.998000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.204000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE538:538. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39196E+00 :EFG001: EFG = 1.02559 *10**21 V / m**2 V20 TOT/SRF= 0.88819 -0.02306 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51279 0.00000 0.00000 -0.51279 0.00000 0.00000 0.00000 -0.51279 0.00000 0.00000 -0.51279 0.00000 0.00000 0.00000 1.02559 0.00000 0.00000 1.02559 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17758E+00 :EFG002: EFG = -4.40204 *10**21 V / m**2 V20 TOT/SRF= -3.81228 -0.01411 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20102 0.00000 0.00000 2.20102 0.00000 0.00000 0.00000 2.20102 0.00000 0.00000 2.20102 0.00000 0.00000 0.00000 -4.40204 0.00000 0.00000 -4.40204 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10569E+00 :EFG003: EFG = -0.03612 *10**21 V / m**2 V20 TOT/SRF= -0.03128 -0.01058 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.01806 0.00000 0.00000 0.01806 0.00000 0.00000 0.00000 0.01806 0.00000 0.00000 0.01806 0.00000 0.00000 0.00000 -0.03612 0.00000 0.00000 -0.03612 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51470E+00 :EFG004: EFG = 1.30638 *10**21 V / m**2 V20 TOT/SRF= 1.13136 -0.01526 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65319 0.00000 0.00000 -0.65319 0.00000 0.00000 0.00000 -0.65319 0.00000 0.00000 -0.65319 0.00000 0.00000 0.00000 1.30638 0.00000 0.00000 1.30638 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 799.277 0.000 0.000 799.277 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.826 0.000 0.000 -100.826 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154240E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154240E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3895957E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3895957E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312556E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312556E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105813E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105813E-01 :DEN : DENSITY INTEGRALS = -7306.473995 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51936 0.20530 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28814 -0.51936 -0.76878 v5,v5c,v5x -0.51954 0.20530 -0.72484 :VZERY:v0,v0c,v0x -0.71390 0.00000 -0.71390 v5,v5c,v5x -0.71390 0.00000 -0.71390 :VZERX:v0,v0c,v0x 0.14899 0.74874 -0.59975 v5,v5c,v5x 0.14899 0.74874 -0.59975 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4945 E(BOTTOM)= -3.532 E(TOP)= -3.457 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5965 E(BOTTOM)= -2.924 E(TOP)= -2.269 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4923657 -3.4923657 -3.4859782 -3.4859782 -3.4832772 :EIG00006: -3.4818661 -2.5410252 -2.5382803 -2.1098149 -2.1096512 :EIG00011: -2.1088474 -2.1088469 -2.1084882 -2.1084882 -2.1084097 :EIG00016: -2.1084097 -2.1070221 -2.1070084 -1.3816478 -1.3252605 :EIG00021: -1.1453944 -1.1453944 -1.1414176 -1.1410823 -1.1410823 :EIG00026: -1.1163384 -0.4274973 -0.3424290 -0.0390068 -0.0390068 :EIG00031: -0.0335308 0.0036109 0.0701790 0.0701790 0.1100127 :EIG00036: 0.1562131 0.1948326 0.1948326 0.2371932 0.2821436 :EIG00041: 0.2821436 0.3489235 0.3752002 0.3973439 0.4213311 :EIG00046: 0.4213311 0.4433076 0.4998346 0.6148161 0.6148161 :EIG00051: 0.6699345 0.6776263 0.7188868 0.7199307 0.7797189 :EIG00056: 0.7978663 0.8171479 0.8670267 0.8670267 0.8750249 :EIG00061: 0.8781211 0.8781211 0.9236879 0.9288240 1.0158121 :EIG00066: 1.0245679 1.0245679 1.1678728 1.2416590 1.2549786 :EIG00071: 1.2549786 1.2791985 1.4457652 1.4483281 1.4510651 :EIG00076: 1.4510651 1.4625297 1.4625297 1.5028955 1.5631517 :EIG00081: 1.6046412 1.6795018 1.7254056 1.7284255 1.7284255 :EIG00086: 1.7948500 1.8117772 1.8117772 1.8267822 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180681 0.226830 2.00000000 :BAN00039: 39 0.205562 0.283326 2.00000000 :BAN00040: 40 0.226704 0.284259 2.00000000 :BAN00041: 41 0.261328 0.315741 2.00000000 :BAN00042: 42 0.283458 0.351444 2.00000000 :BAN00043: 43 0.287358 0.386945 2.00000000 :BAN00044: 44 0.290851 0.397351 2.00000000 :BAN00045: 45 0.346274 0.421821 1.91145691 :BAN00046: 46 0.346274 0.421821 1.87456537 :BAN00047: 47 0.376012 0.508276 0.11831616 :BAN00048: 48 0.376210 0.522697 0.09566156 :BAN00049: 49 0.467998 0.614816 0.00000000 :BAN00050: 50 0.467998 0.614816 0.00000000 :BAN00051: 51 0.659132 0.740985 0.00000000 :BAN00052: 52 0.675985 0.760300 0.00000000 :BAN00053: 53 0.716477 0.785689 0.00000000 Energy to separate low and high energystates: -0.11188 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89797 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49518 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.058153 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3939 6.4430 6.1860 0.0280 2.1283 4.3147 0.0000 1.3090 1.2590 1.1938 2.4242 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0905 -0.3912 6.0632 -3.4477 0.0734 -0.3787 0.0061 -0.6140 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3034 0.1659 0.3798 0.1993 6.1126 0.3296 0.0219 0.2463 :VZZ001: EFG INSIDE SPHERE 1 = 1.086381 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788848 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1708 1.591610.0139 0.0103 0.5472 1.0444 0.0000 2.0029 2.0048 2.0027 4.0034 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0835 -0.3477 0.0108 -0.5217 9.9573 -2.1085 0.0003 -2.3594 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0873 0.1768 1.5808 0.2031 0.0566 0.3115 0.0101 0.3275 :VZZ002: EFG INSIDE SPHERE 2 = -4.371859 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892935 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0359 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5347 5.6114 -1.1421 0.0056 -0.9331 0.0009 -1.1969 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0960 0.0966 0.0800 0.1783 0.1360 0.0089 0.0653 :VZZ003: EFG INSIDE SPHERE 3 = -0.025127 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346699 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3601 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3410 0.0405 -1.1521 0.0117 -1.2814 0.0048 -1.3074 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1426 5.3196 0.0077 0.0096 0.1443 0.0019 0.1044 :VZZ004: EFG INSIDE SPHERE 4 = 1.326782 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999994 :SUM : SUM OF EIGENVALUES = -107.942777422 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4379435018 = 26.1978999965 sum_i Sigma_oo(i)*n(i)/2= 82.0695562687 *n/2= 82.0556051323 :EORB -0.678783799348 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.386902358 Ry :2S 001: 2S -59.312412259 Ry :2PP001: 2P* -51.014505815 Ry :2P 001: 2P -50.097092960 Ry :3S 001: 3S -5.980580247 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 622.283 0.000 0.000 -622.283 :1S 002: 1S -860.211812928 Ry :2S 002: 2S -108.345000400 Ry :2PP002: 2P* -96.701447227 Ry :2P 002: 2P -94.014176823 Ry :3S 002: 3S -13.102428733 Ry :3PP002: 3P* -9.191406252 Ry :3P 002: 3P -8.822370320 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.622 0.000 0.000 97.622 :1S 003: 1S -289.310364753 Ry :2S 003: 2S -29.514403765 Ry :2PP003: 2P* -23.843049728 Ry :2P 003: 2P -23.572014073 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.776937747 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.984032 0.000000 14883.118653 14889.102685 :RTO002: 2 38.999171 0.000000 34991.542245 35030.541416 :RTO003: 3 61.133504 0.000000 6037.072194 6098.205699 :RTO004: 4 23.386705 0.000000 439.212963 462.599668 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8266609 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0572198 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879883 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929347 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466992 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99635 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8298989 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0570130 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7883378 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929866 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467131 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008315 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003225 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000401 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000113 :DIS : CHARGE DISTANCE ( 0.0008315 for atom 1 spin 1) 0.0003013 :BIG check (qbig,qrms,qtot) 0.277D-03 0.316D-03 0.301D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95650 DISTAN 0.0001918 :CHARG: CLM CHARGE TOTAL 4.31733 DISTAN 0.0002535 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.371D+01 :INFO : Number of Memory Steps 8 Skipping 55 :INFO : Reduction 1.0004 Expected 0.0098 Next 0.0095 All 0.9998 :INFO : Bounds 0.101D+00 0.200D+00 0.105D+02 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 3.710 RED 1.000 PRED 0.010 NEXT 0.009 :INFO : DMIXM and Projections 0.101D+00 0.949D-02 :DIRP : |BROYD|= 0.592D-05 |PRATT|= 0.266D-03 ANGLE= 46.7 DEGREES :DIRB : |BROYD|= 0.196D-04 |PRATT|= 0.111D-02 ANGLE= 29.7 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8299004 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0570128 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7883374 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929864 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467132 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.905798 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 176.994 0.000 0.000 176.994 partial forces :FOR003: 3.ATOM 3.204 0.000 0.000 -3.204 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 176.994 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.204 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 176.994000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.204000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE539:539. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39196E+00 :EFG001: EFG = 1.02561 *10**21 V / m**2 V20 TOT/SRF= 0.88820 -0.02306 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51280 0.00000 0.00000 -0.51280 0.00000 0.00000 0.00000 -0.51280 0.00000 0.00000 -0.51280 0.00000 0.00000 0.00000 1.02561 0.00000 0.00000 1.02561 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17758E+00 :EFG002: EFG = -4.40204 *10**21 V / m**2 V20 TOT/SRF= -3.81228 -0.01411 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20102 0.00000 0.00000 2.20102 0.00000 0.00000 0.00000 2.20102 0.00000 0.00000 2.20102 0.00000 0.00000 0.00000 -4.40204 0.00000 0.00000 -4.40204 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10569E+00 :EFG003: EFG = -0.03613 *10**21 V / m**2 V20 TOT/SRF= -0.03129 -0.01058 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.01807 0.00000 0.00000 0.01807 0.00000 0.00000 0.00000 0.01807 0.00000 0.00000 0.01807 0.00000 0.00000 0.00000 -0.03613 0.00000 0.00000 -0.03613 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51470E+00 :EFG004: EFG = 1.30639 *10**21 V / m**2 V20 TOT/SRF= 1.13136 -0.01526 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65319 0.00000 0.00000 -0.65319 0.00000 0.00000 0.00000 -0.65319 0.00000 0.00000 -0.65319 0.00000 0.00000 0.00000 1.30639 0.00000 0.00000 1.30639 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 799.290 0.000 0.000 799.290 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.828 0.000 0.000 -100.828 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154211E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154211E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3895947E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3895947E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312557E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312557E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105812E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105812E-01 :DEN : DENSITY INTEGRALS = -7306.473945 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51936 0.20530 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28814 -0.51936 -0.76878 v5,v5c,v5x -0.51954 0.20530 -0.72484 :VZERY:v0,v0c,v0x -0.71390 0.00000 -0.71390 v5,v5c,v5x -0.71390 0.00000 -0.71390 :VZERX:v0,v0c,v0x 0.14899 0.74874 -0.59975 v5,v5c,v5x 0.14899 0.74874 -0.59975 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4945 E(BOTTOM)= -3.532 E(TOP)= -3.457 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5965 E(BOTTOM)= -2.924 E(TOP)= -2.269 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4923664 -3.4923664 -3.4859789 -3.4859789 -3.4832780 :EIG00006: -3.4818668 -2.5410252 -2.5382804 -2.1098151 -2.1096514 :EIG00011: -2.1088475 -2.1088471 -2.1084884 -2.1084884 -2.1084098 :EIG00016: -2.1084098 -2.1070223 -2.1070085 -1.3816476 -1.3252603 :EIG00021: -1.1453944 -1.1453944 -1.1414176 -1.1410823 -1.1410823 :EIG00026: -1.1163384 -0.4274975 -0.3424291 -0.0390066 -0.0390066 :EIG00031: -0.0335306 0.0036112 0.0701792 0.0701792 0.1100126 :EIG00036: 0.1562128 0.1948323 0.1948323 0.2371927 0.2821433 :EIG00041: 0.2821433 0.3489230 0.3751998 0.3973432 0.4213307 :EIG00046: 0.4213307 0.4433070 0.4998345 0.6148158 0.6148158 :EIG00051: 0.6699344 0.6776263 0.7188865 0.7199308 0.7797189 :EIG00056: 0.7978663 0.8171479 0.8670267 0.8670267 0.8750249 :EIG00061: 0.8781211 0.8781211 0.9236880 0.9288239 1.0158120 :EIG00066: 1.0245678 1.0245678 1.1678728 1.2416590 1.2549786 :EIG00071: 1.2549786 1.2791985 1.4457650 1.4483280 1.4510650 :EIG00076: 1.4510650 1.4625297 1.4625297 1.5028955 1.5631516 :EIG00081: 1.6046412 1.6795018 1.7254055 1.7284254 1.7284254 :EIG00086: 1.7948501 1.8117771 1.8117771 1.8267820 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180681 0.226830 2.00000000 :BAN00039: 39 0.205562 0.283326 2.00000000 :BAN00040: 40 0.226704 0.284258 2.00000000 :BAN00041: 41 0.261327 0.315740 2.00000000 :BAN00042: 42 0.283457 0.351443 2.00000000 :BAN00043: 43 0.287357 0.386945 2.00000000 :BAN00044: 44 0.290851 0.397350 2.00000000 :BAN00045: 45 0.346274 0.421821 1.91145683 :BAN00046: 46 0.346274 0.421821 1.87456582 :BAN00047: 47 0.376011 0.508276 0.11831615 :BAN00048: 48 0.376210 0.522696 0.09566120 :BAN00049: 49 0.467997 0.614816 0.00000000 :BAN00050: 50 0.467997 0.614816 0.00000000 :BAN00051: 51 0.659132 0.740985 0.00000000 :BAN00052: 52 0.675985 0.760300 0.00000000 :BAN00053: 53 0.716477 0.785689 0.00000000 Energy to separate low and high energystates: -0.11188 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89797 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49518 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.058156 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3939 6.4430 6.1860 0.0280 2.1283 4.3147 0.0000 1.3090 1.2590 1.1938 2.4242 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0905 -0.3912 6.0632 -3.4477 0.0734 -0.3787 0.0061 -0.6140 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3034 0.1659 0.3798 0.1993 6.1126 0.3296 0.0219 0.2463 :VZZ001: EFG INSIDE SPHERE 1 = 1.086356 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788847 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1708 1.591610.0139 0.0103 0.5472 1.0444 0.0000 2.0029 2.0048 2.0027 4.0034 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0835 -0.3477 0.0108 -0.5217 9.9573 -2.1085 0.0003 -2.3594 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0873 0.1768 1.5808 0.2031 0.0566 0.3115 0.0101 0.3275 :VZZ002: EFG INSIDE SPHERE 2 = -4.371827 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892935 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0359 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5347 5.6114 -1.1421 0.0056 -0.9331 0.0009 -1.1969 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0960 0.0966 0.0800 0.1783 0.1360 0.0089 0.0653 :VZZ003: EFG INSIDE SPHERE 3 = -0.025126 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346699 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3601 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3410 0.0405 -1.1521 0.0117 -1.2814 0.0048 -1.3074 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1426 5.3196 0.0077 0.0096 0.1443 0.0019 0.1044 :VZZ004: EFG INSIDE SPHERE 4 = 1.326788 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.942796490 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4379435018 = 26.1978999965 sum_i Sigma_oo(i)*n(i)/2= 82.0695562687 *n/2= 82.0556051323 :EORB -0.678783799348 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.386903470 Ry :2S 001: 2S -59.312413399 Ry :2PP001: 2P* -51.014506958 Ry :2P 001: 2P -50.097094103 Ry :3S 001: 3S -5.980581009 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 622.291 0.000 0.000 -622.291 :1S 002: 1S -860.211813075 Ry :2S 002: 2S -108.345000527 Ry :2PP002: 2P* -96.701447355 Ry :2P 002: 2P -94.014176951 Ry :3S 002: 3S -13.102428896 Ry :3PP002: 3P* -9.191406415 Ry :3P 002: 3P -8.822370484 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.624 0.000 0.000 97.624 :1S 003: 1S -289.310364915 Ry :2S 003: 2S -29.514403899 Ry :2PP003: 2P* -23.843049866 Ry :2P 003: 2P -23.572014210 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.776937526 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.984033 0.000000 14883.118653 14889.102686 :RTO002: 2 38.999174 0.000000 34991.542241 35030.541414 :RTO003: 3 61.133505 0.000000 6037.072194 6098.205699 :RTO004: 4 23.386704 0.000000 439.212963 462.599667 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8266553 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0572230 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879874 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929345 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466989 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8299004 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0570128 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7883374 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929864 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467132 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008288 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003231 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000401 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000115 :DIS : CHARGE DISTANCE ( 0.0008288 for atom 1 spin 1) 0.0003009 :BIG check (qbig,qrms,qtot) 0.276D-03 0.315D-03 0.301D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95651 DISTAN 0.0001915 :CHARG: CLM CHARGE TOTAL 4.31733 DISTAN 0.0002526 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.366D+01 :INFO : Number of Memory Steps 8 Skipping 56 :INFO : Reduction 0.9976 Expected 0.0095 Next 0.0091 All 0.9967 :INFO : Bounds 0.102D+00 0.200D+00 0.110D+02 0.102D+00 :DIRM : MEMORY 8/8 RESCALE 3.656 RED 0.998 PRED 0.009 NEXT 0.009 :INFO : DMIXM and Projections 0.102D+00 0.906D-02 :DIRP : |BROYD|= 0.176D-04 |PRATT|= 0.262D-03 ANGLE= 40.4 DEGREES :DIRB : |BROYD|= 0.554D-04 |PRATT|= 0.111D-02 ANGLE= 26.9 DEGREES MSEC1 MIXING SCHEME WITH 0.102 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8299052 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0570126 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7883354 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929862 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467132 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.905801 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 176.999 0.000 0.000 176.999 partial forces :FOR003: 3.ATOM 3.204 0.000 0.000 -3.204 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 176.999 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.204 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 176.999000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.204000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE540:540. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39196E+00 :EFG001: EFG = 1.02571 *10**21 V / m**2 V20 TOT/SRF= 0.88829 -0.02306 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51285 0.00000 0.00000 -0.51285 0.00000 0.00000 0.00000 -0.51285 0.00000 0.00000 -0.51285 0.00000 0.00000 0.00000 1.02571 0.00000 0.00000 1.02571 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17758E+00 :EFG002: EFG = -4.40207 *10**21 V / m**2 V20 TOT/SRF= -3.81230 -0.01411 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20103 0.00000 0.00000 2.20103 0.00000 0.00000 0.00000 2.20103 0.00000 0.00000 2.20103 0.00000 0.00000 0.00000 -4.40207 0.00000 0.00000 -4.40207 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10569E+00 :EFG003: EFG = -0.03617 *10**21 V / m**2 V20 TOT/SRF= -0.03133 -0.01058 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.01809 0.00000 0.00000 0.01809 0.00000 0.00000 0.00000 0.01809 0.00000 0.00000 0.01809 0.00000 0.00000 0.00000 -0.03617 0.00000 0.00000 -0.03617 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51470E+00 :EFG004: EFG = 1.30641 *10**21 V / m**2 V20 TOT/SRF= 1.13138 -0.01526 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65320 0.00000 0.00000 -0.65320 0.00000 0.00000 0.00000 -0.65320 0.00000 0.00000 -0.65320 0.00000 0.00000 0.00000 1.30641 0.00000 0.00000 1.30641 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 799.287 0.000 0.000 799.287 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.830 0.000 0.000 -100.830 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154107E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154107E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3895911E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3895911E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312565E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312565E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105809E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105809E-01 :DEN : DENSITY INTEGRALS = -7306.473798 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51936 0.20530 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28814 -0.51936 -0.76878 v5,v5c,v5x -0.51954 0.20530 -0.72484 :VZERY:v0,v0c,v0x -0.71390 0.00000 -0.71390 v5,v5c,v5x -0.71390 0.00000 -0.71390 :VZERX:v0,v0c,v0x 0.14899 0.74874 -0.59975 v5,v5c,v5x 0.14899 0.74874 -0.59975 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4945 E(BOTTOM)= -3.532 E(TOP)= -3.457 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5965 E(BOTTOM)= -2.924 E(TOP)= -2.269 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4923672 -3.4923672 -3.4859797 -3.4859797 -3.4832788 :EIG00006: -3.4818676 -2.5410256 -2.5382807 -2.1098162 -2.1096526 :EIG00011: -2.1088487 -2.1088483 -2.1084896 -2.1084896 -2.1084110 :EIG00016: -2.1084110 -2.1070235 -2.1070097 -1.3816480 -1.3252607 :EIG00021: -1.1453948 -1.1453948 -1.1414179 -1.1410827 -1.1410827 :EIG00026: -1.1163387 -0.4274974 -0.3424293 -0.0390070 -0.0390070 :EIG00031: -0.0335310 0.0036107 0.0701788 0.0701788 0.1100125 :EIG00036: 0.1562128 0.1948321 0.1948321 0.2371925 0.2821432 :EIG00041: 0.2821432 0.3489227 0.3751994 0.3973428 0.4213305 :EIG00046: 0.4213305 0.4433064 0.4998343 0.6148154 0.6148154 :EIG00051: 0.6699344 0.6776261 0.7188864 0.7199307 0.7797186 :EIG00056: 0.7978660 0.8171475 0.8670266 0.8670266 0.8750246 :EIG00061: 0.8781209 0.8781209 0.9236876 0.9288239 1.0158120 :EIG00066: 1.0245678 1.0245678 1.1678727 1.2416588 1.2549785 :EIG00071: 1.2549785 1.2791980 1.4457651 1.4483282 1.4510652 :EIG00076: 1.4510652 1.4625294 1.4625294 1.5028955 1.5631517 :EIG00081: 1.6046412 1.6795017 1.7254056 1.7284255 1.7284255 :EIG00086: 1.7948497 1.8117770 1.8117770 1.8267821 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180681 0.226830 2.00000000 :BAN00039: 39 0.205562 0.283325 2.00000000 :BAN00040: 40 0.226704 0.284258 2.00000000 :BAN00041: 41 0.261327 0.315740 2.00000000 :BAN00042: 42 0.283457 0.351443 2.00000000 :BAN00043: 43 0.287357 0.386944 2.00000000 :BAN00044: 44 0.290851 0.397350 2.00000000 :BAN00045: 45 0.346273 0.421821 1.91145661 :BAN00046: 46 0.346273 0.421821 1.87456597 :BAN00047: 47 0.376011 0.508276 0.11831648 :BAN00048: 48 0.376209 0.522696 0.09566094 :BAN00049: 49 0.467997 0.614815 0.00000000 :BAN00050: 50 0.467997 0.614815 0.00000000 :BAN00051: 51 0.659131 0.740985 0.00000000 :BAN00052: 52 0.675985 0.760300 0.00000000 :BAN00053: 53 0.716477 0.785689 0.00000000 Energy to separate low and high energystates: -0.11188 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89797 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49518 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.058159 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3939 6.4430 6.1860 0.0280 2.1283 4.3147 0.0000 1.3090 1.2590 1.1938 2.4243 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0905 -0.3912 6.0632 -3.4477 0.0734 -0.3787 0.0061 -0.6140 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3034 0.1659 0.3798 0.1993 6.1127 0.3296 0.0219 0.2463 :VZZ001: EFG INSIDE SPHERE 1 = 1.086329 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788848 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1708 1.591610.0139 0.0103 0.5472 1.0444 0.0000 2.0029 2.0048 2.0027 4.0034 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0835 -0.3477 0.0108 -0.5217 9.9573 -2.1085 0.0003 -2.3594 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0873 0.1768 1.5808 0.2031 0.0566 0.3115 0.0101 0.3275 :VZZ002: EFG INSIDE SPHERE 2 = -4.371831 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892935 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0359 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5347 5.6114 -1.1421 0.0056 -0.9331 0.0009 -1.1969 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0960 0.0966 0.0800 0.1783 0.1360 0.0089 0.0653 :VZZ003: EFG INSIDE SPHERE 3 = -0.025135 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346699 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3601 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3410 0.0405 -1.1521 0.0117 -1.2814 0.0048 -1.3074 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1426 5.3196 0.0077 0.0096 0.1443 0.0019 0.1044 :VZZ004: EFG INSIDE SPHERE 4 = 1.326787 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.942847470 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4379435018 = 26.1978999965 sum_i Sigma_oo(i)*n(i)/2= 82.0695562687 *n/2= 82.0556051323 :EORB -0.678783799348 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.386904474 Ry :2S 001: 2S -59.312414912 Ry :2PP001: 2P* -51.014508420 Ry :2P 001: 2P -50.097095569 Ry :3S 001: 3S -5.980581882 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 622.290 0.000 0.000 -622.290 :1S 002: 1S -860.211814957 Ry :2S 002: 2S -108.345002175 Ry :2PP002: 2P* -96.701449040 Ry :2P 002: 2P -94.014178631 Ry :3S 002: 3S -13.102430158 Ry :3PP002: 3P* -9.191407670 Ry :3P 002: 3P -8.822371731 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.626 0.000 0.000 97.626 :1S 003: 1S -289.310365444 Ry :2S 003: 2S -29.514404417 Ry :2PP003: 2P* -23.843050385 Ry :2P 003: 2P -23.572014729 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.776937866 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.984025 0.000000 14883.118638 14889.102663 :RTO002: 2 38.999190 0.000000 34991.542226 35030.541416 :RTO003: 3 61.133506 0.000000 6037.072191 6098.205697 :RTO004: 4 23.386704 0.000000 439.212963 462.599667 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8266492 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0572256 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879879 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929345 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466989 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8299052 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0570126 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7883354 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929862 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467132 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008215 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003211 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000400 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000116 :DIS : CHARGE DISTANCE ( 0.0008215 for atom 1 spin 1) 0.0002985 :BIG check (qbig,qrms,qtot) 0.274D-03 0.312D-03 0.299D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95651 DISTAN 0.0001903 :CHARG: CLM CHARGE TOTAL 4.31733 DISTAN 0.0002506 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.369D+01 :INFO : Number of Memory Steps 8 Skipping 57 :INFO : Reduction 0.9930 Expected 0.0091 Next 0.0099 All 0.9922 :INFO : Bounds 0.102D+00 0.200D+00 0.101D+02 0.102D+00 :DIRM : MEMORY 8/8 RESCALE 3.692 RED 0.993 PRED 0.009 NEXT 0.010 :INFO : DMIXM and Projections 0.102D+00 0.990D-02 :DIRP : |BROYD|= 0.124D-04 |PRATT|= 0.265D-03 ANGLE= 58.1 DEGREES :DIRB : |BROYD|= 0.332D-04 |PRATT|= 0.111D-02 ANGLE= 32.6 DEGREES MSEC1 MIXING SCHEME WITH 0.102 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8299090 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0570122 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7883339 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929864 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467130 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.905802 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 176.997 0.000 0.000 176.997 partial forces :FOR003: 3.ATOM 3.204 0.000 0.000 -3.204 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 176.997 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.204 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 176.997000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.204000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE541:541. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39197E+00 :EFG001: EFG = 1.02575 *10**21 V / m**2 V20 TOT/SRF= 0.88833 -0.02306 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51288 0.00000 0.00000 -0.51288 0.00000 0.00000 0.00000 -0.51288 0.00000 0.00000 -0.51288 0.00000 0.00000 0.00000 1.02575 0.00000 0.00000 1.02575 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17758E+00 :EFG002: EFG = -4.40214 *10**21 V / m**2 V20 TOT/SRF= -3.81237 -0.01411 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20107 0.00000 0.00000 2.20107 0.00000 0.00000 0.00000 2.20107 0.00000 0.00000 2.20107 0.00000 0.00000 0.00000 -4.40214 0.00000 0.00000 -4.40214 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10569E+00 :EFG003: EFG = -0.03620 *10**21 V / m**2 V20 TOT/SRF= -0.03135 -0.01058 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.01810 0.00000 0.00000 0.01810 0.00000 0.00000 0.00000 0.01810 0.00000 0.00000 0.01810 0.00000 0.00000 0.00000 -0.03620 0.00000 0.00000 -0.03620 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51470E+00 :EFG004: EFG = 1.30643 *10**21 V / m**2 V20 TOT/SRF= 1.13140 -0.01526 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65321 0.00000 0.00000 -0.65321 0.00000 0.00000 0.00000 -0.65321 0.00000 0.00000 -0.65321 0.00000 0.00000 0.00000 1.30643 0.00000 0.00000 1.30643 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 799.265 0.000 0.000 799.265 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.827 0.000 0.000 -100.827 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154042E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154042E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3895871E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3895871E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312572E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312572E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105806E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105806E-01 :DEN : DENSITY INTEGRALS = -7306.473677 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51936 0.20530 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28814 -0.51936 -0.76878 v5,v5c,v5x -0.51954 0.20530 -0.72484 :VZERY:v0,v0c,v0x -0.71390 0.00000 -0.71390 v5,v5c,v5x -0.71390 0.00000 -0.71390 :VZERX:v0,v0c,v0x 0.14899 0.74874 -0.59975 v5,v5c,v5x 0.14899 0.74874 -0.59975 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4945 E(BOTTOM)= -3.532 E(TOP)= -3.457 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5965 E(BOTTOM)= -2.924 E(TOP)= -2.269 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4923677 -3.4923677 -3.4859802 -3.4859802 -3.4832793 :EIG00006: -3.4818681 -2.5410257 -2.5382808 -2.1098174 -2.1096538 :EIG00011: -2.1088499 -2.1088495 -2.1084907 -2.1084907 -2.1084122 :EIG00016: -2.1084122 -2.1070246 -2.1070109 -1.3816485 -1.3252612 :EIG00021: -1.1453949 -1.1453949 -1.1414179 -1.1410828 -1.1410828 :EIG00026: -1.1163388 -0.4274973 -0.3424294 -0.0390075 -0.0390075 :EIG00031: -0.0335314 0.0036103 0.0701783 0.0701783 0.1100124 :EIG00036: 0.1562128 0.1948320 0.1948320 0.2371923 0.2821432 :EIG00041: 0.2821432 0.3489226 0.3751991 0.3973424 0.4213304 :EIG00046: 0.4213304 0.4433060 0.4998340 0.6148150 0.6148150 :EIG00051: 0.6699344 0.6776260 0.7188863 0.7199307 0.7797184 :EIG00056: 0.7978659 0.8171474 0.8670266 0.8670266 0.8750244 :EIG00061: 0.8781208 0.8781208 0.9236874 0.9288241 1.0158121 :EIG00066: 1.0245677 1.0245677 1.1678727 1.2416586 1.2549784 :EIG00071: 1.2549784 1.2791975 1.4457651 1.4483284 1.4510654 :EIG00076: 1.4510654 1.4625292 1.4625292 1.5028955 1.5631518 :EIG00081: 1.6046412 1.6795017 1.7254058 1.7284255 1.7284255 :EIG00086: 1.7948493 1.8117770 1.8117770 1.8267822 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180681 0.226830 2.00000000 :BAN00039: 39 0.205562 0.283325 2.00000000 :BAN00040: 40 0.226703 0.284258 2.00000000 :BAN00041: 41 0.261327 0.315739 2.00000000 :BAN00042: 42 0.283457 0.351443 2.00000000 :BAN00043: 43 0.287358 0.386944 2.00000000 :BAN00044: 44 0.290851 0.397350 2.00000000 :BAN00045: 45 0.346273 0.421821 1.91145639 :BAN00046: 46 0.346273 0.421821 1.87456598 :BAN00047: 47 0.376011 0.508276 0.11831676 :BAN00048: 48 0.376209 0.522696 0.09566087 :BAN00049: 49 0.467996 0.614815 0.00000000 :BAN00050: 50 0.467996 0.614815 0.00000000 :BAN00051: 51 0.659131 0.740985 0.00000000 :BAN00052: 52 0.675985 0.760300 0.00000000 :BAN00053: 53 0.716477 0.785689 0.00000000 Energy to separate low and high energystates: -0.11188 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89797 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49518 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.058160 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3939 6.4430 6.1860 0.0280 2.1283 4.3147 0.0000 1.3090 1.2590 1.1938 2.4243 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0905 -0.3912 6.0632 -3.4477 0.0734 -0.3787 0.0061 -0.6140 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3034 0.1659 0.3798 0.1993 6.1127 0.3296 0.0219 0.2463 :VZZ001: EFG INSIDE SPHERE 1 = 1.086338 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788848 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1708 1.591610.0139 0.0103 0.5472 1.0444 0.0000 2.0029 2.0048 2.0027 4.0034 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0835 -0.3477 0.0108 -0.5217 9.9573 -2.1085 0.0003 -2.3594 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0873 0.1768 1.5808 0.2031 0.0566 0.3115 0.0101 0.3275 :VZZ002: EFG INSIDE SPHERE 2 = -4.371843 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892934 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0359 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5347 5.6114 -1.1421 0.0056 -0.9331 0.0009 -1.1969 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0960 0.0966 0.0800 0.1783 0.1360 0.0089 0.0653 :VZZ003: EFG INSIDE SPHERE 3 = -0.025140 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346699 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3601 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3410 0.0405 -1.1521 0.0117 -1.2814 0.0048 -1.3074 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1426 5.3196 0.0077 0.0096 0.1443 0.0019 0.1044 :VZZ004: EFG INSIDE SPHERE 4 = 1.326785 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.942888543 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4379435018 = 26.1978999965 sum_i Sigma_oo(i)*n(i)/2= 82.0695562687 *n/2= 82.0556051323 :EORB -0.678783799348 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.386905308 Ry :2S 001: 2S -59.312416034 Ry :2PP001: 2P* -51.014509515 Ry :2P 001: 2P -50.097096666 Ry :3S 001: 3S -5.980582470 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 622.276 0.000 0.000 -622.276 :1S 002: 1S -860.211816911 Ry :2S 002: 2S -108.345003916 Ry :2PP002: 2P* -96.701450818 Ry :2P 002: 2P -94.014180404 Ry :3S 002: 3S -13.102431394 Ry :3PP002: 3P* -9.191408896 Ry :3P 002: 3P -8.822372945 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.626 0.000 0.000 97.626 :1S 003: 1S -289.310365345 Ry :2S 003: 2S -29.514404411 Ry :2PP003: 2P* -23.843050368 Ry :2P 003: 2P -23.572014713 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.776938275 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.984021 0.000000 14883.118619 14889.102640 :RTO002: 2 38.999204 0.000000 34991.542216 35030.541420 :RTO003: 3 61.133505 0.000000 6037.072186 6098.205691 :RTO004: 4 23.386704 0.000000 439.212963 462.599667 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8266446 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0572272 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879887 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929342 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466991 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8299090 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0570122 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7883339 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929864 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467130 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008163 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003195 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000402 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000116 :DIS : CHARGE DISTANCE ( 0.0008163 for atom 1 spin 1) 0.0002969 :BIG check (qbig,qrms,qtot) 0.272D-03 0.310D-03 0.297D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95651 DISTAN 0.0001897 :CHARG: CLM CHARGE TOTAL 4.31733 DISTAN 0.0002493 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.367D+01 :INFO : Number of Memory Steps 8 Skipping 58 :INFO : Reduction 0.9957 Expected 0.0099 Next 0.0072 All 0.9950 :INFO : Bounds 0.103D+00 0.200D+00 0.139D+02 0.103D+00 :DIRM : MEMORY 8/8 RESCALE 3.669 RED 0.996 PRED 0.010 NEXT 0.007 :INFO : DMIXM and Projections 0.103D+00 0.720D-02 :DIRP : |BROYD|= 0.416D-04 |PRATT|= 0.264D-03 ANGLE= 29.9 DEGREES :DIRB : |BROYD|= 0.134D-03 |PRATT|= 0.111D-02 ANGLE= 31.8 DEGREES MSEC1 MIXING SCHEME WITH 0.103 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8299107 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0570155 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7883305 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929848 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467138 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.905802 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 176.989 0.000 0.000 176.989 partial forces :FOR003: 3.ATOM 3.201 0.000 0.000 -3.201 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 176.989 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.201 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 176.989000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.201000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE542:542. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39197E+00 :EFG001: EFG = 1.02616 *10**21 V / m**2 V20 TOT/SRF= 0.88868 -0.02306 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51308 0.00000 0.00000 -0.51308 0.00000 0.00000 0.00000 -0.51308 0.00000 0.00000 -0.51308 0.00000 0.00000 0.00000 1.02616 0.00000 0.00000 1.02616 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17758E+00 :EFG002: EFG = -4.40195 *10**21 V / m**2 V20 TOT/SRF= -3.81220 -0.01411 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20097 0.00000 0.00000 2.20097 0.00000 0.00000 0.00000 2.20097 0.00000 0.00000 2.20097 0.00000 0.00000 0.00000 -4.40195 0.00000 0.00000 -4.40195 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10569E+00 :EFG003: EFG = -0.03628 *10**21 V / m**2 V20 TOT/SRF= -0.03142 -0.01058 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.01814 0.00000 0.00000 0.01814 0.00000 0.00000 0.00000 0.01814 0.00000 0.00000 0.01814 0.00000 0.00000 0.00000 -0.03628 0.00000 0.00000 -0.03628 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51470E+00 :EFG004: EFG = 1.30643 *10**21 V / m**2 V20 TOT/SRF= 1.13141 -0.01526 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65322 0.00000 0.00000 -0.65322 0.00000 0.00000 0.00000 -0.65322 0.00000 0.00000 -0.65322 0.00000 0.00000 0.00000 1.30643 0.00000 0.00000 1.30643 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 799.360 0.000 0.000 799.360 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.846 0.000 0.000 -100.846 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153865E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153865E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3895911E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3895911E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312570E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312570E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105802E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105802E-01 :DEN : DENSITY INTEGRALS = -7306.473557 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51936 0.20530 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28814 -0.51936 -0.76878 v5,v5c,v5x -0.51954 0.20530 -0.72484 :VZERY:v0,v0c,v0x -0.71390 0.00000 -0.71390 v5,v5c,v5x -0.71390 0.00000 -0.71390 :VZERX:v0,v0c,v0x 0.14899 0.74874 -0.59975 v5,v5c,v5x 0.14899 0.74874 -0.59975 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4945 E(BOTTOM)= -3.532 E(TOP)= -3.457 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5965 E(BOTTOM)= -2.924 E(TOP)= -2.269 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4923670 -3.4923670 -3.4859795 -3.4859795 -3.4832798 :EIG00006: -3.4818686 -2.5410273 -2.5382825 -2.1098184 -2.1096547 :EIG00011: -2.1088509 -2.1088504 -2.1084917 -2.1084917 -2.1084132 :EIG00016: -2.1084132 -2.1070256 -2.1070118 -1.3816482 -1.3252607 :EIG00021: -1.1453964 -1.1453964 -1.1414194 -1.1410844 -1.1410844 :EIG00026: -1.1163401 -0.4274975 -0.3424298 -0.0390071 -0.0390071 :EIG00031: -0.0335312 0.0036106 0.0701788 0.0701788 0.1100126 :EIG00036: 0.1562134 0.1948321 0.1948321 0.2371933 0.2821431 :EIG00041: 0.2821431 0.3489227 0.3751992 0.3973435 0.4213305 :EIG00046: 0.4213305 0.4433070 0.4998341 0.6148147 0.6148147 :EIG00051: 0.6699341 0.6776253 0.7188862 0.7199302 0.7797173 :EIG00056: 0.7978649 0.8171461 0.8670258 0.8670258 0.8750239 :EIG00061: 0.8781198 0.8781198 0.9236872 0.9288239 1.0158115 :EIG00066: 1.0245677 1.0245677 1.1678728 1.2416587 1.2549783 :EIG00071: 1.2549783 1.2791970 1.4457651 1.4483282 1.4510655 :EIG00076: 1.4510655 1.4625291 1.4625291 1.5028953 1.5631516 :EIG00081: 1.6046412 1.6795015 1.7254055 1.7284253 1.7284253 :EIG00086: 1.7948492 1.8117768 1.8117768 1.8267817 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180682 0.226830 2.00000000 :BAN00039: 39 0.205562 0.283325 2.00000000 :BAN00040: 40 0.226704 0.284258 2.00000000 :BAN00041: 41 0.261328 0.315740 2.00000000 :BAN00042: 42 0.283458 0.351443 2.00000000 :BAN00043: 43 0.287358 0.386944 2.00000000 :BAN00044: 44 0.290851 0.397351 2.00000000 :BAN00045: 45 0.346273 0.421821 1.91145712 :BAN00046: 46 0.346273 0.421821 1.87456533 :BAN00047: 47 0.376011 0.508276 0.11831730 :BAN00048: 48 0.376209 0.522696 0.09566025 :BAN00049: 49 0.467997 0.614815 0.00000000 :BAN00050: 50 0.467997 0.614815 0.00000000 :BAN00051: 51 0.659131 0.740984 0.00000000 :BAN00052: 52 0.675984 0.760299 0.00000000 :BAN00053: 53 0.716477 0.785688 0.00000000 Energy to separate low and high energystates: -0.11188 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89797 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49518 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.058156 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3939 6.4430 6.1860 0.0280 2.1283 4.3147 0.0000 1.3090 1.2590 1.1938 2.4243 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0905 -0.3912 6.0632 -3.4477 0.0734 -0.3787 0.0061 -0.6140 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3034 0.1659 0.3798 0.1993 6.1127 0.3296 0.0219 0.2463 :VZZ001: EFG INSIDE SPHERE 1 = 1.085931 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788851 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1708 1.591610.0139 0.0103 0.5472 1.0444 0.0000 2.0029 2.0048 2.0027 4.0034 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0835 -0.3477 0.0108 -0.5217 9.9573 -2.1085 0.0003 -2.3594 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0873 0.1768 1.5808 0.2031 0.0566 0.3115 0.0101 0.3275 :VZZ002: EFG INSIDE SPHERE 2 = -4.371818 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892936 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0359 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5347 5.6114 -1.1421 0.0056 -0.9331 0.0009 -1.1969 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0960 0.0966 0.0800 0.1783 0.1360 0.0089 0.0653 :VZZ003: EFG INSIDE SPHERE 3 = -0.025150 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346698 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3601 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3410 0.0405 -1.1521 0.0117 -1.2814 0.0048 -1.3074 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1426 5.3196 0.0077 0.0096 0.1443 0.0019 0.1044 :VZZ004: EFG INSIDE SPHERE 4 = 1.326793 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.942917340 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4379435018 = 26.1978999965 sum_i Sigma_oo(i)*n(i)/2= 82.0695562687 *n/2= 82.0556051323 :EORB -0.678783799348 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.386905208 Ry :2S 001: 2S -59.312416528 Ry :2PP001: 2P* -51.014509955 Ry :2P 001: 2P -50.097097110 Ry :3S 001: 3S -5.980582251 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 622.340 0.000 0.000 -622.340 :1S 002: 1S -860.211817996 Ry :2S 002: 2S -108.345004724 Ry :2PP002: 2P* -96.701451658 Ry :2P 002: 2P -94.014181240 Ry :3S 002: 3S -13.102432360 Ry :3PP002: 3P* -9.191409868 Ry :3P 002: 3P -8.822373923 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.636 0.000 0.000 97.636 :1S 003: 1S -289.310368266 Ry :2S 003: 2S -29.514406938 Ry :2PP003: 2P* -23.843052942 Ry :2P 003: 2P -23.572017284 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.776937903 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.984010 0.000000 14883.118649 14889.102659 :RTO002: 2 38.999227 0.000000 34991.542215 35030.541441 :RTO003: 3 61.133518 0.000000 6037.072195 6098.205712 :RTO004: 4 23.386703 0.000000 439.212963 462.599666 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8266471 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0572228 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879913 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929356 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466983 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8299107 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0570155 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7883305 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929848 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467138 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008095 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003136 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000381 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000127 :DIS : CHARGE DISTANCE ( 0.0008095 for atom 1 spin 1) 0.0002935 :BIG check (qbig,qrms,qtot) 0.270D-03 0.307D-03 0.293D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95652 DISTAN 0.0001866 :CHARG: CLM CHARGE TOTAL 4.31733 DISTAN 0.0002465 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.370D+01 :INFO : Number of Memory Steps 8 Skipping 59 :INFO : Reduction 0.9862 Expected 0.0072 Next 0.0070 All 0.9883 :INFO : Bounds 0.104D+00 0.200D+00 0.144D+02 0.104D+00 :DIRM : MEMORY 8/8 RESCALE 3.703 RED 0.986 PRED 0.007 NEXT 0.007 :INFO : DMIXM and Projections 0.104D+00 0.696D-02 :DIRP : |BROYD|= 0.168D-04 |PRATT|= 0.265D-03 ANGLE= 23.3 DEGREES :DIRB : |BROYD|= 0.587D-04 |PRATT|= 0.111D-02 ANGLE= 23.8 DEGREES MSEC1 MIXING SCHEME WITH 0.104 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8299122 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0570169 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7883287 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929844 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467139 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.905801 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 177.020 0.000 0.000 177.020 partial forces :FOR003: 3.ATOM 3.210 0.000 0.000 -3.210 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 177.020 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.210 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 177.020000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.210000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE543:543. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39197E+00 :EFG001: EFG = 1.02626 *10**21 V / m**2 V20 TOT/SRF= 0.88876 -0.02306 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51313 0.00000 0.00000 -0.51313 0.00000 0.00000 0.00000 -0.51313 0.00000 0.00000 -0.51313 0.00000 0.00000 0.00000 1.02626 0.00000 0.00000 1.02626 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17758E+00 :EFG002: EFG = -4.40184 *10**21 V / m**2 V20 TOT/SRF= -3.81211 -0.01411 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20092 0.00000 0.00000 2.20092 0.00000 0.00000 0.00000 2.20092 0.00000 0.00000 2.20092 0.00000 0.00000 0.00000 -4.40184 0.00000 0.00000 -4.40184 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10569E+00 :EFG003: EFG = -0.03631 *10**21 V / m**2 V20 TOT/SRF= -0.03144 -0.01058 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.01815 0.00000 0.00000 0.01815 0.00000 0.00000 0.00000 0.01815 0.00000 0.00000 0.01815 0.00000 0.00000 0.00000 -0.03631 0.00000 0.00000 -0.03631 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51470E+00 :EFG004: EFG = 1.30644 *10**21 V / m**2 V20 TOT/SRF= 1.13141 -0.01526 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65322 0.00000 0.00000 -0.65322 0.00000 0.00000 0.00000 -0.65322 0.00000 0.00000 -0.65322 0.00000 0.00000 0.00000 1.30644 0.00000 0.00000 1.30644 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 799.375 0.000 0.000 799.375 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.847 0.000 0.000 -100.847 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153781E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153781E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3895911E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3895911E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312572E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312572E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105800E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105800E-01 :DEN : DENSITY INTEGRALS = -7306.473478 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51936 0.20530 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28814 -0.51936 -0.76878 v5,v5c,v5x -0.51954 0.20530 -0.72484 :VZERY:v0,v0c,v0x -0.71390 0.00000 -0.71390 v5,v5c,v5x -0.71390 0.00000 -0.71390 :VZERX:v0,v0c,v0x 0.14899 0.74874 -0.59975 v5,v5c,v5x 0.14899 0.74874 -0.59975 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4945 E(BOTTOM)= -3.532 E(TOP)= -3.457 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5965 E(BOTTOM)= -2.924 E(TOP)= -2.269 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4923666 -3.4923666 -3.4859791 -3.4859791 -3.4832797 :EIG00006: -3.4818685 -2.5410279 -2.5382831 -2.1098192 -2.1096555 :EIG00011: -2.1088517 -2.1088513 -2.1084925 -2.1084925 -2.1084140 :EIG00016: -2.1084140 -2.1070264 -2.1070127 -1.3816486 -1.3252610 :EIG00021: -1.1453971 -1.1453971 -1.1414200 -1.1410850 -1.1410850 :EIG00026: -1.1163406 -0.4274974 -0.3424299 -0.0390074 -0.0390074 :EIG00031: -0.0335315 0.0036102 0.0701785 0.0701785 0.1100128 :EIG00036: 0.1562138 0.1948324 0.1948324 0.2371939 0.2821434 :EIG00041: 0.2821434 0.3489231 0.3751994 0.3973441 0.4213308 :EIG00046: 0.4213308 0.4433075 0.4998340 0.6148147 0.6148147 :EIG00051: 0.6699341 0.6776251 0.7188863 0.7199300 0.7797168 :EIG00056: 0.7978645 0.8171456 0.8670255 0.8670255 0.8750236 :EIG00061: 0.8781194 0.8781194 0.9236870 0.9288241 1.0158114 :EIG00066: 1.0245677 1.0245677 1.1678728 1.2416587 1.2549782 :EIG00071: 1.2549782 1.2791966 1.4457653 1.4483284 1.4510658 :EIG00076: 1.4510658 1.4625289 1.4625289 1.5028952 1.5631517 :EIG00081: 1.6046412 1.6795014 1.7254055 1.7284253 1.7284253 :EIG00086: 1.7948489 1.8117768 1.8117768 1.8267817 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180682 0.226830 2.00000000 :BAN00039: 39 0.205562 0.283326 2.00000000 :BAN00040: 40 0.226704 0.284258 2.00000000 :BAN00041: 41 0.261328 0.315741 2.00000000 :BAN00042: 42 0.283459 0.351443 2.00000000 :BAN00043: 43 0.287358 0.386944 2.00000000 :BAN00044: 44 0.290851 0.397351 2.00000000 :BAN00045: 45 0.346274 0.421821 1.91145723 :BAN00046: 46 0.346274 0.421821 1.87456478 :BAN00047: 47 0.376011 0.508276 0.11831767 :BAN00048: 48 0.376209 0.522696 0.09566032 :BAN00049: 49 0.467997 0.614815 0.00000000 :BAN00050: 50 0.467997 0.614815 0.00000000 :BAN00051: 51 0.659131 0.740984 0.00000000 :BAN00052: 52 0.675984 0.760299 0.00000000 :BAN00053: 53 0.716477 0.785688 0.00000000 Energy to separate low and high energystates: -0.11188 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89797 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49518 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.058152 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3939 6.4430 6.1860 0.0280 2.1283 4.3147 0.0000 1.3090 1.2590 1.1938 2.4243 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0905 -0.3912 6.0632 -3.4477 0.0734 -0.3787 0.0061 -0.6140 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3034 0.1659 0.3798 0.1993 6.1126 0.3296 0.0219 0.2463 :VZZ001: EFG INSIDE SPHERE 1 = 1.085834 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788853 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1708 1.591610.0139 0.0103 0.5472 1.0444 0.0000 2.0029 2.0048 2.0027 4.0034 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0835 -0.3477 0.0108 -0.5217 9.9573 -2.1085 0.0003 -2.3594 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0873 0.1768 1.5808 0.2031 0.0566 0.3115 0.0101 0.3275 :VZZ002: EFG INSIDE SPHERE 2 = -4.371834 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892936 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0359 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5347 5.6114 -1.1421 0.0056 -0.9331 0.0009 -1.1969 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0960 0.0966 0.0800 0.1783 0.1360 0.0089 0.0653 :VZZ003: EFG INSIDE SPHERE 3 = -0.025155 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346698 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3601 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3410 0.0405 -1.1521 0.0117 -1.2814 0.0048 -1.3074 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1426 5.3196 0.0077 0.0096 0.1443 0.0019 0.1044 :VZZ004: EFG INSIDE SPHERE 4 = 1.326791 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.942935993 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4379435018 = 26.1978999965 sum_i Sigma_oo(i)*n(i)/2= 82.0695562687 *n/2= 82.0556051323 :EORB -0.678783799348 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.386905576 Ry :2S 001: 2S -59.312416966 Ry :2PP001: 2P* -51.014510398 Ry :2P 001: 2P -50.097097553 Ry :3S 001: 3S -5.980581959 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 622.352 0.000 0.000 -622.352 :1S 002: 1S -860.211819276 Ry :2S 002: 2S -108.345005805 Ry :2PP002: 2P* -96.701452769 Ry :2P 002: 2P -94.014182346 Ry :3S 002: 3S -13.102433218 Ry :3PP002: 3P* -9.191410724 Ry :3P 002: 3P -8.822374774 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.636 0.000 0.000 97.636 :1S 003: 1S -289.310368933 Ry :2S 003: 2S -29.514407625 Ry :2PP003: 2P* -23.843053627 Ry :2P 003: 2P -23.572017969 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.776938376 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.984002 0.000000 14883.118659 14889.102661 :RTO002: 2 38.999240 0.000000 34991.542222 35030.541462 :RTO003: 3 61.133521 0.000000 6037.072194 6098.205715 :RTO004: 4 23.386703 0.000000 439.212963 462.599667 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8266496 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0572189 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879932 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929362 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466984 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8299122 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0570169 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7883287 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929844 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467139 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008059 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003102 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000374 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000127 :DIS : CHARGE DISTANCE ( 0.0008059 for atom 1 spin 1) 0.0002915 :BIG check (qbig,qrms,qtot) 0.269D-03 0.306D-03 0.292D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95653 DISTAN 0.0001852 :CHARG: CLM CHARGE TOTAL 4.31733 DISTAN 0.0002452 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.388D+01 :INFO : Number of Memory Steps 8 Skipping 60 :INFO : Reduction 0.9936 Expected 0.0070 Next 0.1206 All 0.9945 :INFO : Bounds 0.105D+00 0.200D+00 0.829D+00 0.105D+00 :DIRM : MEMORY 8/8 RESCALE 3.877 RED 0.994 PRED 0.007 NEXT 0.121 :INFO : DMIXM and Projections 0.105D+00 0.121D+00 :DIRP : |BROYD|= 0.247D-02 |PRATT|= 0.277D-03 ANGLE= 24.4 DEGREES :DIRB : |BROYD|= 0.826D-02 |PRATT|= 0.111D-02 ANGLE= 23.2 DEGREES MSEC1 MIXING SCHEME WITH 0.105 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8302971 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0571264 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7880681 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929340 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467229 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.905800 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 177.023 0.000 0.000 177.023 partial forces :FOR003: 3.ATOM 3.211 0.000 0.000 -3.211 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 177.023 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.211 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 177.023000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.211000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE544:544. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39213E+00 :EFG001: EFG = 1.03638 *10**21 V / m**2 V20 TOT/SRF= 0.89753 -0.02307 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51819 0.00000 0.00000 -0.51819 0.00000 0.00000 0.00000 -0.51819 0.00000 0.00000 -0.51819 0.00000 0.00000 0.00000 1.03638 0.00000 0.00000 1.03638 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17756E+00 :EFG002: EFG = -4.38596 *10**21 V / m**2 V20 TOT/SRF= -3.79835 -0.01408 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19298 0.00000 0.00000 2.19298 0.00000 0.00000 0.00000 2.19298 0.00000 0.00000 2.19298 0.00000 0.00000 0.00000 -4.38596 0.00000 0.00000 -4.38596 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10563E+00 :EFG003: EFG = -0.04022 *10**21 V / m**2 V20 TOT/SRF= -0.03483 -0.01066 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02011 0.00000 0.00000 0.02011 0.00000 0.00000 0.00000 0.02011 0.00000 0.00000 0.02011 0.00000 0.00000 0.00000 -0.04022 0.00000 0.00000 -0.04022 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51465E+00 :EFG004: EFG = 1.30778 *10**21 V / m**2 V20 TOT/SRF= 1.13257 -0.01523 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65389 0.00000 0.00000 -0.65389 0.00000 0.00000 0.00000 -0.65389 0.00000 0.00000 -0.65389 0.00000 0.00000 0.00000 1.30778 0.00000 0.00000 1.30778 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 801.179 0.000 0.000 801.179 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.981 0.000 0.000 -100.981 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4140950E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4140950E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3895015E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3895015E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312840E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312840E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105521E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105521E-01 :DEN : DENSITY INTEGRALS = -7306.460163 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51918 0.20525 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28805 -0.51918 -0.76887 v5,v5c,v5x -0.51960 0.20525 -0.72485 :VZERY:v0,v0c,v0x -0.71391 0.00000 -0.71391 v5,v5c,v5x -0.71391 0.00000 -0.71391 :VZERX:v0,v0c,v0x 0.14901 0.74875 -0.59973 v5,v5c,v5x 0.14901 0.74875 -0.59973 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4945 E(BOTTOM)= -3.532 E(TOP)= -3.457 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5965 E(BOTTOM)= -2.924 E(TOP)= -2.269 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4923898 -3.4923898 -3.4860031 -3.4860031 -3.4833264 :EIG00006: -3.4819154 -2.5410999 -2.5383551 -2.1099185 -2.1097549 :EIG00011: -2.1089523 -2.1089519 -2.1085959 -2.1085959 -2.1085174 :EIG00016: -2.1085174 -2.1071300 -2.1071162 -1.3817012 -1.3253128 :EIG00021: -1.1454693 -1.1454693 -1.1414827 -1.1411575 -1.1411575 :EIG00026: -1.1164025 -0.4274824 -0.3424429 -0.0390581 -0.0390581 :EIG00031: -0.0335798 0.0035555 0.0701278 0.0701278 0.1100237 :EIG00036: 0.1562396 0.1948424 0.1948424 0.2372212 0.2821526 :EIG00041: 0.2821526 0.3489279 0.3751883 0.3973517 0.4213355 :EIG00046: 0.4213355 0.4433061 0.4998172 0.6147842 0.6147842 :EIG00051: 0.6699317 0.6775934 0.7188821 0.7199120 0.7796529 :EIG00056: 0.7978142 0.8170813 0.8669944 0.8669944 0.8749843 :EIG00061: 0.8780736 0.8780736 0.9236536 0.9288404 1.0158006 :EIG00066: 1.0245664 1.0245664 1.1678724 1.2416518 1.2549682 :EIG00071: 1.2549682 1.2791385 1.4457788 1.4483516 1.4510939 :EIG00076: 1.4510939 1.4625021 1.4625021 1.5028919 1.5631597 :EIG00081: 1.6046418 1.6794921 1.7254153 1.7284280 1.7284280 :EIG00086: 1.7947994 1.8117692 1.8117692 1.8267854 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180712 0.226840 2.00000000 :BAN00039: 39 0.205572 0.283325 2.00000000 :BAN00040: 40 0.226718 0.284257 2.00000000 :BAN00041: 41 0.261352 0.315754 2.00000000 :BAN00042: 42 0.283489 0.351444 2.00000000 :BAN00043: 43 0.287397 0.386932 2.00000000 :BAN00044: 44 0.290872 0.397359 2.00000000 :BAN00045: 45 0.346272 0.421826 1.91144938 :BAN00046: 46 0.346272 0.421826 1.87454324 :BAN00047: 47 0.375998 0.508264 0.11836383 :BAN00048: 48 0.376196 0.522685 0.09564354 :BAN00049: 49 0.467990 0.614784 0.00000000 :BAN00050: 50 0.467990 0.614784 0.00000000 :BAN00051: 51 0.659103 0.740958 0.00000000 :BAN00052: 52 0.675953 0.760267 0.00000000 :BAN00053: 53 0.716484 0.785660 0.00000000 Energy to separate low and high energystates: -0.11193 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89797 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49518 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.058131 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3939 6.4430 6.1861 0.0280 2.1283 4.3147 0.0000 1.3090 1.2588 1.1939 2.4244 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0904 -0.3912 6.0632 -3.4477 0.0734 -0.3787 0.0061 -0.6140 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3034 0.1660 0.3798 0.1993 6.1128 0.3296 0.0219 0.2463 :VZZ001: EFG INSIDE SPHERE 1 = 1.077061 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788984 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1708 1.591710.0139 0.0103 0.5472 1.0445 0.0000 2.0029 2.0048 2.0027 4.0034 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0836 -0.3477 0.0108 -0.5218 9.9573 -2.1086 0.0003 -2.3596 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0872 0.1768 1.5809 0.2031 0.0566 0.3116 0.0101 0.3275 :VZZ002: EFG INSIDE SPHERE 2 = -4.372305 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892971 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1839 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0359 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5348 5.6114 -1.1422 0.0056 -0.9330 0.0009 -1.1969 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0960 0.0966 0.0800 0.1783 0.1360 0.0089 0.0653 :VZZ003: EFG INSIDE SPHERE 3 = -0.025888 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346707 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3601 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3410 0.0405 -1.1522 0.0117 -1.2815 0.0048 -1.3075 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1426 5.3196 0.0077 0.0096 0.1443 0.0019 0.1044 :VZZ004: EFG INSIDE SPHERE 4 = 1.326601 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.947048080 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4379435018 = 26.1978999965 sum_i Sigma_oo(i)*n(i)/2= 82.0695562687 *n/2= 82.0556051323 :EORB -0.678783799348 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.387024013 Ry :2S 001: 2S -59.312566822 Ry :2PP001: 2P* -51.014658525 Ry :2P 001: 2P -50.097245790 Ry :3S 001: 3S -5.980623857 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 623.759 0.000 0.000 -623.759 :1S 002: 1S -860.211962450 Ry :2S 002: 2S -108.345126580 Ry :2PP002: 2P* -96.701576535 Ry :2P 002: 2P -94.014305711 Ry :3S 002: 3S -13.102539873 Ry :3PP002: 3P* -9.191517039 Ry :3P 002: 3P -8.822480791 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.727 0.000 0.000 97.727 :1S 003: 1S -289.310450377 Ry :2S 003: 2S -29.514491818 Ry :2PP003: 2P* -23.843137563 Ry :2P 003: 2P -23.572101911 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777007757 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983078 0.000000 14883.119459 14889.102537 :RTO002: 2 39.000994 0.000000 34991.542250 35030.543244 :RTO003: 3 61.133837 0.000000 6037.072022 6098.205859 :RTO004: 4 23.386748 0.000000 439.212987 462.599735 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8263426 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0571979 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7881248 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929703 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467073 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8302971 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0571264 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7880681 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929340 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467229 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000641 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000496 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000316 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000186 :DIS : CHARGE DISTANCE ( 0.0000641 for atom 1 spin 1) 0.0000410 :BIG check (qbig,qrms,qtot) 0.214D-04 0.315D-04 0.410D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95713 DISTAN 0.0000496 :CHARG: CLM CHARGE TOTAL 4.31734 DISTAN 0.0000209 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.349D+01 :INFO : Number of Memory Steps 8 Skipping 61 :INFO : Reduction 0.1988 Expected 0.1206 Next 0.9813 All 0.1027 :INFO : Bounds 0.200D+00 0.200D+00 0.102D+00 0.102D+00 :DIRM : MEMORY 8/8 RESCALE 3.490 RED 0.199 PRED 0.121 NEXT 0.981 :INFO : DMIXM and Projections 0.102D+00 0.981D+00 :DIRP : |BROYD|= 0.916D-04 |PRATT|= 0.651D-04 ANGLE= 17.9 DEGREES :DIRB : |BROYD|= 0.147D-03 |PRATT|= 0.110D-03 ANGLE= 21.5 DEGREES MSEC1 MIXING SCHEME WITH 0.102 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8302621 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0571356 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7880745 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929371 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467217 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.905801 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 177.420 0.000 0.000 177.420 partial forces :FOR003: 3.ATOM 3.254 0.000 0.000 -3.254 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 177.420 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.254 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 177.420000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.254000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE545:545. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39214E+00 :EFG001: EFG = 1.03544 *10**21 V / m**2 V20 TOT/SRF= 0.89672 -0.02307 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51772 0.00000 0.00000 -0.51772 0.00000 0.00000 0.00000 -0.51772 0.00000 0.00000 -0.51772 0.00000 0.00000 0.00000 1.03544 0.00000 0.00000 1.03544 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17756E+00 :EFG002: EFG = -4.38473 *10**21 V / m**2 V20 TOT/SRF= -3.79729 -0.01407 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19236 0.00000 0.00000 2.19236 0.00000 0.00000 0.00000 2.19236 0.00000 0.00000 2.19236 0.00000 0.00000 0.00000 -4.38473 0.00000 0.00000 -4.38473 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10563E+00 :EFG003: EFG = -0.04006 *10**21 V / m**2 V20 TOT/SRF= -0.03469 -0.01066 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02003 0.00000 0.00000 0.02003 0.00000 0.00000 0.00000 0.02003 0.00000 0.00000 0.02003 0.00000 0.00000 0.00000 -0.04006 0.00000 0.00000 -0.04006 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51465E+00 :EFG004: EFG = 1.30763 *10**21 V / m**2 V20 TOT/SRF= 1.13244 -0.01523 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65382 0.00000 0.00000 -0.65382 0.00000 0.00000 0.00000 -0.65382 0.00000 0.00000 -0.65382 0.00000 0.00000 0.00000 1.30763 0.00000 0.00000 1.30763 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 800.914 0.000 0.000 800.914 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.904 0.000 0.000 -100.904 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4141366E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4141366E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3895355E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3895355E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312790E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312790E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105542E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105542E-01 :DEN : DENSITY INTEGRALS = -7306.460951 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51917 0.20524 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28804 -0.51917 -0.76887 v5,v5c,v5x -0.51960 0.20524 -0.72485 :VZERY:v0,v0c,v0x -0.71391 0.00000 -0.71391 v5,v5c,v5x -0.71391 0.00000 -0.71391 :VZERX:v0,v0c,v0x 0.14901 0.74875 -0.59973 v5,v5c,v5x 0.14901 0.74875 -0.59973 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4945 E(BOTTOM)= -3.532 E(TOP)= -3.457 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5965 E(BOTTOM)= -2.924 E(TOP)= -2.269 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4923814 -3.4923814 -3.4859947 -3.4859947 -3.4833171 :EIG00006: -3.4819061 -2.5411015 -2.5383566 -2.1099101 -2.1097465 :EIG00011: -2.1089439 -2.1089435 -2.1085878 -2.1085878 -2.1085093 :EIG00016: -2.1085093 -2.1071221 -2.1071083 -1.3817074 -1.3253196 :EIG00021: -1.1454711 -1.1454711 -1.1414844 -1.1411593 -1.1411593 :EIG00026: -1.1164046 -0.4274778 -0.3424391 -0.0390645 -0.0390645 :EIG00031: -0.0335848 0.0035494 0.0701212 0.0701212 0.1100269 :EIG00036: 0.1562440 0.1948488 0.1948488 0.2372288 0.2821585 :EIG00041: 0.2821585 0.3489354 0.3751936 0.3973596 0.4213418 :EIG00046: 0.4213418 0.4433140 0.4998179 0.6147882 0.6147882 :EIG00051: 0.6699330 0.6775928 0.7188863 0.7199110 0.7796502 :EIG00056: 0.7978126 0.8170790 0.8669934 0.8669934 0.8749831 :EIG00061: 0.8780724 0.8780724 0.9236523 0.9288434 1.0158016 :EIG00066: 1.0245674 1.0245674 1.1678725 1.2416528 1.2549686 :EIG00071: 1.2549686 1.2791366 1.4457822 1.4483543 1.4510954 :EIG00076: 1.4510954 1.4625013 1.4625013 1.5028916 1.5631620 :EIG00081: 1.6046407 1.6794912 1.7254169 1.7284283 1.7284283 :EIG00086: 1.7947947 1.8117699 1.8117699 1.8267881 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180717 0.226844 2.00000000 :BAN00039: 39 0.205578 0.283331 2.00000000 :BAN00040: 40 0.226724 0.284262 2.00000000 :BAN00041: 41 0.261359 0.315762 2.00000000 :BAN00042: 42 0.283496 0.351452 2.00000000 :BAN00043: 43 0.287403 0.386937 2.00000000 :BAN00044: 44 0.290875 0.397367 2.00000000 :BAN00045: 45 0.346280 0.421832 1.91144904 :BAN00046: 46 0.346280 0.421832 1.87453775 :BAN00047: 47 0.376006 0.508268 0.11836482 :BAN00048: 48 0.376204 0.522689 0.09564839 :BAN00049: 49 0.467997 0.614788 0.00000000 :BAN00050: 50 0.467997 0.614788 0.00000000 :BAN00051: 51 0.659101 0.740959 0.00000000 :BAN00052: 52 0.675952 0.760267 0.00000000 :BAN00053: 53 0.716487 0.785659 0.00000000 Energy to separate low and high energystates: -0.11194 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89797 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49474 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.060697 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3938 6.4427 6.1890 0.0280 2.1281 4.3146 0.0000 1.3124 1.2600 1.1918 2.4249 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0904 -0.3911 6.0632 -3.4477 0.0734 -0.3787 0.0061 -0.6140 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3034 0.1660 0.3795 0.1992 6.1156 0.3294 0.0219 0.2462 :VZZ001: EFG INSIDE SPHERE 1 = 0.965950 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788068 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1708 1.590810.0139 0.0103 0.5468 1.0440 0.0000 2.0030 2.0048 2.0027 4.0034 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0836 -0.3477 0.0108 -0.5218 9.9573 -2.1086 0.0003 -2.3596 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0872 0.1766 1.5800 0.2030 0.0566 0.3112 0.0101 0.3274 :VZZ002: EFG INSIDE SPHERE 2 = -4.352353 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892677 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1836 0.0098 1.9025 3.8054 0.0000 0.0234 0.0320 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5348 5.6114 -1.1422 0.0056 -0.9330 0.0009 -1.1969 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0960 0.0965 0.0799 0.1780 0.1355 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.030118 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346615 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3601 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3410 0.0405 -1.1522 0.0117 -1.2815 0.0048 -1.3075 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1422 5.3195 0.0077 0.0096 0.1438 0.0019 0.1040 :VZZ004: EFG INSIDE SPHERE 4 = 1.328190 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.950645098 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4685188969 = 26.2007204154 sum_i Sigma_oo(i)*n(i)/2= 82.0872400556 *n/2= 82.0516937808 :EORB -0.673714340654 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.387020095 Ry :2S 001: 2S -59.312560188 Ry :2PP001: 2P* -51.014652263 Ry :2P 001: 2P -50.097239494 Ry :3S 001: 3S -5.980615019 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 623.615 0.000 0.000 -623.615 :1S 002: 1S -860.211950064 Ry :2S 002: 2S -108.345115540 Ry :2PP002: 2P* -96.701565273 Ry :2P 002: 2P -94.014294480 Ry :3S 002: 3S -13.102531359 Ry :3PP002: 3P* -9.191508570 Ry :3P 002: 3P -8.822472379 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.675 0.000 0.000 97.675 :1S 003: 1S -289.310449551 Ry :2S 003: 2S -29.514491245 Ry :2PP003: 2P* -23.843136954 Ry :2P 003: 2P -23.572101306 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777014679 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.982708 0.000000 14883.119716 14889.102425 :RTO002: 2 38.999107 0.000000 34991.542330 35030.541437 :RTO003: 3 61.133208 0.000000 6037.072041 6098.205250 :RTO004: 4 23.386626 0.000000 439.212986 462.599612 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8238142 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0597642 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7872081 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8926769 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466152 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8302621 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0571356 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7880745 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929371 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467217 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0018430 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008102 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002026 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000833 :DIS : CHARGE DISTANCE ( 0.0018430 for atom 1 spin 1) 0.0007348 :BIG check (qbig,qrms,qtot) 0.614D-03 0.716D-03 0.735D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95709 DISTAN 0.0002854 :CHARG: CLM CHARGE TOTAL 4.31734 DISTAN 0.0004665 :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.352D+01 :INFO : Number of Memory Steps 8 Skipping 62 :INFO : Reduction 16.3145 Expected 0.9813 Next 0.0530 All 18.3174 :INFO : Bounds 0.510D-01 0.200D+00 0.189D+01 0.510D-01 :DIRM : MEMORY 8/8 RESCALE 3.519 RED 16.314 PRED 0.981 NEXT 0.053 :INFO : DMIXM and Projections 0.510D-01 0.530D-01 :DIRP : |BROYD|= 0.607D-04 |PRATT|= 0.189D-03 ANGLE= 129.4 DEGREES :DIRB : |BROYD|= 0.118D-03 |PRATT|= 0.101D-02 ANGLE= 123.8 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8302799 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0571271 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7880743 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929366 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467220 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.904615 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 177.299 0.000 0.000 177.299 partial forces :FOR003: 3.ATOM 3.229 0.000 0.000 -3.229 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 177.299 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.229 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 177.299000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.229000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE546:546. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39213E+00 :EFG001: EFG = 1.03616 *10**21 V / m**2 V20 TOT/SRF= 0.89734 -0.02307 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51808 0.00000 0.00000 -0.51808 0.00000 0.00000 0.00000 -0.51808 0.00000 0.00000 -0.51808 0.00000 0.00000 0.00000 1.03616 0.00000 0.00000 1.03616 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17756E+00 :EFG002: EFG = -4.38585 *10**21 V / m**2 V20 TOT/SRF= -3.79826 -0.01408 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19293 0.00000 0.00000 2.19293 0.00000 0.00000 0.00000 2.19293 0.00000 0.00000 2.19293 0.00000 0.00000 0.00000 -4.38585 0.00000 0.00000 -4.38585 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10563E+00 :EFG003: EFG = -0.04013 *10**21 V / m**2 V20 TOT/SRF= -0.03475 -0.01066 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02007 0.00000 0.00000 0.02007 0.00000 0.00000 0.00000 0.02007 0.00000 0.00000 0.02007 0.00000 0.00000 0.00000 -0.04013 0.00000 0.00000 -0.04013 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51465E+00 :EFG004: EFG = 1.30772 *10**21 V / m**2 V20 TOT/SRF= 1.13252 -0.01523 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65386 0.00000 0.00000 -0.65386 0.00000 0.00000 0.00000 -0.65386 0.00000 0.00000 -0.65386 0.00000 0.00000 0.00000 1.30772 0.00000 0.00000 1.30772 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 801.019 0.000 0.000 801.019 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.947 0.000 0.000 -100.947 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4141246E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4141246E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3895106E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3895106E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312825E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312825E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105531E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105531E-01 :DEN : DENSITY INTEGRALS = -7306.460608 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51918 0.20525 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28805 -0.51918 -0.76887 v5,v5c,v5x -0.51960 0.20525 -0.72485 :VZERY:v0,v0c,v0x -0.71391 0.00000 -0.71391 v5,v5c,v5x -0.71391 0.00000 -0.71391 :VZERX:v0,v0c,v0x 0.14901 0.74875 -0.59973 v5,v5c,v5x 0.14901 0.74875 -0.59973 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4945 E(BOTTOM)= -3.532 E(TOP)= -3.457 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5965 E(BOTTOM)= -2.924 E(TOP)= -2.269 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4923879 -3.4923879 -3.4860012 -3.4860012 -3.4833246 :EIG00006: -3.4819136 -2.5410991 -2.5383542 -2.1099134 -2.1097498 :EIG00011: -2.1089472 -2.1089468 -2.1085909 -2.1085909 -2.1085124 :EIG00016: -2.1085124 -2.1071250 -2.1071113 -1.3817031 -1.3253150 :EIG00021: -1.1454686 -1.1454686 -1.1414821 -1.1411567 -1.1411567 :EIG00026: -1.1164021 -0.4274809 -0.3424414 -0.0390602 -0.0390602 :EIG00031: -0.0335813 0.0035537 0.0701256 0.0701256 0.1100243 :EIG00036: 0.1562405 0.1948438 0.1948438 0.2372228 0.2821541 :EIG00041: 0.2821541 0.3489292 0.3751892 0.3973534 0.4213368 :EIG00046: 0.4213368 0.4433079 0.4998174 0.6147854 0.6147854 :EIG00051: 0.6699322 0.6775935 0.7188834 0.7199119 0.7796530 :EIG00056: 0.7978144 0.8170816 0.8669947 0.8669947 0.8749844 :EIG00061: 0.8780741 0.8780741 0.9236534 0.9288410 1.0158012 :EIG00066: 1.0245667 1.0245667 1.1678723 1.2416521 1.2549684 :EIG00071: 1.2549684 1.2791384 1.4457797 1.4483524 1.4510939 :EIG00076: 1.4510939 1.4625020 1.4625020 1.5028918 1.5631603 :EIG00081: 1.6046413 1.6794918 1.7254157 1.7284280 1.7284280 :EIG00086: 1.7947981 1.8117695 1.8117695 1.8267862 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180713 0.226841 2.00000000 :BAN00039: 39 0.205573 0.283326 2.00000000 :BAN00040: 40 0.226719 0.284258 2.00000000 :BAN00041: 41 0.261353 0.315756 2.00000000 :BAN00042: 42 0.283490 0.351446 2.00000000 :BAN00043: 43 0.287398 0.386933 2.00000000 :BAN00044: 44 0.290873 0.397361 2.00000000 :BAN00045: 45 0.346274 0.421827 1.91144960 :BAN00046: 46 0.346274 0.421827 1.87454223 :BAN00047: 47 0.375999 0.508265 0.11836383 :BAN00048: 48 0.376197 0.522686 0.09564434 :BAN00049: 49 0.467992 0.614785 0.00000000 :BAN00050: 50 0.467992 0.614785 0.00000000 :BAN00051: 51 0.659103 0.740959 0.00000000 :BAN00052: 52 0.675953 0.760267 0.00000000 :BAN00053: 53 0.716485 0.785660 0.00000000 Energy to separate low and high energystates: -0.11193 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89797 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49474 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.060737 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3938 6.4427 6.1890 0.0280 2.1281 4.3146 0.0000 1.3124 1.2600 1.1918 2.4249 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0904 -0.3912 6.0632 -3.4477 0.0734 -0.3787 0.0061 -0.6140 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3034 0.1660 0.3795 0.1992 6.1157 0.3294 0.0219 0.2462 :VZZ001: EFG INSIDE SPHERE 1 = 0.965509 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788060 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1708 1.590810.0139 0.0103 0.5468 1.0440 0.0000 2.0030 2.0048 2.0027 4.0034 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0836 -0.3477 0.0108 -0.5218 9.9573 -2.1086 0.0003 -2.3596 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0872 0.1766 1.5800 0.2030 0.0566 0.3112 0.0101 0.3274 :VZZ002: EFG INSIDE SPHERE 2 = -4.352092 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892673 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1836 0.0098 1.9025 3.8054 0.0000 0.0234 0.0320 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5348 5.6114 -1.1422 0.0056 -0.9330 0.0009 -1.1969 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0960 0.0965 0.0799 0.1780 0.1355 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.030111 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346612 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3601 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3410 0.0405 -1.1522 0.0117 -1.2815 0.0048 -1.3075 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1422 5.3195 0.0077 0.0096 0.1438 0.0019 0.1040 :VZZ004: EFG INSIDE SPHERE 4 = 1.328254 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.950804432 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4685188969 = 26.2007204154 sum_i Sigma_oo(i)*n(i)/2= 82.0872400556 *n/2= 82.0516937808 :EORB -0.673714340654 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.387023428 Ry :2S 001: 2S -59.312564962 Ry :2PP001: 2P* -51.014656817 Ry :2P 001: 2P -50.097244068 Ry :3S 001: 3S -5.980621843 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 623.662 0.000 0.000 -623.662 :1S 002: 1S -860.211954090 Ry :2S 002: 2S -108.345119372 Ry :2PP002: 2P* -96.701569139 Ry :2P 002: 2P -94.014298341 Ry :3S 002: 3S -13.102534609 Ry :3PP002: 3P* -9.191511802 Ry :3P 002: 3P -8.822475595 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.706 0.000 0.000 97.706 :1S 003: 1S -289.310448128 Ry :2S 003: 2S -29.514489721 Ry :2PP003: 2P* -23.843135444 Ry :2P 003: 2P -23.572099794 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777009678 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.982732 0.000000 14883.119542 14889.102274 :RTO002: 2 38.999148 0.000000 34991.542224 35030.541372 :RTO003: 3 61.133203 0.000000 6037.072028 6098.205231 :RTO004: 4 23.386619 0.000000 439.212986 462.599606 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8237652 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0598035 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7872008 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8926728 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466119 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8302799 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0571271 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7880743 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929366 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467220 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0018764 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008179 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002056 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000863 :DIS : CHARGE DISTANCE ( 0.0018764 for atom 1 spin 1) 0.0007465 :BIG check (qbig,qrms,qtot) 0.625D-03 0.728D-03 0.747D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95710 DISTAN 0.0002897 :CHARG: CLM CHARGE TOTAL 4.31734 DISTAN 0.0004740 :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.355D+01 :INFO : Number of Memory Steps 8 Skipping 63 :INFO : Reduction 1.0156 Expected 0.0530 Next 0.0485 All 1.0161 :INFO : Bounds 0.501D-01 0.200D+00 0.206D+01 0.501D-01 :DIRM : MEMORY 8/8 RESCALE 3.550 RED 1.016 PRED 0.053 NEXT 0.049 :INFO : DMIXM and Projections 0.501D-01 0.485D-01 :DIRP : |BROYD|= 0.208D-03 |PRATT|= 0.190D-03 ANGLE= 38.6 DEGREES :DIRB : |BROYD|= 0.576D-03 |PRATT|= 0.101D-02 ANGLE= 60.1 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8302408 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0571563 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7880652 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929365 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467217 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.904625 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 177.357 0.000 0.000 177.357 partial forces :FOR003: 3.ATOM 3.241 0.000 0.000 -3.241 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 177.357 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.241 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 177.357000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.241000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE547:547. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39215E+00 :EFG001: EFG = 1.03414 *10**21 V / m**2 V20 TOT/SRF= 0.89559 -0.02307 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51707 0.00000 0.00000 -0.51707 0.00000 0.00000 0.00000 -0.51707 0.00000 0.00000 -0.51707 0.00000 0.00000 0.00000 1.03414 0.00000 0.00000 1.03414 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17757E+00 :EFG002: EFG = -4.38200 *10**21 V / m**2 V20 TOT/SRF= -3.79492 -0.01407 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19100 0.00000 0.00000 2.19100 0.00000 0.00000 0.00000 2.19100 0.00000 0.00000 2.19100 0.00000 0.00000 0.00000 -4.38200 0.00000 0.00000 -4.38200 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10562E+00 :EFG003: EFG = -0.04006 *10**21 V / m**2 V20 TOT/SRF= -0.03469 -0.01067 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02003 0.00000 0.00000 0.02003 0.00000 0.00000 0.00000 0.02003 0.00000 0.00000 0.02003 0.00000 0.00000 0.00000 -0.04006 0.00000 0.00000 -0.04006 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51464E+00 :EFG004: EFG = 1.30751 *10**21 V / m**2 V20 TOT/SRF= 1.13234 -0.01523 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65376 0.00000 0.00000 -0.65376 0.00000 0.00000 0.00000 -0.65376 0.00000 0.00000 -0.65376 0.00000 0.00000 0.00000 1.30751 0.00000 0.00000 1.30751 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 800.766 0.000 0.000 800.766 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.832 0.000 0.000 -100.832 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4141168E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4141168E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3895818E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3895818E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312731E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312731E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105553E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105553E-01 :DEN : DENSITY INTEGRALS = -7306.461063 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51915 0.20524 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28803 -0.51915 -0.76887 v5,v5c,v5x -0.51961 0.20524 -0.72485 :VZERY:v0,v0c,v0x -0.71391 0.00000 -0.71391 v5,v5c,v5x -0.71391 0.00000 -0.71391 :VZERX:v0,v0c,v0x 0.14901 0.74874 -0.59973 v5,v5c,v5x 0.14901 0.74874 -0.59973 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4945 E(BOTTOM)= -3.532 E(TOP)= -3.457 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5965 E(BOTTOM)= -2.924 E(TOP)= -2.269 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4923706 -3.4923706 -3.4859838 -3.4859838 -3.4833039 :EIG00006: -3.4818929 -2.5411087 -2.5383638 -2.1099078 -2.1097442 :EIG00011: -2.1089418 -2.1089414 -2.1085862 -2.1085862 -2.1085077 :EIG00016: -2.1085077 -2.1071207 -2.1071069 -1.3817174 -1.3253300 :EIG00021: -1.1454786 -1.1454786 -1.1414911 -1.1411668 -1.1411668 :EIG00026: -1.1164117 -0.4274714 -0.3424355 -0.0390746 -0.0390746 :EIG00031: -0.0335931 0.0035393 0.0701110 0.0701110 0.1100322 :EIG00036: 0.1562515 0.1948587 0.1948587 0.2372407 0.2821673 :EIG00041: 0.2821673 0.3489477 0.3752019 0.3973712 0.4213516 :EIG00046: 0.4213516 0.4433251 0.4998181 0.6147924 0.6147924 :EIG00051: 0.6699344 0.6775904 0.7188916 0.7199085 0.7796425 :EIG00056: 0.7978073 0.8170717 0.8669899 0.8669899 0.8749791 :EIG00061: 0.8780676 0.8780676 0.9236491 0.9288486 1.0158021 :EIG00066: 1.0245686 1.0245686 1.1678726 1.2416538 1.2549685 :EIG00071: 1.2549685 1.2791311 1.4457874 1.4483587 1.4510993 :EIG00076: 1.4510993 1.4624989 1.4624989 1.5028910 1.5631655 :EIG00081: 1.6046396 1.6794897 1.7254194 1.7284288 1.7284288 :EIG00086: 1.7947864 1.8117704 1.8117704 1.8267918 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180725 0.226849 2.00000000 :BAN00039: 39 0.205587 0.283340 2.00000000 :BAN00040: 40 0.226734 0.284271 2.00000000 :BAN00041: 41 0.261371 0.315774 2.00000000 :BAN00042: 42 0.283507 0.351465 2.00000000 :BAN00043: 43 0.287414 0.386944 2.00000000 :BAN00044: 44 0.290879 0.397378 2.00000000 :BAN00045: 45 0.346291 0.421842 1.91144691 :BAN00046: 46 0.346291 0.421842 1.87452868 :BAN00047: 47 0.376018 0.508274 0.11836826 :BAN00048: 48 0.376216 0.522695 0.09565616 :BAN00049: 49 0.468008 0.614792 0.00000000 :BAN00050: 50 0.468008 0.614792 0.00000000 :BAN00051: 51 0.659098 0.740959 0.00000000 :BAN00052: 52 0.675950 0.760264 0.00000000 :BAN00053: 53 0.716490 0.785657 0.00000000 Energy to separate low and high energystates: -0.11195 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89798 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49475 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.060621 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3938 6.4427 6.1889 0.0280 2.1281 4.3146 0.0000 1.3124 1.2600 1.1918 2.4248 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0904 -0.3911 6.0632 -3.4477 0.0734 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3034 0.1660 0.3795 0.1992 6.1156 0.3294 0.0219 0.2462 :VZZ001: EFG INSIDE SPHERE 1 = 0.966831 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788087 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1708 1.590810.0139 0.0103 0.5469 1.0440 0.0000 2.0030 2.0048 2.0027 4.0034 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0836 -0.3477 0.0108 -0.5218 9.9573 -2.1086 0.0003 -2.3596 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0872 0.1766 1.5801 0.2030 0.0566 0.3112 0.0101 0.3274 :VZZ002: EFG INSIDE SPHERE 2 = -4.352856 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892686 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1836 0.0098 1.9025 3.8054 0.0000 0.0234 0.0320 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5348 5.6114 -1.1422 0.0056 -0.9330 0.0009 -1.1969 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0960 0.0965 0.0799 0.1781 0.1355 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.030162 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346622 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3601 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3410 0.0405 -1.1521 0.0117 -1.2815 0.0048 -1.3075 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1422 5.3195 0.0077 0.0096 0.1438 0.0019 0.1040 :VZZ004: EFG INSIDE SPHERE 4 = 1.328066 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.950504060 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4685188969 = 26.2007204154 sum_i Sigma_oo(i)*n(i)/2= 82.0872400556 *n/2= 82.0516937808 :EORB -0.673714340654 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.387019478 Ry :2S 001: 2S -59.312557597 Ry :2PP001: 2P* -51.014650086 Ry :2P 001: 2P -50.097237278 Ry :3S 001: 3S -5.980603773 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 623.569 0.000 0.000 -623.569 :1S 002: 1S -860.211948358 Ry :2S 002: 2S -108.345113345 Ry :2PP002: 2P* -96.701563131 Ry :2P 002: 2P -94.014292331 Ry :3S 002: 3S -13.102529569 Ry :3PP002: 3P* -9.191506798 Ry :3P 002: 3P -8.822470626 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.622 0.000 0.000 97.622 :1S 003: 1S -289.310455245 Ry :2S 003: 2S -29.514497197 Ry :2PP003: 2P* -23.843142876 Ry :2P 003: 2P -23.572107232 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777026360 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.982627 0.000000 14883.120100 14889.102727 :RTO002: 2 38.999098 0.000000 34991.542543 35030.541641 :RTO003: 3 61.133231 0.000000 6037.072062 6098.205293 :RTO004: 4 23.386639 0.000000 439.212986 462.599625 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8238967 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0596880 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7872276 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8926861 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466216 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8302408 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0571563 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7880652 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929365 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467217 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0017762 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007819 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001944 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000780 :DIS : CHARGE DISTANCE ( 0.0017762 for atom 1 spin 1) 0.0007076 :BIG check (qbig,qrms,qtot) 0.592D-03 0.690D-03 0.708D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95708 DISTAN 0.0002722 :CHARG: CLM CHARGE TOTAL 4.31734 DISTAN 0.0004507 :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Dynamic rescale 0.358D+01 :INFO : Number of Memory Steps 8 Skipping 64 :INFO : Reduction 0.9452 Expected 0.0485 Next 0.0446 All 0.9506 :INFO : Bounds 0.528D-01 0.200D+00 0.224D+01 0.528D-01 :DIRM : MEMORY 8/8 RESCALE 3.584 RED 0.945 PRED 0.049 NEXT 0.045 :INFO : DMIXM and Projections 0.528D-01 0.446D-01 :DIRP : |BROYD|= 0.175D-03 |PRATT|= 0.190D-03 ANGLE= 40.3 DEGREES :DIRB : |BROYD|= 0.463D-03 |PRATT|= 0.101D-02 ANGLE= 56.7 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8302021 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0571804 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7880582 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929378 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467226 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.904596 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 177.197 0.000 0.000 177.197 partial forces :FOR003: 3.ATOM 3.210 0.000 0.000 -3.210 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 177.197 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.210 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 177.197000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.210000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE548:548. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39217E+00 :EFG001: EFG = 1.03082 *10**21 V / m**2 V20 TOT/SRF= 0.89271 -0.02307 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51541 0.00000 0.00000 -0.51541 0.00000 0.00000 0.00000 -0.51541 0.00000 0.00000 -0.51541 0.00000 0.00000 0.00000 1.03082 0.00000 0.00000 1.03082 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17757E+00 :EFG002: EFG = -4.37935 *10**21 V / m**2 V20 TOT/SRF= -3.79263 -0.01406 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.18968 0.00000 0.00000 2.18968 0.00000 0.00000 0.00000 2.18968 0.00000 0.00000 2.18968 0.00000 0.00000 0.00000 -4.37935 0.00000 0.00000 -4.37935 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10561E+00 :EFG003: EFG = -0.04000 *10**21 V / m**2 V20 TOT/SRF= -0.03464 -0.01067 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02000 0.00000 0.00000 0.02000 0.00000 0.00000 0.00000 0.02000 0.00000 0.00000 0.02000 0.00000 0.00000 0.00000 -0.04000 0.00000 0.00000 -0.04000 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51463E+00 :EFG004: EFG = 1.30729 *10**21 V / m**2 V20 TOT/SRF= 1.13215 -0.01523 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65365 0.00000 0.00000 -0.65365 0.00000 0.00000 0.00000 -0.65365 0.00000 0.00000 -0.65365 0.00000 0.00000 0.00000 1.30729 0.00000 0.00000 1.30729 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 800.491 0.000 0.000 800.491 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.780 0.000 0.000 -100.780 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4141463E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4141463E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3896436E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3896436E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312650E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312650E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105570E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105570E-01 :DEN : DENSITY INTEGRALS = -7306.461114 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51914 0.20523 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28801 -0.51914 -0.76887 v5,v5c,v5x -0.51962 0.20523 -0.72485 :VZERY:v0,v0c,v0x -0.71390 0.00000 -0.71390 v5,v5c,v5x -0.71390 0.00000 -0.71390 :VZERX:v0,v0c,v0x 0.14901 0.74874 -0.59973 v5,v5c,v5x 0.14901 0.74874 -0.59973 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4945 E(BOTTOM)= -3.532 E(TOP)= -3.457 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5965 E(BOTTOM)= -2.924 E(TOP)= -2.269 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4923618 -3.4923618 -3.4859751 -3.4859751 -3.4832851 :EIG00006: -3.4818742 -2.5411151 -2.5383701 -2.1099065 -2.1097429 :EIG00011: -2.1089405 -2.1089401 -2.1085854 -2.1085854 -2.1085069 :EIG00016: -2.1085069 -2.1071200 -2.1071063 -1.3817263 -1.3253392 :EIG00021: -1.1454853 -1.1454853 -1.1414970 -1.1411735 -1.1411735 :EIG00026: -1.1164178 -0.4274654 -0.3424324 -0.0390837 -0.0390837 :EIG00031: -0.0336007 0.0035302 0.0701018 0.0701018 0.1100377 :EIG00036: 0.1562575 0.1948695 0.1948695 0.2372504 0.2821763 :EIG00041: 0.2821763 0.3489627 0.3752120 0.3973800 0.4213623 :EIG00046: 0.4213623 0.4433330 0.4998179 0.6147967 0.6147967 :EIG00051: 0.6699357 0.6775882 0.7188960 0.7199058 0.7796352 :EIG00056: 0.7978024 0.8170646 0.8669865 0.8669865 0.8749753 :EIG00061: 0.8780632 0.8780632 0.9236465 0.9288545 1.0158030 :EIG00066: 1.0245693 1.0245693 1.1678723 1.2416543 1.2549680 :EIG00071: 1.2549680 1.2791261 1.4457913 1.4483623 1.4511029 :EIG00076: 1.4511029 1.4624965 1.4624965 1.5028898 1.5631697 :EIG00081: 1.6046386 1.6794881 1.7254222 1.7284291 1.7284291 :EIG00086: 1.7947784 1.8117702 1.8117702 1.8267964 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180732 0.226854 2.00000000 :BAN00039: 39 0.205597 0.283350 2.00000000 :BAN00040: 40 0.226744 0.284281 2.00000000 :BAN00041: 41 0.261381 0.315785 2.00000000 :BAN00042: 42 0.283519 0.351480 2.00000000 :BAN00043: 43 0.287426 0.386953 2.00000000 :BAN00044: 44 0.290883 0.397387 2.00000000 :BAN00045: 45 0.346304 0.421853 1.91144005 :BAN00046: 46 0.346304 0.421853 1.87452067 :BAN00047: 47 0.376033 0.508279 0.11837038 :BAN00048: 48 0.376231 0.522700 0.09566890 :BAN00049: 49 0.468018 0.614797 0.00000000 :BAN00050: 50 0.468018 0.614797 0.00000000 :BAN00051: 51 0.659094 0.740959 0.00000000 :BAN00052: 52 0.675947 0.760263 0.00000000 :BAN00053: 53 0.716494 0.785655 0.00000000 Energy to separate low and high energystates: -0.11196 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89799 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49476 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.060536 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3938 6.4427 6.1888 0.0280 2.1281 4.3146 0.0000 1.3123 1.2600 1.1918 2.4247 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0904 -0.3911 6.0632 -3.4477 0.0734 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3034 0.1660 0.3795 0.1992 6.1155 0.3294 0.0219 0.2462 :VZZ001: EFG INSIDE SPHERE 1 = 0.970114 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788109 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1708 1.590810.0139 0.0103 0.5469 1.0440 0.0000 2.0030 2.0048 2.0027 4.0034 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0836 -0.3477 0.0108 -0.5219 9.9573 -2.1086 0.0003 -2.3596 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0872 0.1767 1.5801 0.2031 0.0566 0.3112 0.0101 0.3274 :VZZ002: EFG INSIDE SPHERE 2 = -4.353353 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892696 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1836 0.0098 1.9025 3.8054 0.0000 0.0234 0.0320 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5348 5.6114 -1.1422 0.0056 -0.9330 0.0009 -1.1969 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0959 0.0965 0.0799 0.1781 0.1355 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.030201 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346627 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3601 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3411 0.0405 -1.1521 0.0117 -1.2815 0.0048 -1.3075 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1422 5.3195 0.0077 0.0096 0.1438 0.0019 0.1040 :VZZ004: EFG INSIDE SPHERE 4 = 1.327957 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.950345478 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4685188969 = 26.2007204154 sum_i Sigma_oo(i)*n(i)/2= 82.0872400556 *n/2= 82.0516937808 :EORB -0.673714340654 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.387024617 Ry :2S 001: 2S -59.312557804 Ry :2PP001: 2P* -51.014651109 Ry :2P 001: 2P -50.097238225 Ry :3S 001: 3S -5.980592070 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 623.441 0.000 0.000 -623.441 :1S 002: 1S -860.211947966 Ry :2S 002: 2S -108.345112681 Ry :2PP002: 2P* -96.701562510 Ry :2P 002: 2P -94.014291705 Ry :3S 002: 3S -13.102528631 Ry :3PP002: 3P* -9.191505868 Ry :3P 002: 3P -8.822469698 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.582 0.000 0.000 97.582 :1S 003: 1S -289.310459700 Ry :2S 003: 2S -29.514501688 Ry :2PP003: 2P* -23.843147360 Ry :2P 003: 2P -23.572111718 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777035611 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.982543 0.000000 14883.120623 14889.103165 :RTO002: 2 38.999085 0.000000 34991.542824 35030.541909 :RTO003: 3 61.133247 0.000000 6037.072093 6098.205340 :RTO004: 4 23.386647 0.000000 439.212984 462.599631 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8239933 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0596027 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7872496 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8926955 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466271 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8302021 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0571804 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7880582 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929378 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467226 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016992 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007540 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001876 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000745 :DIS : CHARGE DISTANCE ( 0.0016992 for atom 1 spin 1) 0.0006788 :BIG check (qbig,qrms,qtot) 0.566D-03 0.661D-03 0.679D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95704 DISTAN 0.0002579 :CHARG: CLM CHARGE TOTAL 4.31734 DISTAN 0.0004323 :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Dynamic rescale 0.362D+01 :INFO : Number of Memory Steps 8 Skipping 65 :INFO : Reduction 0.9533 Expected 0.0446 Next 0.0356 All 0.9588 :INFO : Bounds 0.550D-01 0.200D+00 0.281D+01 0.550D-01 :DIRM : MEMORY 8/8 RESCALE 3.621 RED 0.953 PRED 0.045 NEXT 0.036 :INFO : DMIXM and Projections 0.550D-01 0.356D-01 :DIRP : |BROYD|= 0.392D-03 |PRATT|= 0.189D-03 ANGLE= 42.7 DEGREES :DIRB : |BROYD|= 0.103D-02 |PRATT|= 0.102D-02 ANGLE= 55.9 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8301113 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0572339 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7880429 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929418 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467258 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.904575 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 177.050 0.000 0.000 177.050 partial forces :FOR003: 3.ATOM 3.198 0.000 0.000 -3.198 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 177.050 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.198 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 177.050000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.198000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE549:549. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39219E+00 :EFG001: EFG = 1.02233 *10**21 V / m**2 V20 TOT/SRF= 0.88536 -0.02307 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51116 0.00000 0.00000 -0.51116 0.00000 0.00000 0.00000 -0.51116 0.00000 0.00000 -0.51116 0.00000 0.00000 0.00000 1.02233 0.00000 0.00000 1.02233 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17757E+00 :EFG002: EFG = -4.37432 *10**21 V / m**2 V20 TOT/SRF= -3.78827 -0.01406 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.18716 0.00000 0.00000 2.18716 0.00000 0.00000 0.00000 2.18716 0.00000 0.00000 2.18716 0.00000 0.00000 0.00000 -4.37432 0.00000 0.00000 -4.37432 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10560E+00 :EFG003: EFG = -0.03990 *10**21 V / m**2 V20 TOT/SRF= -0.03456 -0.01069 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.01995 0.00000 0.00000 0.01995 0.00000 0.00000 0.00000 0.01995 0.00000 0.00000 0.01995 0.00000 0.00000 0.00000 -0.03990 0.00000 0.00000 -0.03990 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51461E+00 :EFG004: EFG = 1.30676 *10**21 V / m**2 V20 TOT/SRF= 1.13169 -0.01522 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65338 0.00000 0.00000 -0.65338 0.00000 0.00000 0.00000 -0.65338 0.00000 0.00000 -0.65338 0.00000 0.00000 0.00000 1.30676 0.00000 0.00000 1.30676 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 799.834 0.000 0.000 799.834 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.709 0.000 0.000 -100.709 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4142475E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4142475E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897804E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897804E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312472E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312472E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105604E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105604E-01 :DEN : DENSITY INTEGRALS = -7306.460990 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51911 0.20522 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28798 -0.51911 -0.76888 v5,v5c,v5x -0.51963 0.20522 -0.72484 :VZERY:v0,v0c,v0x -0.71390 0.00000 -0.71390 v5,v5c,v5x -0.71390 0.00000 -0.71390 :VZERX:v0,v0c,v0x 0.14900 0.74874 -0.59973 v5,v5c,v5x 0.14900 0.74874 -0.59973 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4945 E(BOTTOM)= -3.532 E(TOP)= -3.457 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5965 E(BOTTOM)= -2.924 E(TOP)= -2.269 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4923459 -3.4923459 -3.4859592 -3.4859592 -3.4832411 :EIG00006: -3.4818301 -2.5411278 -2.5383828 -2.1099071 -2.1097434 :EIG00011: -2.1089412 -2.1089407 -2.1085866 -2.1085866 -2.1085081 :EIG00016: -2.1085081 -2.1071216 -2.1071078 -1.3817435 -1.3253569 :EIG00021: -1.1454991 -1.1454991 -1.1415085 -1.1411872 -1.1411872 :EIG00026: -1.1164299 -0.4274539 -0.3424274 -0.0391012 -0.0391012 :EIG00031: -0.0336153 0.0035127 0.0700843 0.0700843 0.1100491 :EIG00036: 0.1562689 0.1948924 0.1948924 0.2372683 0.2821950 :EIG00041: 0.2821950 0.3489962 0.3752347 0.3973956 0.4213853 :EIG00046: 0.4213853 0.4433466 0.4998168 0.6148053 0.6148053 :EIG00051: 0.6699381 0.6775837 0.7189039 0.7198999 0.7796199 :EIG00056: 0.7977924 0.8170498 0.8669797 0.8669797 0.8749671 :EIG00061: 0.8780542 0.8780542 0.9236416 0.9288672 1.0158051 :EIG00066: 1.0245698 1.0245698 1.1678713 1.2416545 1.2549666 :EIG00071: 1.2549666 1.2791161 1.4457981 1.4483688 1.4511101 :EIG00076: 1.4511101 1.4624913 1.4624913 1.5028868 1.5631787 :EIG00081: 1.6046367 1.6794843 1.7254281 1.7284291 1.7284291 :EIG00086: 1.7947626 1.8117692 1.8117692 1.8268060 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180746 0.226862 2.00000000 :BAN00039: 39 0.205617 0.283371 2.00000000 :BAN00040: 40 0.226764 0.284301 2.00000000 :BAN00041: 41 0.261400 0.315806 2.00000000 :BAN00042: 42 0.283543 0.351514 2.00000000 :BAN00043: 43 0.287451 0.386974 2.00000000 :BAN00044: 44 0.290891 0.397403 2.00000000 :BAN00045: 45 0.346333 0.421876 1.91142118 :BAN00046: 46 0.346333 0.421876 1.87450478 :BAN00047: 47 0.376064 0.508291 0.11837391 :BAN00048: 48 0.376262 0.522710 0.09570013 :BAN00049: 49 0.468039 0.614805 0.00000000 :BAN00050: 50 0.468039 0.614805 0.00000000 :BAN00051: 51 0.659085 0.740960 0.00000000 :BAN00052: 52 0.675942 0.760259 0.00000000 :BAN00053: 53 0.716501 0.785650 0.00000000 Energy to separate low and high energystates: -0.11197 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89801 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49478 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.060348 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3938 6.4427 6.1887 0.0280 2.1281 4.3146 0.0000 1.3123 1.2600 1.1919 2.4245 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0904 -0.3911 6.0632 -3.4477 0.0734 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3034 0.1661 0.3795 0.1992 6.1153 0.3295 0.0219 0.2462 :VZZ001: EFG INSIDE SPHERE 1 = 0.979226 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788161 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1708 1.590910.0139 0.0103 0.5469 1.0440 0.0000 2.0030 2.0048 2.0027 4.0034 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0836 -0.3477 0.0107 -0.5219 9.9573 -2.1086 0.0003 -2.3597 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0872 0.1767 1.5801 0.2031 0.0566 0.3113 0.0101 0.3274 :VZZ002: EFG INSIDE SPHERE 2 = -4.354336 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892716 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1837 0.0098 1.9025 3.8054 0.0000 0.0234 0.0320 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5348 5.6114 -1.1422 0.0056 -0.9330 0.0009 -1.1969 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0959 0.0965 0.0799 0.1781 0.1355 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.030290 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346637 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3601 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3411 0.0405 -1.1521 0.0117 -1.2815 0.0048 -1.3075 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1422 5.3195 0.0076 0.0096 0.1438 0.0019 0.1040 :VZZ004: EFG INSIDE SPHERE 4 = 1.327753 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.950056774 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4685188969 = 26.2007204154 sum_i Sigma_oo(i)*n(i)/2= 82.0872400556 *n/2= 82.0516937808 :EORB -0.673714340654 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.387040344 Ry :2S 001: 2S -59.312561142 Ry :2PP001: 2P* -51.014656436 Ry :2P 001: 2P -50.097243367 Ry :3S 001: 3S -5.980567601 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 623.113 0.000 0.000 -623.113 :1S 002: 1S -860.211951128 Ry :2S 002: 2S -108.345115318 Ry :2PP002: 2P* -96.701565245 Ry :2P 002: 2P -94.014294428 Ry :3S 002: 3S -13.102529869 Ry :3PP002: 3P* -9.191507105 Ry :3P 002: 3P -8.822470919 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.523 0.000 0.000 97.523 :1S 003: 1S -289.310469090 Ry :2S 003: 2S -29.514510757 Ry :2PP003: 2P* -23.843156458 Ry :2P 003: 2P -23.572120818 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777052239 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.982357 0.000000 14883.121784 14889.104141 :RTO002: 2 38.999089 0.000000 34991.543428 35030.542518 :RTO003: 3 61.133278 0.000000 6037.072165 6098.205443 :RTO004: 4 23.386660 0.000000 439.212978 462.599638 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8242055 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0594145 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7873014 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8927159 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466371 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8301113 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0572339 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7880429 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929418 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467258 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015282 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006910 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001742 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000693 :DIS : CHARGE DISTANCE ( 0.0015282 for atom 1 spin 1) 0.0006157 :BIG check (qbig,qrms,qtot) 0.509D-03 0.597D-03 0.616D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95696 DISTAN 0.0002269 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0003908 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.366D+01 :INFO : Number of Memory Steps 8 Skipping 66 :INFO : Reduction 0.8921 Expected 0.0356 Next 0.0393 All 0.9032 :INFO : Bounds 0.609D-01 0.200D+00 0.254D+01 0.609D-01 :DIRM : MEMORY 8/8 RESCALE 3.664 RED 0.892 PRED 0.036 NEXT 0.039 :INFO : DMIXM and Projections 0.609D-01 0.393D-01 :DIRP : |BROYD|= 0.252D-04 |PRATT|= 0.187D-03 ANGLE= 37.1 DEGREES :DIRB : |BROYD|= 0.981D-04 |PRATT|= 0.102D-02 ANGLE= 54.5 DEGREES MSEC1 MIXING SCHEME WITH 0.061 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8301069 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0572380 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7880405 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929419 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467261 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.904528 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 176.721 0.000 0.000 176.721 partial forces :FOR003: 3.ATOM 3.186 0.000 0.000 -3.186 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 176.721 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.186 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 176.721000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.186000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE550:550. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39220E+00 :EFG001: EFG = 1.02198 *10**21 V / m**2 V20 TOT/SRF= 0.88506 -0.02307 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51099 0.00000 0.00000 -0.51099 0.00000 0.00000 0.00000 -0.51099 0.00000 0.00000 -0.51099 0.00000 0.00000 0.00000 1.02198 0.00000 0.00000 1.02198 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17757E+00 :EFG002: EFG = -4.37437 *10**21 V / m**2 V20 TOT/SRF= -3.78832 -0.01406 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.18719 0.00000 0.00000 2.18719 0.00000 0.00000 0.00000 2.18719 0.00000 0.00000 2.18719 0.00000 0.00000 0.00000 -4.37437 0.00000 0.00000 -4.37437 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10560E+00 :EFG003: EFG = -0.03996 *10**21 V / m**2 V20 TOT/SRF= -0.03460 -0.01069 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.01998 0.00000 0.00000 0.01998 0.00000 0.00000 0.00000 0.01998 0.00000 0.00000 0.01998 0.00000 0.00000 0.00000 -0.03996 0.00000 0.00000 -0.03996 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51461E+00 :EFG004: EFG = 1.30674 *10**21 V / m**2 V20 TOT/SRF= 1.13167 -0.01522 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65337 0.00000 0.00000 -0.65337 0.00000 0.00000 0.00000 -0.65337 0.00000 0.00000 -0.65337 0.00000 0.00000 0.00000 1.30674 0.00000 0.00000 1.30674 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 799.793 0.000 0.000 799.793 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.718 0.000 0.000 -100.718 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4142566E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4142566E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897854E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897854E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312470E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312470E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105601E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105601E-01 :DEN : DENSITY INTEGRALS = -7306.460928 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51910 0.20522 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28798 -0.51910 -0.76888 v5,v5c,v5x -0.51963 0.20522 -0.72484 :VZERY:v0,v0c,v0x -0.71390 0.00000 -0.71390 v5,v5c,v5x -0.71390 0.00000 -0.71390 :VZERX:v0,v0c,v0x 0.14900 0.74874 -0.59973 v5,v5c,v5x 0.14900 0.74874 -0.59973 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4945 E(BOTTOM)= -3.532 E(TOP)= -3.457 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5965 E(BOTTOM)= -2.924 E(TOP)= -2.269 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4923442 -3.4923442 -3.4859575 -3.4859575 -3.4832371 :EIG00006: -3.4818261 -2.5411290 -2.5383841 -2.1099084 -2.1097448 :EIG00011: -2.1089426 -2.1089421 -2.1085879 -2.1085879 -2.1085094 :EIG00016: -2.1085094 -2.1071228 -2.1071091 -1.3817446 -1.3253581 :EIG00021: -1.1455004 -1.1455004 -1.1415096 -1.1411885 -1.1411885 :EIG00026: -1.1164310 -0.4274535 -0.3424277 -0.0391024 -0.0391024 :EIG00031: -0.0336163 0.0035115 0.0700832 0.0700832 0.1100501 :EIG00036: 0.1562701 0.1948942 0.1948942 0.2372701 0.2821963 :EIG00041: 0.2821963 0.3489991 0.3752366 0.3973973 0.4213873 :EIG00046: 0.4213873 0.4433481 0.4998166 0.6148057 0.6148057 :EIG00051: 0.6699380 0.6775832 0.7189045 0.7198992 0.7796186 :EIG00056: 0.7977915 0.8170484 0.8669792 0.8669792 0.8749663 :EIG00061: 0.8780533 0.8780533 0.9236412 0.9288682 1.0158050 :EIG00066: 1.0245698 1.0245698 1.1678714 1.2416544 1.2549663 :EIG00071: 1.2549663 1.2791152 1.4457984 1.4483689 1.4511108 :EIG00076: 1.4511108 1.4624907 1.4624907 1.5028864 1.5631794 :EIG00081: 1.6046366 1.6794839 1.7254284 1.7284289 1.7284289 :EIG00086: 1.7947615 1.8117690 1.8117690 1.8268064 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180747 0.226862 2.00000000 :BAN00039: 39 0.205618 0.283373 2.00000000 :BAN00040: 40 0.226766 0.284303 2.00000000 :BAN00041: 41 0.261402 0.315808 2.00000000 :BAN00042: 42 0.283545 0.351516 2.00000000 :BAN00043: 43 0.287453 0.386975 2.00000000 :BAN00044: 44 0.290891 0.397405 2.00000000 :BAN00045: 45 0.346336 0.421878 1.91142324 :BAN00046: 46 0.346336 0.421878 1.87450818 :BAN00047: 47 0.376067 0.508292 0.11837897 :BAN00048: 48 0.376265 0.522710 0.09570563 :BAN00049: 49 0.468041 0.614806 0.00000000 :BAN00050: 50 0.468041 0.614806 0.00000000 :BAN00051: 51 0.659084 0.740960 0.00000000 :BAN00052: 52 0.675942 0.760259 0.00000000 :BAN00053: 53 0.716502 0.785649 0.00000000 Energy to separate low and high energystates: -0.11198 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89802 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49479 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.060327 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3938 6.4427 6.1887 0.0280 2.1281 4.3146 0.0000 1.3122 1.2600 1.1919 2.4245 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0904 -0.3911 6.0632 -3.4477 0.0734 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3034 0.1661 0.3795 0.1992 6.1153 0.3295 0.0219 0.2462 :VZZ001: EFG INSIDE SPHERE 1 = 0.979957 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788168 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1708 1.590910.0139 0.0103 0.5469 1.0440 0.0000 2.0030 2.0048 2.0027 4.0034 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0836 -0.3477 0.0107 -0.5219 9.9573 -2.1086 0.0003 -2.3597 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0872 0.1767 1.5802 0.2031 0.0566 0.3113 0.0101 0.3274 :VZZ002: EFG INSIDE SPHERE 2 = -4.354398 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892718 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1837 0.0098 1.9025 3.8054 0.0000 0.0234 0.0320 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5348 5.6114 -1.1422 0.0056 -0.9330 0.0009 -1.1969 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0959 0.0965 0.0799 0.1781 0.1355 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.030305 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346638 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3601 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3411 0.0405 -1.1521 0.0117 -1.2815 0.0048 -1.3075 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1422 5.3195 0.0076 0.0096 0.1438 0.0019 0.1040 :VZZ004: EFG INSIDE SPHERE 4 = 1.327742 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.950052586 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4685188969 = 26.2007204154 sum_i Sigma_oo(i)*n(i)/2= 82.0872400556 *n/2= 82.0516937808 :EORB -0.673714340654 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.387040013 Ry :2S 001: 2S -59.312560304 Ry :2PP001: 2P* -51.014655681 Ry :2P 001: 2P -50.097242604 Ry :3S 001: 3S -5.980565180 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 623.088 0.000 0.000 -623.088 :1S 002: 1S -860.211952461 Ry :2S 002: 2S -108.345116664 Ry :2PP002: 2P* -96.701566585 Ry :2P 002: 2P -94.014295769 Ry :3S 002: 3S -13.102531241 Ry :3PP002: 3P* -9.191508471 Ry :3P 002: 3P -8.822472283 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.531 0.000 0.000 97.531 :1S 003: 1S -289.310470759 Ry :2S 003: 2S -29.514512220 Ry :2PP003: 2P* -23.843157946 Ry :2P 003: 2P -23.572122304 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777053494 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.982338 0.000000 14883.121819 14889.104157 :RTO002: 2 38.999110 0.000000 34991.543421 35030.542531 :RTO003: 3 61.133285 0.000000 6037.072168 6098.205453 :RTO004: 4 23.386661 0.000000 439.212978 462.599639 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8242264 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0593940 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7873088 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8927178 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466378 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8301069 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0572380 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7880405 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929419 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467261 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015110 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006821 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001728 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000690 :DIS : CHARGE DISTANCE ( 0.0015110 for atom 1 spin 1) 0.0006087 :BIG check (qbig,qrms,qtot) 0.504D-03 0.590D-03 0.609D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95696 DISTAN 0.0002242 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0003863 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.371D+01 :INFO : Number of Memory Steps 8 Skipping 67 :INFO : Reduction 0.9882 Expected 0.0393 Next 0.0344 All 0.9884 :INFO : Bounds 0.616D-01 0.200D+00 0.291D+01 0.616D-01 :DIRM : MEMORY 8/8 RESCALE 3.708 RED 0.988 PRED 0.039 NEXT 0.034 :INFO : DMIXM and Projections 0.616D-01 0.344D-01 :DIRP : |BROYD|= 0.485D-03 |PRATT|= 0.189D-03 ANGLE= 33.1 DEGREES :DIRB : |BROYD|= 0.190D-02 |PRATT|= 0.102D-02 ANGLE= 55.2 DEGREES MSEC1 MIXING SCHEME WITH 0.062 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8300302 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0573181 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879939 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929417 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467311 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.904523 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 176.705 0.000 0.000 176.705 partial forces :FOR003: 3.ATOM 3.187 0.000 0.000 -3.187 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 176.705 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.187 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 176.705000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.187000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE551:551. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39225E+00 :EFG001: EFG = 1.01617 *10**21 V / m**2 V20 TOT/SRF= 0.88003 -0.02303 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50809 0.00000 0.00000 -0.50809 0.00000 0.00000 0.00000 -0.50809 0.00000 0.00000 -0.50809 0.00000 0.00000 0.00000 1.01617 0.00000 0.00000 1.01617 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17757E+00 :EFG002: EFG = -4.37392 *10**21 V / m**2 V20 TOT/SRF= -3.78793 -0.01409 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.18696 0.00000 0.00000 2.18696 0.00000 0.00000 0.00000 2.18696 0.00000 0.00000 2.18696 0.00000 0.00000 0.00000 -4.37392 0.00000 0.00000 -4.37392 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10557E+00 :EFG003: EFG = -0.04091 *10**21 V / m**2 V20 TOT/SRF= -0.03543 -0.01072 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02046 0.00000 0.00000 0.02046 0.00000 0.00000 0.00000 0.02046 0.00000 0.00000 0.02046 0.00000 0.00000 0.00000 -0.04091 0.00000 0.00000 -0.04091 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51458E+00 :EFG004: EFG = 1.30642 *10**21 V / m**2 V20 TOT/SRF= 1.13139 -0.01521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65321 0.00000 0.00000 -0.65321 0.00000 0.00000 0.00000 -0.65321 0.00000 0.00000 -0.65321 0.00000 0.00000 0.00000 1.30642 0.00000 0.00000 1.30642 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 799.043 0.000 0.000 799.043 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.809 0.000 0.000 -100.809 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4143739E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4143739E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898853E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898853E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312426E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312426E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105544E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105544E-01 :DEN : DENSITY INTEGRALS = -7306.460085 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51903 0.20520 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28791 -0.51903 -0.76888 v5,v5c,v5x -0.51964 0.20520 -0.72484 :VZERY:v0,v0c,v0x -0.71390 0.00000 -0.71390 v5,v5c,v5x -0.71390 0.00000 -0.71390 :VZERX:v0,v0c,v0x 0.14900 0.74873 -0.59973 v5,v5c,v5x 0.14900 0.74873 -0.59973 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4945 E(BOTTOM)= -3.532 E(TOP)= -3.457 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5965 E(BOTTOM)= -2.924 E(TOP)= -2.269 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4923061 -3.4923061 -3.4859195 -3.4859195 -3.4831620 :EIG00006: -3.4817510 -2.5411561 -2.5384111 -2.1099288 -2.1097652 :EIG00011: -2.1089629 -2.1089625 -2.1086070 -2.1086070 -2.1085285 :EIG00016: -2.1085285 -2.1071415 -2.1071277 -1.3817727 -1.3253866 :EIG00021: -1.1455287 -1.1455287 -1.1415332 -1.1412169 -1.1412169 :EIG00026: -1.1164550 -0.4274408 -0.3424283 -0.0391303 -0.0391303 :EIG00031: -0.0336403 0.0034826 0.0700550 0.0700550 0.1100703 :EIG00036: 0.1562957 0.1949318 0.1949318 0.2373102 0.2822243 :EIG00041: 0.2822243 0.3490560 0.3752749 0.3974358 0.4214281 :EIG00046: 0.4214281 0.4433830 0.4998139 0.6148163 0.6148163 :EIG00051: 0.6699386 0.6775737 0.7189187 0.7198858 0.7795904 :EIG00056: 0.7977719 0.8170202 0.8669665 0.8669665 0.8749501 :EIG00061: 0.8780347 0.8780347 0.9236316 0.9288887 1.0158032 :EIG00066: 1.0245696 1.0245696 1.1678730 1.2416551 1.2549629 :EIG00071: 1.2549629 1.2790947 1.4458075 1.4483742 1.4511251 :EIG00076: 1.4511251 1.4624795 1.4624795 1.5028808 1.5631934 :EIG00081: 1.6046346 1.6794761 1.7254351 1.7284273 1.7284273 :EIG00086: 1.7947371 1.8117662 1.8117662 1.8268156 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180767 0.226871 2.00000000 :BAN00039: 39 0.205651 0.283412 2.00000000 :BAN00040: 40 0.226801 0.284339 2.00000000 :BAN00041: 41 0.261443 0.315853 2.00000000 :BAN00042: 42 0.283591 0.351575 2.00000000 :BAN00043: 43 0.287500 0.387009 2.00000000 :BAN00044: 44 0.290905 0.397443 2.00000000 :BAN00045: 45 0.346387 0.421918 1.91139559 :BAN00046: 46 0.346387 0.421918 1.87446531 :BAN00047: 47 0.376124 0.508312 0.11838649 :BAN00048: 48 0.376322 0.522728 0.09575261 :BAN00049: 49 0.468083 0.614816 0.00000000 :BAN00050: 50 0.468083 0.614816 0.00000000 :BAN00051: 51 0.659066 0.740960 0.00000000 :BAN00052: 52 0.675931 0.760249 0.00000000 :BAN00053: 53 0.716510 0.785640 0.00000000 Energy to separate low and high energystates: -0.11200 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89806 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49483 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059933 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3938 6.4427 6.1883 0.0280 2.1281 4.3146 0.0000 1.3121 1.2601 1.1919 2.4242 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0904 -0.3911 6.0632 -3.4476 0.0733 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3034 0.1661 0.3795 0.1992 6.1149 0.3295 0.0219 0.2463 :VZZ001: EFG INSIDE SPHERE 1 = 0.992077 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788305 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1708 1.591010.0139 0.0103 0.5469 1.0441 0.0000 2.0030 2.0048 2.0027 4.0034 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0836 -0.3477 0.0107 -0.5220 9.9573 -2.1086 0.0003 -2.3598 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0872 0.1767 1.5803 0.2031 0.0566 0.3113 0.0101 0.3275 :VZZ002: EFG INSIDE SPHERE 2 = -4.355720 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892757 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1837 0.0098 1.9025 3.8054 0.0000 0.0234 0.0320 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5349 5.6114 -1.1422 0.0056 -0.9330 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0960 0.0965 0.0799 0.1781 0.1355 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.030598 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346655 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3601 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3411 0.0405 -1.1521 0.0117 -1.2815 0.0048 -1.3075 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1423 5.3196 0.0076 0.0096 0.1438 0.0019 0.1040 :VZZ004: EFG INSIDE SPHERE 4 = 1.327459 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.949865745 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4685188969 = 26.2007204154 sum_i Sigma_oo(i)*n(i)/2= 82.0872400556 *n/2= 82.0516937808 :EORB -0.673714340654 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.387029571 Ry :2S 001: 2S -59.312541494 Ry :2PP001: 2P* -51.014638328 Ry :2P 001: 2P -50.097225114 Ry :3S 001: 3S -5.980515847 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 622.656 0.000 0.000 -622.656 :1S 002: 1S -860.211971535 Ry :2S 002: 2S -108.345135648 Ry :2PP002: 2P* -96.701585495 Ry :2P 002: 2P -94.014314689 Ry :3S 002: 3S -13.102551480 Ry :3PP002: 3P* -9.191528637 Ry :3P 002: 3P -8.822492438 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.606 0.000 0.000 97.606 :1S 003: 1S -289.310504443 Ry :2S 003: 2S -29.514542850 Ry :2PP003: 2P* -23.843188936 Ry :2P 003: 2P -23.572153272 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777085237 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.981954 0.000000 14883.122537 14889.104491 :RTO002: 2 38.999440 0.000000 34991.543352 35030.542792 :RTO003: 3 61.133419 0.000000 6037.072224 6098.205643 :RTO004: 4 23.386694 0.000000 439.212984 462.599678 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8246294 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0589997 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7874451 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8927570 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466552 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8300302 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0573181 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879939 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929417 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467311 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011787 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005137 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001440 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000584 :DIS : CHARGE DISTANCE ( 0.0011787 for atom 1 spin 1) 0.0004737 :BIG check (qbig,qrms,qtot) 0.393D-03 0.458D-03 0.474D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95695 DISTAN 0.0001711 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0003008 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.376D+01 :INFO : Number of Memory Steps 8 Skipping 68 :INFO : Reduction 0.7711 Expected 0.0344 Next 0.0442 All 0.7782 :INFO : Bounds 0.792D-01 0.200D+00 0.226D+01 0.792D-01 :DIRM : MEMORY 8/8 RESCALE 3.756 RED 0.771 PRED 0.034 NEXT 0.044 :INFO : DMIXM and Projections 0.792D-01 0.442D-01 :DIRP : |BROYD|= 0.723D-04 |PRATT|= 0.188D-03 ANGLE= 34.7 DEGREES :DIRB : |BROYD|= 0.321D-03 |PRATT|= 0.102D-02 ANGLE= 56.5 DEGREES MSEC1 MIXING SCHEME WITH 0.079 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8300192 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0573306 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879877 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929409 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467312 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.904427 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 176.387 0.000 0.000 176.387 partial forces :FOR003: 3.ATOM 3.203 0.000 0.000 -3.203 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 176.387 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.203 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 176.387000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.203000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE552:552. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39226E+00 :EFG001: EFG = 1.01537 *10**21 V / m**2 V20 TOT/SRF= 0.87934 -0.02302 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50769 0.00000 0.00000 -0.50769 0.00000 0.00000 0.00000 -0.50769 0.00000 0.00000 -0.50769 0.00000 0.00000 0.00000 1.01537 0.00000 0.00000 1.01537 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17757E+00 :EFG002: EFG = -4.37409 *10**21 V / m**2 V20 TOT/SRF= -3.78807 -0.01410 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.18704 0.00000 0.00000 2.18704 0.00000 0.00000 0.00000 2.18704 0.00000 0.00000 2.18704 0.00000 0.00000 0.00000 -4.37409 0.00000 0.00000 -4.37409 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10557E+00 :EFG003: EFG = -0.04113 *10**21 V / m**2 V20 TOT/SRF= -0.03562 -0.01073 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02056 0.00000 0.00000 0.02056 0.00000 0.00000 0.00000 0.02056 0.00000 0.00000 0.02056 0.00000 0.00000 0.00000 -0.04113 0.00000 0.00000 -0.04113 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51458E+00 :EFG004: EFG = 1.30641 *10**21 V / m**2 V20 TOT/SRF= 1.13139 -0.01521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65321 0.00000 0.00000 -0.65321 0.00000 0.00000 0.00000 -0.65321 0.00000 0.00000 -0.65321 0.00000 0.00000 0.00000 1.30641 0.00000 0.00000 1.30641 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 798.886 0.000 0.000 798.886 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.795 0.000 0.000 -100.795 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4143875E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4143875E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898943E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898943E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312434E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312434E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105529E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105529E-01 :DEN : DENSITY INTEGRALS = -7306.460108 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51901 0.20519 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28790 -0.51901 -0.76889 v5,v5c,v5x -0.51965 0.20519 -0.72484 :VZERY:v0,v0c,v0x -0.71390 0.00000 -0.71390 v5,v5c,v5x -0.71390 0.00000 -0.71390 :VZERX:v0,v0c,v0x 0.14900 0.74873 -0.59973 v5,v5c,v5x 0.14900 0.74873 -0.59973 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4945 E(BOTTOM)= -3.532 E(TOP)= -3.457 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5965 E(BOTTOM)= -2.924 E(TOP)= -2.269 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4922979 -3.4922979 -3.4859113 -3.4859113 -3.4831474 :EIG00006: -3.4817363 -2.5411623 -2.5384173 -2.1099296 -2.1097660 :EIG00011: -2.1089637 -2.1089632 -2.1086075 -2.1086075 -2.1085290 :EIG00016: -2.1085290 -2.1071420 -2.1071282 -1.3817800 -1.3253942 :EIG00021: -1.1455350 -1.1455350 -1.1415387 -1.1412233 -1.1412233 :EIG00026: -1.1164607 -0.4274367 -0.3424268 -0.0391377 -0.0391377 :EIG00031: -0.0336465 0.0034752 0.0700476 0.0700476 0.1100751 :EIG00036: 0.1563015 0.1949401 0.1949401 0.2373189 0.2822309 :EIG00041: 0.2822309 0.3490675 0.3752827 0.3974442 0.4214368 :EIG00046: 0.4214368 0.4433907 0.4998138 0.6148193 0.6148193 :EIG00051: 0.6699392 0.6775718 0.7189222 0.7198832 0.7795841 :EIG00056: 0.7977675 0.8170141 0.8669636 0.8669636 0.8749468 :EIG00061: 0.8780307 0.8780307 0.9236291 0.9288931 1.0158030 :EIG00066: 1.0245701 1.0245701 1.1678734 1.2416560 1.2549625 :EIG00071: 1.2549625 1.2790899 1.4458105 1.4483766 1.4511284 :EIG00076: 1.4511284 1.4624773 1.4624773 1.5028799 1.5631964 :EIG00081: 1.6046340 1.6794747 1.7254366 1.7284274 1.7284274 :EIG00086: 1.7947310 1.8117662 1.8117662 1.8268177 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180773 0.226874 2.00000000 :BAN00039: 39 0.205658 0.283420 2.00000000 :BAN00040: 40 0.226808 0.284347 2.00000000 :BAN00041: 41 0.261452 0.315862 2.00000000 :BAN00042: 42 0.283601 0.351586 2.00000000 :BAN00043: 43 0.287510 0.387016 2.00000000 :BAN00044: 44 0.290908 0.397451 2.00000000 :BAN00045: 45 0.346398 0.421927 1.91139119 :BAN00046: 46 0.346398 0.421927 1.87445784 :BAN00047: 47 0.376136 0.508316 0.11838908 :BAN00048: 48 0.376334 0.522732 0.09576189 :BAN00049: 49 0.468092 0.614819 0.00000000 :BAN00050: 50 0.468092 0.614819 0.00000000 :BAN00051: 51 0.659063 0.740960 0.00000000 :BAN00052: 52 0.675929 0.760247 0.00000000 :BAN00053: 53 0.716512 0.785638 0.00000000 Energy to separate low and high energystates: -0.11201 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89806 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49483 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059859 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3938 6.4427 6.1882 0.0280 2.1281 4.3146 0.0000 1.3121 1.2601 1.1919 2.4241 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0904 -0.3911 6.0632 -3.4476 0.0733 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3034 0.1661 0.3795 0.1993 6.1149 0.3295 0.0219 0.2463 :VZZ001: EFG INSIDE SPHERE 1 = 0.994204 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788327 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1708 1.591110.0139 0.0103 0.5469 1.0441 0.0000 2.0030 2.0048 2.0027 4.0034 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0836 -0.3477 0.0107 -0.5220 9.9573 -2.1086 0.0003 -2.3598 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0872 0.1767 1.5803 0.2031 0.0566 0.3113 0.0101 0.3275 :VZZ002: EFG INSIDE SPHERE 2 = -4.355989 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892765 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1837 0.0098 1.9025 3.8054 0.0000 0.0234 0.0320 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5349 5.6114 -1.1422 0.0056 -0.9330 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0960 0.0965 0.0798 0.1781 0.1355 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.030655 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346660 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3601 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3411 0.0406 -1.1521 0.0117 -1.2815 0.0048 -1.3076 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1423 5.3196 0.0076 0.0096 0.1438 0.0019 0.1040 :VZZ004: EFG INSIDE SPHERE 4 = 1.327379 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.949777493 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4685188969 = 26.2007204154 sum_i Sigma_oo(i)*n(i)/2= 82.0872400556 *n/2= 82.0516937808 :EORB -0.673714340654 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.387025937 Ry :2S 001: 2S -59.312536574 Ry :2PP001: 2P* -51.014633637 Ry :2P 001: 2P -50.097220401 Ry :3S 001: 3S -5.980505729 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 622.562 0.000 0.000 -622.562 :1S 002: 1S -860.211971238 Ry :2S 002: 2S -108.345135515 Ry :2PP002: 2P* -96.701585315 Ry :2P 002: 2P -94.014314515 Ry :3S 002: 3S -13.102552153 Ry :3PP002: 3P* -9.191529305 Ry :3P 002: 3P -8.822493117 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.603 0.000 0.000 97.603 :1S 003: 1S -289.310511409 Ry :2S 003: 2S -29.514549637 Ry :2PP003: 2P* -23.843195747 Ry :2P 003: 2P -23.572160080 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777093812 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.981880 0.000000 14883.122610 14889.104490 :RTO002: 2 38.999463 0.000000 34991.543276 35030.542739 :RTO003: 3 61.133448 0.000000 6037.072224 6098.205672 :RTO004: 4 23.386703 0.000000 439.212985 462.599689 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8247067 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0589257 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7874674 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8927652 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466599 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8300192 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0573306 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879877 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929409 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467312 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011184 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004868 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001372 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000549 :DIS : CHARGE DISTANCE ( 0.0011184 for atom 1 spin 1) 0.0004493 :BIG check (qbig,qrms,qtot) 0.373D-03 0.434D-03 0.449D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95696 DISTAN 0.0001627 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0002856 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.381D+01 :INFO : Number of Memory Steps 8 Skipping 69 :INFO : Reduction 0.9500 Expected 0.0442 Next 0.0328 All 0.9494 :INFO : Bounds 0.834D-01 0.200D+00 0.305D+01 0.834D-01 :DIRM : MEMORY 8/8 RESCALE 3.805 RED 0.950 PRED 0.044 NEXT 0.033 :INFO : DMIXM and Projections 0.834D-01 0.328D-01 :DIRP : |BROYD|= 0.407D-03 |PRATT|= 0.190D-03 ANGLE= 33.8 DEGREES :DIRB : |BROYD|= 0.183D-02 |PRATT|= 0.102D-02 ANGLE= 57.3 DEGREES MSEC1 MIXING SCHEME WITH 0.083 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8299516 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0573996 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879581 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929352 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467312 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.904409 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 176.324 0.000 0.000 176.324 partial forces :FOR003: 3.ATOM 3.192 0.000 0.000 -3.192 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 176.324 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.192 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 176.324000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.192000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE553:553. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39233E+00 :EFG001: EFG = 1.00947 *10**21 V / m**2 V20 TOT/SRF= 0.87423 -0.02299 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50474 0.00000 0.00000 -0.50474 0.00000 0.00000 0.00000 -0.50474 0.00000 0.00000 -0.50474 0.00000 0.00000 0.00000 1.00947 0.00000 0.00000 1.00947 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17758E+00 :EFG002: EFG = -4.37397 *10**21 V / m**2 V20 TOT/SRF= -3.78797 -0.01411 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.18699 0.00000 0.00000 2.18699 0.00000 0.00000 0.00000 2.18699 0.00000 0.00000 2.18699 0.00000 0.00000 0.00000 -4.37397 0.00000 0.00000 -4.37397 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10553E+00 :EFG003: EFG = -0.04231 *10**21 V / m**2 V20 TOT/SRF= -0.03664 -0.01077 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02115 0.00000 0.00000 0.02115 0.00000 0.00000 0.00000 0.02115 0.00000 0.00000 0.02115 0.00000 0.00000 0.00000 -0.04231 0.00000 0.00000 -0.04231 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51453E+00 :EFG004: EFG = 1.30640 *10**21 V / m**2 V20 TOT/SRF= 1.13138 -0.01521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65320 0.00000 0.00000 -0.65320 0.00000 0.00000 0.00000 -0.65320 0.00000 0.00000 -0.65320 0.00000 0.00000 0.00000 1.30640 0.00000 0.00000 1.30640 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 797.911 0.000 0.000 797.911 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.641 0.000 0.000 -100.641 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4144539E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4144539E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3899505E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3899505E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312472E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312472E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105449E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105449E-01 :DEN : DENSITY INTEGRALS = -7306.460397 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51893 0.20515 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28782 -0.51893 -0.76889 v5,v5c,v5x -0.51969 0.20515 -0.72484 :VZERY:v0,v0c,v0x -0.71390 0.00000 -0.71390 v5,v5c,v5x -0.71390 0.00000 -0.71390 :VZERX:v0,v0c,v0x 0.14899 0.74872 -0.59973 v5,v5c,v5x 0.14899 0.74872 -0.59973 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4940 E(BOTTOM)= -3.531 E(TOP)= -3.457 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5965 E(BOTTOM)= -2.924 E(TOP)= -2.269 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4922551 -3.4922551 -3.4858693 -3.4858693 -3.4830645 :EIG00006: -3.4816535 -2.5411987 -2.5384536 -2.1099266 -2.1097630 :EIG00011: -2.1089607 -2.1089603 -2.1086040 -2.1086040 -2.1085255 :EIG00016: -2.1085255 -2.1071382 -2.1071244 -1.3818254 -1.3254411 :EIG00021: -1.1455726 -1.1455726 -1.1415711 -1.1412609 -1.1412609 :EIG00026: -1.1164945 -0.4274096 -0.3424143 -0.0391832 -0.0391832 :EIG00031: -0.0336847 0.0034293 0.0700014 0.0700014 0.1101034 :EIG00036: 0.1563341 0.1949888 0.1949888 0.2373667 0.2822711 :EIG00041: 0.2822711 0.3491337 0.3753278 0.3974888 0.4214870 :EIG00046: 0.4214870 0.4434316 0.4998135 0.6148381 0.6148381 :EIG00051: 0.6699442 0.6775605 0.7189418 0.7198696 0.7795470 :EIG00056: 0.7977416 0.8169779 0.8669468 0.8669468 0.8749279 :EIG00061: 0.8780073 0.8780073 0.9236140 0.9289194 1.0158029 :EIG00066: 1.0245737 1.0245737 1.1678754 1.2416624 1.2549609 :EIG00071: 1.2549609 1.2790612 1.4458297 1.4483932 1.4511479 :EIG00076: 1.4511479 1.4624646 1.4624646 1.5028755 1.5632148 :EIG00081: 1.6046301 1.6794671 1.7254460 1.7284283 1.7284283 :EIG00086: 1.7946929 1.8117670 1.8117670 1.8268315 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180806 0.226894 2.00000000 :BAN00039: 39 0.205702 0.283466 2.00000000 :BAN00040: 40 0.226854 0.284389 2.00000000 :BAN00041: 41 0.261501 0.315915 2.00000000 :BAN00042: 42 0.283657 0.351654 2.00000000 :BAN00043: 43 0.287566 0.387057 2.00000000 :BAN00044: 44 0.290931 0.397496 2.00000000 :BAN00045: 45 0.346458 0.421977 1.91136396 :BAN00046: 46 0.346458 0.421977 1.87441953 :BAN00047: 47 0.376201 0.508343 0.11840444 :BAN00048: 48 0.376400 0.522757 0.09581649 :BAN00049: 49 0.468142 0.614838 0.00000000 :BAN00050: 50 0.468142 0.614838 0.00000000 :BAN00051: 51 0.659043 0.740959 0.00000000 :BAN00052: 52 0.675917 0.760235 0.00000000 :BAN00053: 53 0.716528 0.785626 0.00000000 Energy to separate low and high energystates: -0.11205 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89811 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49488 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059461 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3938 6.4427 6.1879 0.0280 2.1281 4.3146 0.0000 1.3120 1.2601 1.1920 2.4238 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0904 -0.3911 6.0632 -3.4476 0.0733 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3034 0.1661 0.3795 0.1993 6.1145 0.3296 0.0219 0.2463 :VZZ001: EFG INSIDE SPHERE 1 = 1.007449 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788440 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1708 1.591210.0139 0.0103 0.5470 1.0442 0.0000 2.0030 2.0048 2.0027 4.0034 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0837 -0.3477 0.0107 -0.5221 9.9573 -2.1086 0.0003 -2.3599 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0871 0.1767 1.5804 0.2031 0.0566 0.3114 0.0101 0.3275 :VZZ002: EFG INSIDE SPHERE 2 = -4.357633 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892812 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1837 0.0098 1.9025 3.8054 0.0000 0.0234 0.0320 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5349 5.6114 -1.1423 0.0056 -0.9329 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0960 0.0965 0.0798 0.1781 0.1356 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.030987 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346688 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3601 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3412 0.0406 -1.1521 0.0117 -1.2816 0.0048 -1.3076 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1423 5.3196 0.0076 0.0096 0.1439 0.0019 0.1041 :VZZ004: EFG INSIDE SPHERE 4 = 1.326884 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.949219306 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4685188969 = 26.2007204154 sum_i Sigma_oo(i)*n(i)/2= 82.0872400556 *n/2= 82.0516937808 :EORB -0.673714340654 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.387015388 Ry :2S 001: 2S -59.312516147 Ry :2PP001: 2P* -51.014614922 Ry :2P 001: 2P -50.097201526 Ry :3S 001: 3S -5.980450473 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 621.990 0.000 0.000 -621.990 :1S 002: 1S -860.211962943 Ry :2S 002: 2S -108.345127974 Ry :2PP002: 2P* -96.701577543 Ry :2P 002: 2P -94.014306773 Ry :3S 002: 3S -13.102548988 Ry :3PP002: 3P* -9.191526142 Ry :3P 002: 3P -8.822490021 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.531 0.000 0.000 97.531 :1S 003: 1S -289.310548576 Ry :2S 003: 2S -29.514587315 Ry :2PP003: 2P* -23.843233381 Ry :2P 003: 2P -23.572197716 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777145801 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.981463 0.000000 14883.123177 14889.104639 :RTO002: 2 38.999492 0.000000 34991.542922 35030.542414 :RTO003: 3 61.133605 0.000000 6037.072208 6098.205812 :RTO004: 4 23.386757 0.000000 439.212993 462.599749 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8251265 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0585280 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7875801 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928120 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466883 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8299516 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0573996 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879581 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929352 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467312 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007975 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003516 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000972 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000336 :DIS : CHARGE DISTANCE ( 0.0007975 for atom 1 spin 1) 0.0003200 :BIG check (qbig,qrms,qtot) 0.266D-03 0.310D-03 0.320D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95701 DISTAN 0.0001155 :CHARG: CLM CHARGE TOTAL 4.31736 DISTAN 0.0002181 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.441D+01 :INFO : Number of Memory Steps 8 Skipping 70 :INFO : Reduction 0.7374 Expected 0.0328 Next 0.1096 All 0.7612 :INFO : Bounds 0.110D+00 0.200D+00 0.912D+00 0.110D+00 :DIRM : MEMORY 8/8 RESCALE 4.414 RED 0.737 PRED 0.033 NEXT 0.110 :INFO : DMIXM and Projections 0.110D+00 0.110D+00 :DIRP : |BROYD|= 0.144D-02 |PRATT|= 0.206D-03 ANGLE= 34.3 DEGREES :DIRB : |BROYD|= 0.454D-02 |PRATT|= 0.102D-02 ANGLE= 61.5 DEGREES MSEC1 MIXING SCHEME WITH 0.110 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8297399 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0576008 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878521 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929347 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467424 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.904321 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.921 0.000 0.000 175.921 partial forces :FOR003: 3.ATOM 3.110 0.000 0.000 -3.110 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.921 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.110 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.921000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.110000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE554:554. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39246E+00 :EFG001: EFG = 0.99353 *10**21 V / m**2 V20 TOT/SRF= 0.86042 -0.02291 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49676 0.00000 0.00000 -0.49676 0.00000 0.00000 0.00000 -0.49676 0.00000 0.00000 -0.49676 0.00000 0.00000 0.00000 0.99353 0.00000 0.00000 0.99353 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17757E+00 :EFG002: EFG = -4.36909 *10**21 V / m**2 V20 TOT/SRF= -3.78374 -0.01416 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.18455 0.00000 0.00000 2.18455 0.00000 0.00000 0.00000 2.18455 0.00000 0.00000 2.18455 0.00000 0.00000 0.00000 -4.36909 0.00000 0.00000 -4.36909 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10547E+00 :EFG003: EFG = -0.04418 *10**21 V / m**2 V20 TOT/SRF= -0.03826 -0.01085 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02209 0.00000 0.00000 0.02209 0.00000 0.00000 0.00000 0.02209 0.00000 0.00000 0.02209 0.00000 0.00000 0.00000 -0.04418 0.00000 0.00000 -0.04418 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51446E+00 :EFG004: EFG = 1.30544 *10**21 V / m**2 V20 TOT/SRF= 1.13055 -0.01518 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65272 0.00000 0.00000 -0.65272 0.00000 0.00000 0.00000 -0.65272 0.00000 0.00000 -0.65272 0.00000 0.00000 0.00000 1.30544 0.00000 0.00000 1.30544 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 796.046 0.000 0.000 796.046 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.732 0.000 0.000 -100.732 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4147245E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4147245E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902505E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902505E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312263E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312263E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105358E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105358E-01 :DEN : DENSITY INTEGRALS = -7306.459194 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51875 0.20510 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28766 -0.51875 -0.76891 v5,v5c,v5x -0.51973 0.20510 -0.72483 :VZERY:v0,v0c,v0x -0.71390 0.00000 -0.71390 v5,v5c,v5x -0.71390 0.00000 -0.71390 :VZERX:v0,v0c,v0x 0.14897 0.74870 -0.59973 v5,v5c,v5x 0.14897 0.74870 -0.59973 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4935 E(BOTTOM)= -3.531 E(TOP)= -3.456 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4921560 -3.4921560 -3.4857709 -3.4857709 -3.4828783 :EIG00006: -3.4814674 -2.5412656 -2.5385204 -2.1099652 -2.1098015 :EIG00011: -2.1089993 -2.1089989 -2.1086406 -2.1086406 -2.1085621 :EIG00016: -2.1085621 -2.1071742 -2.1071605 -1.3818978 -1.3255150 :EIG00021: -1.1456426 -1.1456426 -1.1416303 -1.1413310 -1.1413310 :EIG00026: -1.1165548 -0.4273734 -0.3424098 -0.0392555 -0.0392555 :EIG00031: -0.0337463 0.0033551 0.0699285 0.0699285 0.1101550 :EIG00036: 0.1563993 0.1950853 0.1950853 0.2374699 0.2823448 :EIG00041: 0.2823448 0.3492767 0.3754248 0.3975887 0.4215905 :EIG00046: 0.4215905 0.4435232 0.4998089 0.6148690 0.6148690 :EIG00051: 0.6699475 0.6775378 0.7189803 0.7198376 0.7794767 :EIG00056: 0.7976932 0.8169081 0.8669150 0.8669150 0.8748885 :EIG00061: 0.8779615 0.8779615 0.9235901 0.9289711 1.0158003 :EIG00066: 1.0245753 1.0245753 1.1678791 1.2416657 1.2549535 :EIG00071: 1.2549535 1.2790112 1.4458564 1.4484104 1.4511838 :EIG00076: 1.4511838 1.4624381 1.4624381 1.5028625 1.5632501 :EIG00081: 1.6046243 1.6794486 1.7254642 1.7284258 1.7284258 :EIG00086: 1.7946299 1.8117617 1.8117617 1.8268571 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180861 0.226922 2.00000000 :BAN00039: 39 0.205787 0.283563 2.00000000 :BAN00040: 40 0.226943 0.284475 2.00000000 :BAN00041: 41 0.261607 0.316029 2.00000000 :BAN00042: 42 0.283774 0.351800 2.00000000 :BAN00043: 43 0.287682 0.387143 2.00000000 :BAN00044: 44 0.290966 0.397596 2.00000000 :BAN00045: 45 0.346589 0.422080 1.91130670 :BAN00046: 46 0.346589 0.422080 1.87432383 :BAN00047: 47 0.376345 0.508395 0.11843148 :BAN00048: 48 0.376543 0.522804 0.09593798 :BAN00049: 49 0.468249 0.614869 0.00000000 :BAN00050: 50 0.468249 0.614869 0.00000000 :BAN00051: 51 0.659000 0.740959 0.00000000 :BAN00052: 52 0.675892 0.760213 0.00000000 :BAN00053: 53 0.716550 0.785603 0.00000000 Energy to separate low and high energystates: -0.11212 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89821 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49498 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.058490 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3937 6.4426 6.1870 0.0280 2.1281 4.3145 0.0000 1.3117 1.2602 1.1921 2.4230 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0904 -0.3911 6.0631 -3.4475 0.0733 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3033 0.1662 0.3795 0.1994 6.1137 0.3297 0.0219 0.2464 :VZZ001: EFG INSIDE SPHERE 1 = 1.036232 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788760 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1708 1.591510.0139 0.0103 0.5471 1.0444 0.0000 2.0030 2.0048 2.0027 4.0034 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0837 -0.3476 0.0107 -0.5223 9.9573 -2.1087 0.0003 -2.3601 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0871 0.1768 1.5808 0.2032 0.0566 0.3115 0.0101 0.3276 :VZZ002: EFG INSIDE SPHERE 2 = -4.361243 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892910 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0235 0.0321 0.0358 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5350 5.6114 -1.1423 0.0056 -0.9329 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0960 0.0965 0.0798 0.1782 0.1356 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.031648 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346734 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3412 0.0406 -1.1521 0.0117 -1.2816 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1424 5.3196 0.0075 0.0096 0.1439 0.0019 0.1041 :VZZ004: EFG INSIDE SPHERE 4 = 1.326093 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.948456292 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4685188969 = 26.2007204154 sum_i Sigma_oo(i)*n(i)/2= 82.0872400556 *n/2= 82.0516937808 :EORB -0.673714340654 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.386984054 Ry :2S 001: 2S -59.312463371 Ry :2PP001: 2P* -51.014565883 Ry :2P 001: 2P -50.097152133 Ry :3S 001: 3S -5.980324244 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 620.966 0.000 0.000 -620.966 :1S 002: 1S -860.212000802 Ry :2S 002: 2S -108.345164933 Ry :2PP002: 2P* -96.701614461 Ry :2P 002: 2P -94.014343696 Ry :3S 002: 3S -13.102587863 Ry :3PP002: 3P* -9.191564880 Ry :3P 002: 3P -8.822528739 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.614 0.000 0.000 97.614 :1S 003: 1S -289.310627330 Ry :2S 003: 2S -29.514659749 Ry :2PP003: 2P* -23.843306559 Ry :2P 003: 2P -23.572270850 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777227473 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.980548 0.000000 14883.125275 14889.105823 :RTO002: 2 39.000140 0.000000 34991.543217 35030.543357 :RTO003: 3 61.133355 0.000000 6037.072370 6098.205725 :RTO004: 4 23.386844 0.000000 439.213002 462.599846 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8261396 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0575568 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879009 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929102 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467340 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8297399 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0576008 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878521 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929347 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467424 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004718 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000465 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000318 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000075 :DIS : CHARGE DISTANCE ( 0.0004718 for atom 1 spin 1) 0.0001394 :BIG check (qbig,qrms,qtot) 0.157D-03 0.168D-03 0.139D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95695 DISTAN 0.0000424 :CHARG: CLM CHARGE TOTAL 4.31737 DISTAN 0.0001150 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.452D+01 :INFO : Number of Memory Steps 8 Skipping 71 :INFO : Reduction 0.4541 Expected 0.1096 Next 0.2079 All 0.5213 :INFO : Bounds 0.210D+00 0.200D+00 0.481D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 4.520 RED 0.454 PRED 0.110 NEXT 0.208 :INFO : DMIXM and Projections 0.200D+00 0.208D+00 :DIRP : |BROYD|= 0.628D-04 |PRATT|= 0.141D-03 ANGLE= 82.5 DEGREES :DIRB : |BROYD|= 0.166D-03 |PRATT|= 0.974D-03 ANGLE= 108.3 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8297199 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0576062 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878599 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929329 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467411 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.904094 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.080 0.000 0.000 175.080 partial forces :FOR003: 3.ATOM 3.118 0.000 0.000 -3.118 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.080 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.118 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.080000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.118000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE555:555. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39247E+00 :EFG001: EFG = 0.99137 *10**21 V / m**2 V20 TOT/SRF= 0.85855 -0.02292 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49569 0.00000 0.00000 -0.49569 0.00000 0.00000 0.00000 -0.49569 0.00000 0.00000 -0.49569 0.00000 0.00000 0.00000 0.99137 0.00000 0.00000 0.99137 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17758E+00 :EFG002: EFG = -4.36781 *10**21 V / m**2 V20 TOT/SRF= -3.78263 -0.01415 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.18390 0.00000 0.00000 2.18390 0.00000 0.00000 0.00000 2.18390 0.00000 0.00000 2.18390 0.00000 0.00000 0.00000 -4.36781 0.00000 0.00000 -4.36781 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10546E+00 :EFG003: EFG = -0.04419 *10**21 V / m**2 V20 TOT/SRF= -0.03827 -0.01085 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02210 0.00000 0.00000 0.02210 0.00000 0.00000 0.00000 0.02210 0.00000 0.00000 0.02210 0.00000 0.00000 0.00000 -0.04419 0.00000 0.00000 -0.04419 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51445E+00 :EFG004: EFG = 1.30546 *10**21 V / m**2 V20 TOT/SRF= 1.13056 -0.01518 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65273 0.00000 0.00000 -0.65273 0.00000 0.00000 0.00000 -0.65273 0.00000 0.00000 -0.65273 0.00000 0.00000 0.00000 1.30546 0.00000 0.00000 1.30546 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 795.836 0.000 0.000 795.836 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.598 0.000 0.000 -100.598 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4147296E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4147296E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902646E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902646E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312240E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312240E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105359E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105359E-01 :DEN : DENSITY INTEGRALS = -7306.459885 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51874 0.20509 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28765 -0.51874 -0.76891 v5,v5c,v5x -0.51975 0.20509 -0.72484 :VZERY:v0,v0c,v0x -0.71390 0.00000 -0.71390 v5,v5c,v5x -0.71390 0.00000 -0.71390 :VZERX:v0,v0c,v0x 0.14897 0.74870 -0.59973 v5,v5c,v5x 0.14897 0.74870 -0.59973 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4935 E(BOTTOM)= -3.531 E(TOP)= -3.456 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4921493 -3.4921493 -3.4857643 -3.4857643 -3.4828638 :EIG00006: -3.4814529 -2.5412712 -2.5385260 -2.1099537 -2.1097900 :EIG00011: -2.1089878 -2.1089874 -2.1086298 -2.1086298 -2.1085513 :EIG00016: -2.1085513 -2.1071637 -2.1071499 -1.3819078 -1.3255256 :EIG00021: -1.1456484 -1.1456484 -1.1416356 -1.1413368 -1.1413368 :EIG00026: -1.1165607 -0.4273647 -0.3424024 -0.0392658 -0.0392658 :EIG00031: -0.0337545 0.0033451 0.0699181 0.0699181 0.1101609 :EIG00036: 0.1564045 0.1950954 0.1950954 0.2374770 0.2823544 :EIG00041: 0.2823544 0.3492886 0.3754335 0.3975950 0.4216000 :EIG00046: 0.4216000 0.4435293 0.4998102 0.6148755 0.6148755 :EIG00051: 0.6699501 0.6775368 0.7189846 0.7198370 0.7794707 :EIG00056: 0.7976891 0.8169026 0.8669123 0.8669123 0.8748865 :EIG00061: 0.8779583 0.8779583 0.9235873 0.9289764 1.0158021 :EIG00066: 1.0245773 1.0245773 1.1678791 1.2416685 1.2549544 :EIG00071: 1.2549544 1.2790064 1.4458626 1.4484168 1.4511874 :EIG00076: 1.4511874 1.4624371 1.4624371 1.5028629 1.5632538 :EIG00081: 1.6046232 1.6794486 1.7254666 1.7284271 1.7284271 :EIG00086: 1.7946215 1.8117634 1.8117634 1.8268615 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180869 0.226928 2.00000000 :BAN00039: 39 0.205796 0.283572 2.00000000 :BAN00040: 40 0.226952 0.284483 2.00000000 :BAN00041: 41 0.261614 0.316037 2.00000000 :BAN00042: 42 0.283783 0.351812 2.00000000 :BAN00043: 43 0.287691 0.387151 2.00000000 :BAN00044: 44 0.290971 0.397602 2.00000000 :BAN00045: 45 0.346599 0.422090 1.91129689 :BAN00046: 46 0.346599 0.422090 1.87431356 :BAN00047: 47 0.376356 0.508401 0.11842653 :BAN00048: 48 0.376555 0.522810 0.09594357 :BAN00049: 49 0.468258 0.614876 0.00000000 :BAN00050: 50 0.468258 0.614876 0.00000000 :BAN00051: 51 0.658998 0.740959 0.00000000 :BAN00052: 52 0.675891 0.760212 0.00000000 :BAN00053: 53 0.716555 0.785601 0.00000000 Energy to separate low and high energystates: -0.11213 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89822 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49488 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059999 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3936 6.4425 6.1887 0.0280 2.1281 4.3144 0.0000 1.3082 1.2553 1.1960 2.4292 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0904 -0.3911 6.0631 -3.4475 0.0733 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3033 0.1663 0.3793 0.1994 6.1154 0.3299 0.0219 0.2464 :VZZ001: EFG INSIDE SPHERE 1 = 1.011943 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788680 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1708 1.591510.0138 0.0103 0.5472 1.0443 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0837 -0.3476 0.0107 -0.5223 9.9573 -2.1087 0.0003 -2.3602 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0871 0.1771 1.5808 0.2032 0.0565 0.3118 0.0101 0.3277 :VZZ002: EFG INSIDE SPHERE 2 = -4.370573 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892862 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0359 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5350 5.6114 -1.1423 0.0056 -0.9328 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0960 0.0965 0.0798 0.1782 0.1358 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.028860 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346726 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3412 0.0406 -1.1521 0.0117 -1.2816 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1426 5.3196 0.0075 0.0096 0.1441 0.0019 0.1043 :VZZ004: EFG INSIDE SPHERE 4 = 1.325729 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.945607215 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3979025519 = 26.1915254802 sum_i Sigma_oo(i)*n(i)/2= 82.0296235737 *n/2= 81.9996809777 :EORB -0.676449011112 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.386986037 Ry :2S 001: 2S -59.312460786 Ry :2PP001: 2P* -51.014563969 Ry :2P 001: 2P -50.097150159 Ry :3S 001: 3S -5.980315135 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 620.852 0.000 0.000 -620.852 :1S 002: 1S -860.211989734 Ry :2S 002: 2S -108.345153749 Ry :2PP002: 2P* -96.701603309 Ry :2P 002: 2P -94.014332541 Ry :3S 002: 3S -13.102576628 Ry :3PP002: 3P* -9.191553676 Ry :3P 002: 3P -8.822517549 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.525 0.000 0.000 97.525 :1S 003: 1S -289.310627092 Ry :2S 003: 2S -29.514662051 Ry :2PP003: 2P* -23.843308573 Ry :2P 003: 2P -23.572272882 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777238236 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.979566 0.000000 14883.125454 14889.105020 :RTO002: 2 39.000948 0.000000 34991.543303 35030.544251 :RTO003: 3 61.133416 0.000000 6037.072341 6098.205758 :RTO004: 4 23.386815 0.000000 439.213001 462.599816 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8233948 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0590663 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878199 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928619 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467261 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8297199 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0576062 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878599 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929329 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467411 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0023977 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001149 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000605 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000130 :DIS : CHARGE DISTANCE ( 0.0023977 for atom 1 spin 1) 0.0006465 :BIG check (qbig,qrms,qtot) 0.799D-03 0.849D-03 0.647D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95696 DISTAN 0.0003052 :CHARG: CLM CHARGE TOTAL 4.31737 DISTAN 0.0007932 :REDuction and DMIX in Broyd: 1.0983 0.2000 :INFO : Dynamic rescale 0.463D+01 :INFO : Number of Memory Steps 8 Skipping 72 :INFO : Reduction 7.0518 Expected 0.2079 Next 0.0454 All 6.9059 :INFO : Bounds 0.100D+00 0.200D+00 0.220D+01 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 4.626 RED 7.052 PRED 0.208 NEXT 0.045 :INFO : DMIXM and Projections 0.100D+00 0.454D-01 :DIRP : |BROYD|= 0.237D-03 |PRATT|= 0.520D-03 ANGLE= 91.8 DEGREES :DIRB : |BROYD|= 0.377D-03 |PRATT|= 0.337D-02 ANGLE= 62.0 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8297005 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0576117 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878542 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929394 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467444 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.904282 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.984 0.000 0.000 174.984 partial forces :FOR003: 3.ATOM 3.073 0.000 0.000 -3.073 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.984 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.073 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.984000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.073000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE556:556. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39246E+00 :EFG001: EFG = 0.98958 *10**21 V / m**2 V20 TOT/SRF= 0.85700 -0.02292 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49479 0.00000 0.00000 -0.49479 0.00000 0.00000 0.00000 -0.49479 0.00000 0.00000 -0.49479 0.00000 0.00000 0.00000 0.98958 0.00000 0.00000 0.98958 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17757E+00 :EFG002: EFG = -4.36607 *10**21 V / m**2 V20 TOT/SRF= -3.78113 -0.01416 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.18304 0.00000 0.00000 2.18304 0.00000 0.00000 0.00000 2.18304 0.00000 0.00000 2.18304 0.00000 0.00000 0.00000 -4.36607 0.00000 0.00000 -4.36607 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10547E+00 :EFG003: EFG = -0.04366 *10**21 V / m**2 V20 TOT/SRF= -0.03781 -0.01084 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02183 0.00000 0.00000 0.02183 0.00000 0.00000 0.00000 0.02183 0.00000 0.00000 0.02183 0.00000 0.00000 0.00000 -0.04366 0.00000 0.00000 -0.04366 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51446E+00 :EFG004: EFG = 1.30509 *10**21 V / m**2 V20 TOT/SRF= 1.13024 -0.01518 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65255 0.00000 0.00000 -0.65255 0.00000 0.00000 0.00000 -0.65255 0.00000 0.00000 -0.65255 0.00000 0.00000 0.00000 1.30509 0.00000 0.00000 1.30509 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 795.909 0.000 0.000 795.909 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.736 0.000 0.000 -100.736 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4147793E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4147793E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903211E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903211E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312135E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312135E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105411E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105411E-01 :DEN : DENSITY INTEGRALS = -7306.459356 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51876 0.20511 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28767 -0.51876 -0.76891 v5,v5c,v5x -0.51973 0.20511 -0.72483 :VZERY:v0,v0c,v0x -0.71390 0.00000 -0.71390 v5,v5c,v5x -0.71390 0.00000 -0.71390 :VZERX:v0,v0c,v0x 0.14897 0.74870 -0.59973 v5,v5c,v5x 0.14897 0.74870 -0.59973 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4935 E(BOTTOM)= -3.531 E(TOP)= -3.456 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4921563 -3.4921563 -3.4857712 -3.4857712 -3.4828726 :EIG00006: -3.4814616 -2.5412615 -2.5385163 -2.1099663 -2.1098027 :EIG00011: -2.1090005 -2.1090001 -2.1086423 -2.1086423 -2.1085639 :EIG00016: -2.1085639 -2.1071763 -2.1071625 -1.3818936 -1.3255106 :EIG00021: -1.1456387 -1.1456387 -1.1416267 -1.1413270 -1.1413270 :EIG00026: -1.1165511 -0.4273749 -0.3424104 -0.0392515 -0.0392515 :EIG00031: -0.0337428 0.0033593 0.0699328 0.0699328 0.1101536 :EIG00036: 0.1563968 0.1950857 0.1950857 0.2374678 0.2823448 :EIG00041: 0.2823448 0.3492793 0.3754269 0.3975869 0.4215909 :EIG00046: 0.4215909 0.4435215 0.4998087 0.6148700 0.6148700 :EIG00051: 0.6699475 0.6775392 0.7189802 0.7198385 0.7794795 :EIG00056: 0.7976956 0.8169108 0.8669164 0.8669164 0.8748897 :EIG00061: 0.8779636 0.8779636 0.9235925 0.9289712 1.0158019 :EIG00066: 1.0245746 1.0245746 1.1678781 1.2416639 1.2549533 :EIG00071: 1.2549533 1.2790147 1.4458551 1.4484090 1.4511823 :EIG00076: 1.4511823 1.4624393 1.4624393 1.5028621 1.5632502 :EIG00081: 1.6046244 1.6794488 1.7254650 1.7284256 1.7284256 :EIG00086: 1.7946326 1.8117610 1.8117610 1.8268591 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180859 0.226921 2.00000000 :BAN00039: 39 0.205787 0.283564 2.00000000 :BAN00040: 40 0.226942 0.284476 2.00000000 :BAN00041: 41 0.261605 0.316028 2.00000000 :BAN00042: 42 0.283773 0.351802 2.00000000 :BAN00043: 43 0.287681 0.387145 2.00000000 :BAN00044: 44 0.290964 0.397594 2.00000000 :BAN00045: 45 0.346590 0.422081 1.91130385 :BAN00046: 46 0.346590 0.422081 1.87432481 :BAN00047: 47 0.376347 0.508396 0.11842845 :BAN00048: 48 0.376546 0.522804 0.09594289 :BAN00049: 49 0.468250 0.614870 0.00000000 :BAN00050: 50 0.468250 0.614870 0.00000000 :BAN00051: 51 0.659001 0.740960 0.00000000 :BAN00052: 52 0.675893 0.760215 0.00000000 :BAN00053: 53 0.716550 0.785604 0.00000000 Energy to separate low and high energystates: -0.11212 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89821 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49487 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.060031 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3937 6.4425 6.1888 0.0280 2.1281 4.3144 0.0000 1.3083 1.2553 1.1960 2.4292 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0904 -0.3911 6.0631 -3.4475 0.0733 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3033 0.1663 0.3793 0.1994 6.1154 0.3298 0.0219 0.2464 :VZZ001: EFG INSIDE SPHERE 1 = 1.011301 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788682 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1708 1.591510.0138 0.0103 0.5472 1.0443 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0837 -0.3476 0.0107 -0.5223 9.9573 -2.1087 0.0003 -2.3601 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0871 0.1771 1.5808 0.2032 0.0565 0.3118 0.0101 0.3277 :VZZ002: EFG INSIDE SPHERE 2 = -4.370368 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892854 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0359 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5350 5.6114 -1.1423 0.0056 -0.9329 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0960 0.0965 0.0798 0.1782 0.1358 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.028780 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346717 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3412 0.0406 -1.1521 0.0117 -1.2816 0.0048 -1.3076 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1426 5.3196 0.0075 0.0096 0.1441 0.0019 0.1043 :VZZ004: EFG INSIDE SPHERE 4 = 1.325885 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.945813333 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3979025519 = 26.1915254802 sum_i Sigma_oo(i)*n(i)/2= 82.0296235737 *n/2= 81.9996809777 :EORB -0.676449011112 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.386985406 Ry :2S 001: 2S -59.312462148 Ry :2PP001: 2P* -51.014565036 Ry :2P 001: 2P -50.097151253 Ry :3S 001: 3S -5.980322231 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 620.919 0.000 0.000 -620.919 :1S 002: 1S -860.212006034 Ry :2S 002: 2S -108.345169544 Ry :2PP002: 2P* -96.701619231 Ry :2P 002: 2P -94.014348447 Ry :3S 002: 3S -13.102589513 Ry :3PP002: 3P* -9.191566522 Ry :3P 002: 3P -8.822530335 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.601 0.000 0.000 97.601 :1S 003: 1S -289.310621041 Ry :2S 003: 2S -29.514652931 Ry :2PP003: 2P* -23.843299793 Ry :2P 003: 2P -23.572264084 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777220298 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.979631 0.000000 14883.125713 14889.105344 :RTO002: 2 39.001089 0.000000 34991.543752 35030.544841 :RTO003: 3 61.133379 0.000000 6037.072424 6098.205804 :RTO004: 4 23.386796 0.000000 439.212995 462.599791 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8233607 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0590982 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878226 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928535 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467170 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8297005 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0576117 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878542 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929394 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467444 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0023909 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001190 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000732 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000207 :DIS : CHARGE DISTANCE ( 0.0023909 for atom 1 spin 1) 0.0006510 :BIG check (qbig,qrms,qtot) 0.797D-03 0.847D-03 0.651D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95688 DISTAN 0.0003054 :CHARG: CLM CHARGE TOTAL 4.31737 DISTAN 0.0007898 :REDuction and DMIX in Broyd: 1.0983 0.2000 :INFO : Dynamic rescale 0.474D+01 :INFO : Number of Memory Steps 8 Skipping 73 :INFO : Reduction 0.9982 Expected 0.0454 Next 0.0281 All 0.9958 :INFO : Bounds 0.100D+00 0.200D+00 0.355D+01 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 4.735 RED 0.998 PRED 0.045 NEXT 0.028 :INFO : DMIXM and Projections 0.100D+00 0.281D-01 :DIRP : |BROYD|= 0.724D-03 |PRATT|= 0.535D-03 ANGLE= 80.7 DEGREES :DIRB : |BROYD|= 0.102D-02 |PRATT|= 0.337D-02 ANGLE= 108.7 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8297810 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0575790 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878692 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929235 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467378 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.904290 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.990 0.000 0.000 174.990 partial forces :FOR003: 3.ATOM 3.135 0.000 0.000 -3.135 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.990 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.135 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.990000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.135000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE557:557. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39248E+00 :EFG001: EFG = 0.99648 *10**21 V / m**2 V20 TOT/SRF= 0.86298 -0.02291 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49824 0.00000 0.00000 -0.49824 0.00000 0.00000 0.00000 -0.49824 0.00000 0.00000 -0.49824 0.00000 0.00000 0.00000 0.99648 0.00000 0.00000 0.99648 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17759E+00 :EFG002: EFG = -4.37200 *10**21 V / m**2 V20 TOT/SRF= -3.78626 -0.01415 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.18600 0.00000 0.00000 2.18600 0.00000 0.00000 0.00000 2.18600 0.00000 0.00000 2.18600 0.00000 0.00000 0.00000 -4.37200 0.00000 0.00000 -4.37200 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10546E+00 :EFG003: EFG = -0.04510 *10**21 V / m**2 V20 TOT/SRF= -0.03905 -0.01086 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02255 0.00000 0.00000 0.02255 0.00000 0.00000 0.00000 0.02255 0.00000 0.00000 0.02255 0.00000 0.00000 0.00000 -0.04510 0.00000 0.00000 -0.04510 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51444E+00 :EFG004: EFG = 1.30614 *10**21 V / m**2 V20 TOT/SRF= 1.13115 -0.01519 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65307 0.00000 0.00000 -0.65307 0.00000 0.00000 0.00000 -0.65307 0.00000 0.00000 -0.65307 0.00000 0.00000 0.00000 1.30614 0.00000 0.00000 1.30614 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 796.069 0.000 0.000 796.069 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.512 0.000 0.000 -100.512 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4146311E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4146311E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901397E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901397E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312447E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312447E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105261E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105261E-01 :DEN : DENSITY INTEGRALS = -7306.459854 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51874 0.20508 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28765 -0.51874 -0.76891 v5,v5c,v5x -0.51976 0.20508 -0.72484 :VZERY:v0,v0c,v0x -0.71390 0.00000 -0.71390 v5,v5c,v5x -0.71390 0.00000 -0.71390 :VZERX:v0,v0c,v0x 0.14898 0.74871 -0.59973 v5,v5c,v5x 0.14898 0.74871 -0.59973 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4935 E(BOTTOM)= -3.531 E(TOP)= -3.456 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4921570 -3.4921570 -3.4857720 -3.4857720 -3.4828754 :EIG00006: -3.4814645 -2.5412761 -2.5385308 -2.1099429 -2.1097793 :EIG00011: -2.1089771 -2.1089766 -2.1086188 -2.1086188 -2.1085403 :EIG00016: -2.1085403 -2.1071524 -2.1071387 -1.3819144 -1.3255326 :EIG00021: -1.1456531 -1.1456531 -1.1416398 -1.1413415 -1.1413415 :EIG00026: -1.1165652 -0.4273595 -0.3423971 -0.0392722 -0.0392722 :EIG00031: -0.0337601 0.0033386 0.0699114 0.0699114 0.1101632 :EIG00036: 0.1564052 0.1950940 0.1950940 0.2374736 0.2823550 :EIG00041: 0.2823550 0.3492827 0.3754292 0.3975899 0.4215974 :EIG00046: 0.4215974 0.4435239 0.4998111 0.6148752 0.6148752 :EIG00051: 0.6699514 0.6775357 0.7189827 0.7198381 0.7794674 :EIG00056: 0.7976862 0.8168996 0.8669107 0.8669107 0.8748863 :EIG00061: 0.8779563 0.8779563 0.9235837 0.9289765 1.0158016 :EIG00066: 1.0245793 1.0245793 1.1678802 1.2416727 1.2549556 :EIG00071: 1.2549556 1.2790009 1.4458659 1.4484220 1.4511895 :EIG00076: 1.4511895 1.4624365 1.4624365 1.5028650 1.5632538 :EIG00081: 1.6046231 1.6794503 1.7254653 1.7284283 1.7284283 :EIG00086: 1.7946171 1.8117658 1.8117658 1.8268593 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180872 0.226932 2.00000000 :BAN00039: 39 0.205796 0.283569 2.00000000 :BAN00040: 40 0.226951 0.284480 2.00000000 :BAN00041: 41 0.261611 0.316033 2.00000000 :BAN00042: 42 0.283781 0.351805 2.00000000 :BAN00043: 43 0.287691 0.387148 2.00000000 :BAN00044: 44 0.290975 0.397597 2.00000000 :BAN00045: 45 0.346593 0.422087 1.91129985 :BAN00046: 46 0.346593 0.422087 1.87432372 :BAN00047: 47 0.376349 0.508400 0.11843212 :BAN00048: 48 0.376547 0.522809 0.09593758 :BAN00049: 49 0.468253 0.614875 0.00000000 :BAN00050: 50 0.468253 0.614875 0.00000000 :BAN00051: 51 0.658999 0.740957 0.00000000 :BAN00052: 52 0.675890 0.760209 0.00000000 :BAN00053: 53 0.716556 0.785599 0.00000000 Energy to separate low and high energystates: -0.11214 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89822 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49487 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.060070 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3936 6.4424 6.1888 0.0280 2.1281 4.3144 0.0000 1.3083 1.2553 1.1960 2.4292 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0904 -0.3911 6.0631 -3.4475 0.0733 -0.3786 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3033 0.1663 0.3793 0.1994 6.1155 0.3299 0.0219 0.2464 :VZZ001: EFG INSIDE SPHERE 1 = 1.010509 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788651 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1708 1.591510.0138 0.0103 0.5471 1.0443 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0837 -0.3476 0.0107 -0.5223 9.9573 -2.1086 0.0003 -2.3602 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0871 0.1771 1.5808 0.2032 0.0565 0.3118 0.0101 0.3277 :VZZ002: EFG INSIDE SPHERE 2 = -4.370178 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892861 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0359 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5350 5.6114 -1.1423 0.0056 -0.9328 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0960 0.0965 0.0798 0.1782 0.1358 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.028933 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346729 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3412 0.0406 -1.1521 0.0117 -1.2816 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1426 5.3196 0.0075 0.0096 0.1441 0.0019 0.1043 :VZZ004: EFG INSIDE SPHERE 4 = 1.325701 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.945691048 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3979025519 = 26.1915254802 sum_i Sigma_oo(i)*n(i)/2= 82.0296235737 *n/2= 81.9996809777 :EORB -0.676449011112 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.387001735 Ry :2S 001: 2S -59.312475015 Ry :2PP001: 2P* -51.014578365 Ry :2P 001: 2P -50.097164541 Ry :3S 001: 3S -5.980324710 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 620.927 0.000 0.000 -620.927 :1S 002: 1S -860.211975304 Ry :2S 002: 2S -108.345139548 Ry :2PP002: 2P* -96.701589016 Ry :2P 002: 2P -94.014318259 Ry :3S 002: 3S -13.102565402 Ry :3PP002: 3P* -9.191542483 Ry :3P 002: 3P -8.822506410 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.487 0.000 0.000 97.487 :1S 003: 1S -289.310626529 Ry :2S 003: 2S -29.514666341 Ry :2PP003: 2P* -23.843312320 Ry :2P 003: 2P -23.572276659 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777248123 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.979551 0.000000 14883.124814 14889.104365 :RTO002: 2 39.000836 0.000000 34991.542497 35030.543333 :RTO003: 3 61.133432 0.000000 6037.072191 6098.205624 :RTO004: 4 23.386825 0.000000 439.213008 462.599833 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8233056 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0591371 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877916 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928610 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467291 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8297810 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0575790 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878692 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929235 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467378 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0024747 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001234 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000509 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000090 :DIS : CHARGE DISTANCE ( 0.0024747 for atom 1 spin 1) 0.0006645 :BIG check (qbig,qrms,qtot) 0.825D-03 0.876D-03 0.665D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95711 DISTAN 0.0003024 :CHARG: CLM CHARGE TOTAL 4.31737 DISTAN 0.0008123 :REDuction and DMIX in Broyd: 1.0982 0.2000 :INFO : Dynamic rescale 0.486D+01 :INFO : Number of Memory Steps 8 Skipping 74 :INFO : Reduction 1.0095 Expected 0.0281 Next 0.0372 All 1.0275 :INFO : Bounds 0.977D-01 0.200D+00 0.269D+01 0.977D-01 :DIRM : MEMORY 8/8 RESCALE 4.856 RED 1.010 PRED 0.028 NEXT 0.037 :INFO : DMIXM and Projections 0.977D-01 0.372D-01 :DIRP : |BROYD|= 0.494D-03 |PRATT|= 0.529D-03 ANGLE= 54.4 DEGREES :DIRB : |BROYD|= 0.157D-02 |PRATT|= 0.337D-02 ANGLE= 42.5 DEGREES MSEC1 MIXING SCHEME WITH 0.098 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8297349 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0575760 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879011 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929262 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467292 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.904301 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.142 0.000 0.000 175.142 partial forces :FOR003: 3.ATOM 3.025 0.000 0.000 -3.025 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.142 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.025 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.142000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.025000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE558:558. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39248E+00 :EFG001: EFG = 0.99290 *10**21 V / m**2 V20 TOT/SRF= 0.85988 -0.02293 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49645 0.00000 0.00000 -0.49645 0.00000 0.00000 0.00000 -0.49645 0.00000 0.00000 -0.49645 0.00000 0.00000 0.00000 0.99290 0.00000 0.00000 0.99290 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17761E+00 :EFG002: EFG = -4.36714 *10**21 V / m**2 V20 TOT/SRF= -3.78206 -0.01411 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.18357 0.00000 0.00000 2.18357 0.00000 0.00000 0.00000 2.18357 0.00000 0.00000 2.18357 0.00000 0.00000 0.00000 -4.36714 0.00000 0.00000 -4.36714 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10545E+00 :EFG003: EFG = -0.04349 *10**21 V / m**2 V20 TOT/SRF= -0.03767 -0.01084 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02175 0.00000 0.00000 0.02175 0.00000 0.00000 0.00000 0.02175 0.00000 0.00000 0.02175 0.00000 0.00000 0.00000 -0.04349 0.00000 0.00000 -0.04349 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51443E+00 :EFG004: EFG = 1.30579 *10**21 V / m**2 V20 TOT/SRF= 1.13085 -0.01520 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65289 0.00000 0.00000 -0.65289 0.00000 0.00000 0.00000 -0.65289 0.00000 0.00000 -0.65289 0.00000 0.00000 0.00000 1.30579 0.00000 0.00000 1.30579 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 795.651 0.000 0.000 795.651 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.137 0.000 0.000 -100.137 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4146391E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4146391E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902030E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902030E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312276E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312276E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105411E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105411E-01 :DEN : DENSITY INTEGRALS = -7306.463477 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51875 0.20506 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28765 -0.51875 -0.76891 v5,v5c,v5x -0.51978 0.20506 -0.72484 :VZERY:v0,v0c,v0x -0.71390 0.00000 -0.71390 v5,v5c,v5x -0.71390 0.00000 -0.71390 :VZERX:v0,v0c,v0x 0.14898 0.74871 -0.59973 v5,v5c,v5x 0.14898 0.74871 -0.59973 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4935 E(BOTTOM)= -3.531 E(TOP)= -3.456 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4921258 -3.4921258 -3.4857406 -3.4857406 -3.4828575 :EIG00006: -3.4814466 -2.5412798 -2.5385344 -2.1099079 -2.1097442 :EIG00011: -2.1089421 -2.1089417 -2.1085857 -2.1085857 -2.1085072 :EIG00016: -2.1085072 -2.1071202 -2.1071064 -1.3819307 -1.3255504 :EIG00021: -1.1456563 -1.1456563 -1.1416448 -1.1413446 -1.1413446 :EIG00026: -1.1165716 -0.4273444 -0.3423798 -0.0392892 -0.0392892 :EIG00031: -0.0337720 0.0033235 0.0698938 0.0698938 0.1101709 :EIG00036: 0.1564170 0.1951106 0.1951106 0.2374966 0.2823723 :EIG00041: 0.2823723 0.3492975 0.3754420 0.3976164 0.4216135 :EIG00046: 0.4216135 0.4435537 0.4998176 0.6148931 0.6148931 :EIG00051: 0.6699574 0.6775375 0.7189983 0.7198394 0.7794639 :EIG00056: 0.7976844 0.8168974 0.8669085 0.8669085 0.8748862 :EIG00061: 0.8779550 0.8779550 0.9235821 0.9289814 1.0158051 :EIG00066: 1.0245848 1.0245848 1.1678805 1.2416783 1.2549593 :EIG00071: 1.2549593 1.2790009 1.4458811 1.4484333 1.4511932 :EIG00076: 1.4511932 1.4624387 1.4624387 1.5028660 1.5632575 :EIG00081: 1.6046196 1.6794501 1.7254703 1.7284323 1.7284323 :EIG00086: 1.7946051 1.8117712 1.8117712 1.8268686 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180886 0.226947 2.00000000 :BAN00039: 39 0.205812 0.283583 2.00000000 :BAN00040: 40 0.226970 0.284495 2.00000000 :BAN00041: 41 0.261633 0.316055 2.00000000 :BAN00042: 42 0.283796 0.351821 2.00000000 :BAN00043: 43 0.287701 0.387160 2.00000000 :BAN00044: 44 0.290982 0.397624 2.00000000 :BAN00045: 45 0.346610 0.422103 1.91131489 :BAN00046: 46 0.346610 0.422103 1.87431550 :BAN00047: 47 0.376369 0.508415 0.11843675 :BAN00048: 48 0.376568 0.522824 0.09594534 :BAN00049: 49 0.468275 0.614893 0.00000000 :BAN00050: 50 0.468275 0.614893 0.00000000 :BAN00051: 51 0.659000 0.740963 0.00000000 :BAN00052: 52 0.675891 0.760212 0.00000000 :BAN00053: 53 0.716565 0.785600 0.00000000 Energy to separate low and high energystates: -0.11215 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89823 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49489 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059992 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3937 6.4425 6.1887 0.0280 2.1281 4.3144 0.0000 1.3083 1.2553 1.1959 2.4292 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0904 -0.3910 6.0631 -3.4474 0.0733 -0.3786 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3033 0.1663 0.3793 0.1994 6.1154 0.3299 0.0219 0.2465 :VZZ001: EFG INSIDE SPHERE 1 = 1.007095 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788631 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1708 1.591510.0138 0.0103 0.5472 1.0443 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0837 -0.3476 0.0107 -0.5223 9.9573 -2.1086 0.0003 -2.3601 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0871 0.1771 1.5808 0.2032 0.0565 0.3119 0.0101 0.3278 :VZZ002: EFG INSIDE SPHERE 2 = -4.371445 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892870 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5350 5.6114 -1.1423 0.0056 -0.9328 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0960 0.0965 0.0798 0.1782 0.1358 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.028778 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346745 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2816 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1426 5.3196 0.0074 0.0096 0.1441 0.0019 0.1043 :VZZ004: EFG INSIDE SPHERE 4 = 1.325335 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.944562470 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3979025519 = 26.1915254802 sum_i Sigma_oo(i)*n(i)/2= 82.0296235737 *n/2= 81.9996809777 :EORB -0.676449011112 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.386932062 Ry :2S 001: 2S -59.312416638 Ry :2PP001: 2P* -51.014518315 Ry :2P 001: 2P -50.097104645 Ry :3S 001: 3S -5.980296322 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 620.775 0.000 0.000 -620.775 :1S 002: 1S -860.211935942 Ry :2S 002: 2S -108.345102231 Ry :2PP002: 2P* -96.701551417 Ry :2P 002: 2P -94.014280699 Ry :3S 002: 3S -13.102530810 Ry :3PP002: 3P* -9.191508011 Ry :3P 002: 3P -8.822472033 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.242 0.000 0.000 97.242 :1S 003: 1S -289.310631018 Ry :2S 003: 2S -29.514669236 Ry :2PP003: 2P* -23.843315402 Ry :2P 003: 2P -23.572279733 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777266609 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.979652 0.000000 14883.124840 14889.104492 :RTO002: 2 39.000342 0.000000 34991.543175 35030.543517 :RTO003: 3 61.133447 0.000000 6037.072295 6098.205741 :RTO004: 4 23.386854 0.000000 439.213002 462.599857 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8234547 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0590584 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877711 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928700 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467449 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8297349 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0575760 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879011 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929262 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467292 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0023288 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001559 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000502 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000196 :DIS : CHARGE DISTANCE ( 0.0023288 for atom 1 spin 1) 0.0006386 :BIG check (qbig,qrms,qtot) 0.776D-03 0.825D-03 0.639D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95699 DISTAN 0.0002843 :CHARG: CLM CHARGE TOTAL 4.31736 DISTAN 0.0007624 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.498D+01 :INFO : Number of Memory Steps 8 Skipping 75 :INFO : Reduction 0.9393 Expected 0.0372 Next 0.0265 All 0.9385 :INFO : Bounds 0.104D+00 0.200D+00 0.377D+01 0.104D+00 :DIRM : MEMORY 8/8 RESCALE 4.976 RED 0.939 PRED 0.037 NEXT 0.027 :INFO : DMIXM and Projections 0.104D+00 0.265D-01 :DIRP : |BROYD|= 0.340D-03 |PRATT|= 0.543D-03 ANGLE= 137.6 DEGREES :DIRB : |BROYD|= 0.132D-02 |PRATT|= 0.337D-02 ANGLE= 139.3 DEGREES MSEC1 MIXING SCHEME WITH 0.104 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8297534 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0575831 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878783 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929264 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467355 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.904281 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.876 0.000 0.000 174.876 partial forces :FOR003: 3.ATOM 2.895 0.000 0.000 -2.895 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.876 partial forces :FCA003: 3.ATOM 0.000 0.000 -2.895 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.876000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -2.895000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE559:559. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39248E+00 :EFG001: EFG = 0.99495 *10**21 V / m**2 V20 TOT/SRF= 0.86166 -0.02291 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49748 0.00000 0.00000 -0.49748 0.00000 0.00000 0.00000 -0.49748 0.00000 0.00000 -0.49748 0.00000 0.00000 0.00000 0.99495 0.00000 0.00000 0.99495 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17759E+00 :EFG002: EFG = -4.36887 *10**21 V / m**2 V20 TOT/SRF= -3.78356 -0.01414 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.18444 0.00000 0.00000 2.18444 0.00000 0.00000 0.00000 2.18444 0.00000 0.00000 2.18444 0.00000 0.00000 0.00000 -4.36887 0.00000 0.00000 -4.36887 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10546E+00 :EFG003: EFG = -0.04448 *10**21 V / m**2 V20 TOT/SRF= -0.03853 -0.01085 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02224 0.00000 0.00000 0.02224 0.00000 0.00000 0.00000 0.02224 0.00000 0.00000 0.02224 0.00000 0.00000 0.00000 -0.04448 0.00000 0.00000 -0.04448 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51444E+00 :EFG004: EFG = 1.30592 *10**21 V / m**2 V20 TOT/SRF= 1.13096 -0.01519 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65296 0.00000 0.00000 -0.65296 0.00000 0.00000 0.00000 -0.65296 0.00000 0.00000 -0.65296 0.00000 0.00000 0.00000 1.30592 0.00000 0.00000 1.30592 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 795.865 0.000 0.000 795.865 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.382 0.000 0.000 -100.382 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4146523E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4146523E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901998E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901998E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312335E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312335E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105324E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105324E-01 :DEN : DENSITY INTEGRALS = -7306.460540 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51874 0.20507 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28765 -0.51874 -0.76891 v5,v5c,v5x -0.51976 0.20507 -0.72484 :VZERY:v0,v0c,v0x -0.71390 0.00000 -0.71390 v5,v5c,v5x -0.71390 0.00000 -0.71390 :VZERX:v0,v0c,v0x 0.14898 0.74871 -0.59973 v5,v5c,v5x 0.14898 0.74871 -0.59973 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4935 E(BOTTOM)= -3.531 E(TOP)= -3.456 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4921505 -3.4921505 -3.4857655 -3.4857655 -3.4828745 :EIG00006: -3.4814636 -2.5412764 -2.5385311 -2.1099323 -2.1097687 :EIG00011: -2.1089664 -2.1089660 -2.1086090 -2.1086090 -2.1085305 :EIG00016: -2.1085305 -2.1071430 -2.1071292 -1.3819197 -1.3255385 :EIG00021: -1.1456535 -1.1456535 -1.1416407 -1.1413417 -1.1413417 :EIG00026: -1.1165666 -0.4273544 -0.3423917 -0.0392778 -0.0392778 :EIG00031: -0.0337641 0.0033336 0.0699056 0.0699056 0.1101651 :EIG00036: 0.1564084 0.1950977 0.1950977 0.2374793 0.2823595 :EIG00041: 0.2823595 0.3492848 0.3754310 0.3975963 0.4216005 :EIG00046: 0.4216005 0.4435305 0.4998126 0.6148791 0.6148791 :EIG00051: 0.6699534 0.6775357 0.7189871 0.7198381 0.7794664 :EIG00056: 0.7976858 0.8168990 0.8669102 0.8669102 0.8748861 :EIG00061: 0.8779561 0.8779561 0.9235832 0.9289779 1.0158028 :EIG00066: 1.0245810 1.0245810 1.1678799 1.2416738 1.2549567 :EIG00071: 1.2549567 1.2790013 1.4458698 1.4484254 1.4511901 :EIG00076: 1.4511901 1.4624369 1.4624369 1.5028651 1.5632552 :EIG00081: 1.6046220 1.6794499 1.7254674 1.7284294 1.7284294 :EIG00086: 1.7946132 1.8117672 1.8117672 1.8268627 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180876 0.226936 2.00000000 :BAN00039: 39 0.205800 0.283571 2.00000000 :BAN00040: 40 0.226956 0.284483 2.00000000 :BAN00041: 41 0.261616 0.316038 2.00000000 :BAN00042: 42 0.283784 0.351808 2.00000000 :BAN00043: 43 0.287693 0.387149 2.00000000 :BAN00044: 44 0.290977 0.397604 2.00000000 :BAN00045: 45 0.346596 0.422090 1.91130499 :BAN00046: 46 0.346596 0.422090 1.87432321 :BAN00047: 47 0.376352 0.508403 0.11843438 :BAN00048: 48 0.376551 0.522813 0.09593743 :BAN00049: 49 0.468257 0.614879 0.00000000 :BAN00050: 50 0.468257 0.614879 0.00000000 :BAN00051: 51 0.658999 0.740959 0.00000000 :BAN00052: 52 0.675890 0.760210 0.00000000 :BAN00053: 53 0.716559 0.785599 0.00000000 Energy to separate low and high energystates: -0.11214 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89822 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49488 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.060063 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3936 6.4424 6.1888 0.0280 2.1281 4.3144 0.0000 1.3083 1.2553 1.1960 2.4292 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0904 -0.3911 6.0631 -3.4475 0.0733 -0.3786 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3033 0.1663 0.3793 0.1994 6.1155 0.3299 0.0219 0.2464 :VZZ001: EFG INSIDE SPHERE 1 = 1.008975 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788640 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1708 1.591510.0138 0.0103 0.5471 1.0443 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0837 -0.3476 0.0107 -0.5223 9.9573 -2.1086 0.0003 -2.3602 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0871 0.1771 1.5808 0.2032 0.0565 0.3118 0.0101 0.3277 :VZZ002: EFG INSIDE SPHERE 2 = -4.370502 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892862 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5350 5.6114 -1.1423 0.0056 -0.9328 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0960 0.0965 0.0798 0.1782 0.1358 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.028872 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346734 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2816 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1426 5.3196 0.0075 0.0096 0.1441 0.0019 0.1043 :VZZ004: EFG INSIDE SPHERE 4 = 1.325597 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.945418548 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3979025519 = 26.1915254802 sum_i Sigma_oo(i)*n(i)/2= 82.0296235737 *n/2= 81.9996809777 :EORB -0.676449011112 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.387003462 Ry :2S 001: 2S -59.312472381 Ry :2PP001: 2P* -51.014576329 Ry :2P 001: 2P -50.097162451 Ry :3S 001: 3S -5.980319908 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 620.855 0.000 0.000 -620.855 :1S 002: 1S -860.211964795 Ry :2S 002: 2S -108.345129344 Ry :2PP002: 2P* -96.701578795 Ry :2P 002: 2P -94.014308042 Ry :3S 002: 3S -13.102555067 Ry :3PP002: 3P* -9.191532188 Ry :3P 002: 3P -8.822496133 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.394 0.000 0.000 97.394 :1S 003: 1S -289.310626052 Ry :2S 003: 2S -29.514665034 Ry :2PP003: 2P* -23.843311102 Ry :2P 003: 2P -23.572275438 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777254205 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.979572 0.000000 14883.125273 14889.104844 :RTO002: 2 39.000674 0.000000 34991.542923 35030.543598 :RTO003: 3 61.133422 0.000000 6037.072247 6098.205669 :RTO004: 4 23.386834 0.000000 439.213005 462.599839 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8233311 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0591298 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877803 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928621 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467339 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8297534 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0575831 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878783 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929264 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467355 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0024571 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001374 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000533 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000097 :DIS : CHARGE DISTANCE ( 0.0024571 for atom 1 spin 1) 0.0006644 :BIG check (qbig,qrms,qtot) 0.819D-03 0.870D-03 0.664D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95705 DISTAN 0.0003004 :CHARG: CLM CHARGE TOTAL 4.31737 DISTAN 0.0008068 :REDuction and DMIX in Broyd: 1.0983 0.2000 :INFO : Dynamic rescale 0.511D+01 :INFO : Number of Memory Steps 8 Skipping 76 :INFO : Reduction 1.0574 Expected 0.0265 Next 0.0202 All 1.0583 :INFO : Bounds 0.984D-01 0.200D+00 0.496D+01 0.984D-01 :DIRM : MEMORY 8/8 RESCALE 5.107 RED 1.057 PRED 0.027 NEXT 0.020 :INFO : DMIXM and Projections 0.984D-01 0.202D-01 :DIRP : |BROYD|= 0.682D-03 |PRATT|= 0.556D-03 ANGLE= 31.8 DEGREES :DIRB : |BROYD|= 0.281D-02 |PRATT|= 0.337D-02 ANGLE= 39.0 DEGREES MSEC1 MIXING SCHEME WITH 0.098 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8297791 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0575659 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878883 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929220 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467342 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.904299 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.010 0.000 0.000 175.010 partial forces :FOR003: 3.ATOM 2.988 0.000 0.000 -2.988 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.010 partial forces :FCA003: 3.ATOM 0.000 0.000 -2.988 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.010000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -2.988000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE560:560. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39247E+00 :EFG001: EFG = 0.99238 *10**21 V / m**2 V20 TOT/SRF= 0.85943 -0.02294 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49619 0.00000 0.00000 -0.49619 0.00000 0.00000 0.00000 -0.49619 0.00000 0.00000 -0.49619 0.00000 0.00000 0.00000 0.99238 0.00000 0.00000 0.99238 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17759E+00 :EFG002: EFG = -4.37583 *10**21 V / m**2 V20 TOT/SRF= -3.78958 -0.01413 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.18791 0.00000 0.00000 2.18791 0.00000 0.00000 0.00000 2.18791 0.00000 0.00000 2.18791 0.00000 0.00000 0.00000 -4.37583 0.00000 0.00000 -4.37583 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10546E+00 :EFG003: EFG = -0.04411 *10**21 V / m**2 V20 TOT/SRF= -0.03820 -0.01084 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02206 0.00000 0.00000 0.02206 0.00000 0.00000 0.00000 0.02206 0.00000 0.00000 0.02206 0.00000 0.00000 0.00000 -0.04411 0.00000 0.00000 -0.04411 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51445E+00 :EFG004: EFG = 1.30604 *10**21 V / m**2 V20 TOT/SRF= 1.13106 -0.01520 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65302 0.00000 0.00000 -0.65302 0.00000 0.00000 0.00000 -0.65302 0.00000 0.00000 -0.65302 0.00000 0.00000 0.00000 1.30604 0.00000 0.00000 1.30604 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 796.137 0.000 0.000 796.137 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.490 0.000 0.000 -100.490 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4146123E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4146123E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3900241E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3900241E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312548E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312548E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105325E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105325E-01 :DEN : DENSITY INTEGRALS = -7306.464776 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51877 0.20508 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28767 -0.51877 -0.76890 v5,v5c,v5x -0.51976 0.20508 -0.72484 :VZERY:v0,v0c,v0x -0.71390 0.00000 -0.71390 v5,v5c,v5x -0.71390 0.00000 -0.71390 :VZERX:v0,v0c,v0x 0.14898 0.74871 -0.59973 v5,v5c,v5x 0.14898 0.74871 -0.59973 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4935 E(BOTTOM)= -3.531 E(TOP)= -3.456 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4921171 -3.4921171 -3.4857318 -3.4857318 -3.4828294 :EIG00006: -3.4814184 -2.5412752 -2.5385299 -2.1099313 -2.1097677 :EIG00011: -2.1089654 -2.1089650 -2.1086070 -2.1086070 -2.1085285 :EIG00016: -2.1085285 -2.1071406 -2.1071268 -1.3819120 -1.3255300 :EIG00021: -1.1456512 -1.1456512 -1.1416395 -1.1413395 -1.1413395 :EIG00026: -1.1165648 -0.4273605 -0.3423935 -0.0392700 -0.0392700 :EIG00031: -0.0337569 0.0033421 0.0699139 0.0699139 0.1101665 :EIG00036: 0.1564109 0.1951099 0.1951099 0.2374932 0.2823664 :EIG00041: 0.2823664 0.3493085 0.3754518 0.3976156 0.4216177 :EIG00046: 0.4216177 0.4435573 0.4998167 0.6148948 0.6148948 :EIG00051: 0.6699521 0.6775427 0.7189939 0.7198412 0.7794711 :EIG00056: 0.7976892 0.8169033 0.8669113 0.8669113 0.8748892 :EIG00061: 0.8779584 0.8779584 0.9235878 0.9289787 1.0158035 :EIG00066: 1.0245801 1.0245801 1.1678812 1.2416754 1.2549570 :EIG00071: 1.2549570 1.2790061 1.4458752 1.4484233 1.4511914 :EIG00076: 1.4511914 1.4624411 1.4624411 1.5028655 1.5632528 :EIG00081: 1.6046220 1.6794520 1.7254647 1.7284306 1.7284306 :EIG00086: 1.7946190 1.8117679 1.8117679 1.8268620 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180876 0.226938 2.00000000 :BAN00039: 39 0.205810 0.283589 2.00000000 :BAN00040: 40 0.226966 0.284500 2.00000000 :BAN00041: 41 0.261631 0.316057 2.00000000 :BAN00042: 42 0.283796 0.351833 2.00000000 :BAN00043: 43 0.287700 0.387169 2.00000000 :BAN00044: 44 0.290972 0.397623 2.00000000 :BAN00045: 45 0.346619 0.422107 1.91130140 :BAN00046: 46 0.346619 0.422107 1.87429978 :BAN00047: 47 0.376382 0.508417 0.11842145 :BAN00048: 48 0.376580 0.522824 0.09596132 :BAN00049: 49 0.468282 0.614895 0.00000000 :BAN00050: 50 0.468282 0.614895 0.00000000 :BAN00051: 51 0.659002 0.740966 0.00000000 :BAN00052: 52 0.675896 0.760213 0.00000000 :BAN00053: 53 0.716557 0.785603 0.00000000 Energy to separate low and high energystates: -0.11214 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89824 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49490 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059883 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3937 6.4425 6.1886 0.0280 2.1281 4.3144 0.0000 1.3082 1.2553 1.1959 2.4291 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0904 -0.3911 6.0631 -3.4474 0.0733 -0.3786 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3033 0.1663 0.3793 0.1994 6.1153 0.3299 0.0219 0.2465 :VZZ001: EFG INSIDE SPHERE 1 = 1.013189 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788688 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1708 1.591510.0138 0.0103 0.5472 1.0443 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0837 -0.3476 0.0107 -0.5223 9.9573 -2.1086 0.0003 -2.3602 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0871 0.1771 1.5808 0.2032 0.0565 0.3119 0.0101 0.3278 :VZZ002: EFG INSIDE SPHERE 2 = -4.371522 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892874 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0359 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5350 5.6114 -1.1423 0.0056 -0.9329 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0960 0.0965 0.0798 0.1782 0.1358 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.028847 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346733 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3412 0.0406 -1.1521 0.0117 -1.2816 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1426 5.3196 0.0075 0.0096 0.1441 0.0019 0.1043 :VZZ004: EFG INSIDE SPHERE 4 = 1.325515 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.944505955 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3979025519 = 26.1915254802 sum_i Sigma_oo(i)*n(i)/2= 82.0296235737 *n/2= 81.9996809777 :EORB -0.676449011112 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.386800316 Ry :2S 001: 2S -59.312332649 Ry :2PP001: 2P* -51.014427616 Ry :2P 001: 2P -50.097014551 Ry :3S 001: 3S -5.980279122 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 620.949 0.000 0.000 -620.949 :1S 002: 1S -860.211955713 Ry :2S 002: 2S -108.345122927 Ry :2PP002: 2P* -96.701571899 Ry :2P 002: 2P -94.014301207 Ry :3S 002: 3S -13.102553260 Ry :3PP002: 3P* -9.191530366 Ry :3P 002: 3P -8.822494364 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.504 0.000 0.000 97.504 :1S 003: 1S -289.310635512 Ry :2S 003: 2S -29.514672891 Ry :2PP003: 2P* -23.843319183 Ry :2P 003: 2P -23.572283499 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777242838 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.979723 0.000000 14883.122483 14889.102206 :RTO002: 2 39.000697 0.000000 34991.542247 35030.542945 :RTO003: 3 61.133497 0.000000 6037.072225 6098.205723 :RTO004: 4 23.386825 0.000000 439.213007 462.599833 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8235728 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0589499 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878284 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928735 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467335 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8297791 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0575659 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878883 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929220 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467342 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0021604 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001077 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000468 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000106 :DIS : CHARGE DISTANCE ( 0.0021604 for atom 1 spin 1) 0.0005814 :BIG check (qbig,qrms,qtot) 0.720D-03 0.765D-03 0.581D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95707 DISTAN 0.0002673 :CHARG: CLM CHARGE TOTAL 4.31736 DISTAN 0.0007036 :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.523D+01 :INFO : Number of Memory Steps 8 Skipping 77 :INFO : Reduction 0.8811 Expected 0.0202 Next 0.0341 All 0.8726 :INFO : Bounds 0.113D+00 0.200D+00 0.293D+01 0.113D+00 :DIRM : MEMORY 8/8 RESCALE 5.234 RED 0.881 PRED 0.020 NEXT 0.034 :INFO : DMIXM and Projections 0.113D+00 0.341D-01 :DIRP : |BROYD|= 0.739D-03 |PRATT|= 0.581D-03 ANGLE= 24.4 DEGREES :DIRB : |BROYD|= 0.335D-02 |PRATT|= 0.338D-02 ANGLE= 39.0 DEGREES MSEC1 MIXING SCHEME WITH 0.113 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8297645 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0575530 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879113 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929219 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467315 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.904257 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.188 0.000 0.000 175.188 partial forces :FOR003: 3.ATOM 2.986 0.000 0.000 -2.986 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.188 partial forces :FCA003: 3.ATOM 0.000 0.000 -2.986 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.188000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -2.986000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE561:561. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39244E+00 :EFG001: EFG = 0.98857 *10**21 V / m**2 V20 TOT/SRF= 0.85613 -0.02297 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49428 0.00000 0.00000 -0.49428 0.00000 0.00000 0.00000 -0.49428 0.00000 0.00000 -0.49428 0.00000 0.00000 0.00000 0.98857 0.00000 0.00000 0.98857 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17759E+00 :EFG002: EFG = -4.37928 *10**21 V / m**2 V20 TOT/SRF= -3.79257 -0.01412 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.18964 0.00000 0.00000 2.18964 0.00000 0.00000 0.00000 2.18964 0.00000 0.00000 2.18964 0.00000 0.00000 0.00000 -4.37928 0.00000 0.00000 -4.37928 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10547E+00 :EFG003: EFG = -0.04305 *10**21 V / m**2 V20 TOT/SRF= -0.03728 -0.01082 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02152 0.00000 0.00000 0.02152 0.00000 0.00000 0.00000 0.02152 0.00000 0.00000 0.02152 0.00000 0.00000 0.00000 -0.04305 0.00000 0.00000 -0.04305 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51445E+00 :EFG004: EFG = 1.30586 *10**21 V / m**2 V20 TOT/SRF= 1.13091 -0.01521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65293 0.00000 0.00000 -0.65293 0.00000 0.00000 0.00000 -0.65293 0.00000 0.00000 -0.65293 0.00000 0.00000 0.00000 1.30586 0.00000 0.00000 1.30586 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 796.288 0.000 0.000 796.288 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.500 0.000 0.000 -100.500 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4145999E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4145999E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3899097E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3899097E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312646E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312646E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105395E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105395E-01 :DEN : DENSITY INTEGRALS = -7306.470392 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51882 0.20508 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28769 -0.51882 -0.76888 v5,v5c,v5x -0.51976 0.20508 -0.72484 :VZERY:v0,v0c,v0x -0.71390 0.00000 -0.71390 v5,v5c,v5x -0.71390 0.00000 -0.71390 :VZERX:v0,v0c,v0x 0.14898 0.74871 -0.59973 v5,v5c,v5x 0.14898 0.74871 -0.59973 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4935 E(BOTTOM)= -3.531 E(TOP)= -3.456 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4920724 -3.4920724 -3.4856865 -3.4856865 -3.4827806 :EIG00006: -3.4813695 -2.5412702 -2.5385249 -2.1099205 -2.1097568 :EIG00011: -2.1089546 -2.1089541 -2.1085960 -2.1085960 -2.1085175 :EIG00016: -2.1085175 -2.1071296 -2.1071158 -1.3819043 -1.3255219 :EIG00021: -1.1456451 -1.1456451 -1.1416356 -1.1413335 -1.1413335 :EIG00026: -1.1165605 -0.4273645 -0.3423913 -0.0392625 -0.0392625 :EIG00031: -0.0337492 0.0033508 0.0699217 0.0699217 0.1101682 :EIG00036: 0.1564156 0.1951251 0.1951251 0.2375139 0.2823766 :EIG00041: 0.2823766 0.3493346 0.3754754 0.3976440 0.4216379 :EIG00046: 0.4216379 0.4435946 0.4998230 0.6149157 0.6149157 :EIG00051: 0.6699519 0.6775517 0.7190057 0.7198455 0.7794787 :EIG00056: 0.7976952 0.8169108 0.8669136 0.8669136 0.8748940 :EIG00061: 0.8779631 0.8779631 0.9235942 0.9289796 1.0158058 :EIG00066: 1.0245805 1.0245805 1.1678827 1.2416777 1.2549586 :EIG00071: 1.2549586 1.2790146 1.4458838 1.4484223 1.4511917 :EIG00076: 1.4511917 1.4624473 1.4624473 1.5028666 1.5632506 :EIG00081: 1.6046213 1.6794545 1.7254629 1.7284327 1.7284327 :EIG00086: 1.7946256 1.8117699 1.8117699 1.8268633 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180877 0.226943 2.00000000 :BAN00039: 39 0.205824 0.283610 2.00000000 :BAN00040: 40 0.226980 0.284521 2.00000000 :BAN00041: 41 0.261653 0.316082 2.00000000 :BAN00042: 42 0.283811 0.351860 2.00000000 :BAN00043: 43 0.287707 0.387191 2.00000000 :BAN00044: 44 0.290967 0.397651 2.00000000 :BAN00045: 45 0.346645 0.422127 1.91131156 :BAN00046: 46 0.346645 0.422127 1.87428205 :BAN00047: 47 0.376416 0.508435 0.11841568 :BAN00048: 48 0.376614 0.522840 0.09599001 :BAN00049: 49 0.468315 0.614916 0.00000000 :BAN00050: 50 0.468315 0.614916 0.00000000 :BAN00051: 51 0.659007 0.740975 0.00000000 :BAN00052: 52 0.675905 0.760218 0.00000000 :BAN00053: 53 0.716557 0.785609 0.00000000 Energy to separate low and high energystates: -0.11213 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89826 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49492 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059679 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3937 6.4425 6.1883 0.0280 2.1281 4.3144 0.0000 1.3082 1.2553 1.1959 2.4289 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0904 -0.3911 6.0632 -3.4474 0.0733 -0.3786 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3033 0.1663 0.3793 0.1994 6.1150 0.3299 0.0219 0.2465 :VZZ001: EFG INSIDE SPHERE 1 = 1.015240 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788729 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1708 1.591610.0138 0.0103 0.5472 1.0444 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0837 -0.3476 0.0107 -0.5223 9.9573 -2.1086 0.0003 -2.3602 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0871 0.1771 1.5808 0.2032 0.0565 0.3119 0.0101 0.3278 :VZZ002: EFG INSIDE SPHERE 2 = -4.372980 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892885 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0359 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5350 5.6114 -1.1423 0.0056 -0.9329 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0961 0.0965 0.0798 0.1782 0.1358 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.028739 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346736 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3412 0.0406 -1.1521 0.0117 -1.2816 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1426 5.3196 0.0075 0.0096 0.1441 0.0019 0.1043 :VZZ004: EFG INSIDE SPHERE 4 = 1.325362 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.943151757 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3979025519 = 26.1915254802 sum_i Sigma_oo(i)*n(i)/2= 82.0296235737 *n/2= 81.9996809777 :EORB -0.676449011112 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.386570863 Ry :2S 001: 2S -59.312170154 Ry :2PP001: 2P* -51.014255596 Ry :2P 001: 2P -50.096843395 Ry :3S 001: 3S -5.980228654 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 621.019 0.000 0.000 -621.019 :1S 002: 1S -860.211938495 Ry :2S 002: 2S -108.345108349 Ry :2PP002: 2P* -96.701556906 Ry :2P 002: 2P -94.014286268 Ry :3S 002: 3S -13.102541882 Ry :3PP002: 3P* -9.191519014 Ry :3P 002: 3P -8.822483065 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.532 0.000 0.000 97.532 :1S 003: 1S -289.310639735 Ry :2S 003: 2S -29.514674568 Ry :2PP003: 2P* -23.843321177 Ry :2P 003: 2P -23.572285469 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777232388 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.979944 0.000000 14883.119897 14889.099841 :RTO002: 2 39.000557 0.000000 34991.542120 35030.542677 :RTO003: 3 61.133546 0.000000 6037.072270 6098.205816 :RTO004: 4 23.386825 0.000000 439.213006 462.599831 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8238721 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0587453 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878694 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928848 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467361 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8297645 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0575530 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879113 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929219 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467315 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0018142 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000924 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000485 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000136 :DIS : CHARGE DISTANCE ( 0.0018142 for atom 1 spin 1) 0.0004922 :BIG check (qbig,qrms,qtot) 0.605D-03 0.642D-03 0.492D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95702 DISTAN 0.0002283 :CHARG: CLM CHARGE TOTAL 4.31736 DISTAN 0.0005827 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.536D+01 :INFO : Number of Memory Steps 8 Skipping 78 :INFO : Reduction 0.8412 Expected 0.0341 Next 0.0351 All 0.8289 :INFO : Bounds 0.136D+00 0.200D+00 0.285D+01 0.136D+00 :DIRM : MEMORY 8/8 RESCALE 5.363 RED 0.841 PRED 0.034 NEXT 0.035 :INFO : DMIXM and Projections 0.136D+00 0.351D-01 :DIRP : |BROYD|= 0.864D-04 |PRATT|= 0.614D-03 ANGLE= 44.1 DEGREES :DIRB : |BROYD|= 0.389D-03 |PRATT|= 0.338D-02 ANGLE= 44.2 DEGREES MSEC1 MIXING SCHEME WITH 0.136 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8297454 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0575538 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879169 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929231 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467334 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.904209 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.269 0.000 0.000 175.269 partial forces :FOR003: 3.ATOM 2.968 0.000 0.000 -2.968 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.269 partial forces :FCA003: 3.ATOM 0.000 0.000 -2.968 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.269000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -2.968000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE562:562. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39243E+00 :EFG001: EFG = 0.98969 *10**21 V / m**2 V20 TOT/SRF= 0.85710 -0.02297 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49485 0.00000 0.00000 -0.49485 0.00000 0.00000 0.00000 -0.49485 0.00000 0.00000 -0.49485 0.00000 0.00000 0.00000 0.98969 0.00000 0.00000 0.98969 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17759E+00 :EFG002: EFG = -4.37889 *10**21 V / m**2 V20 TOT/SRF= -3.79223 -0.01412 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.18944 0.00000 0.00000 2.18944 0.00000 0.00000 0.00000 2.18944 0.00000 0.00000 2.18944 0.00000 0.00000 0.00000 -4.37889 0.00000 0.00000 -4.37889 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10547E+00 :EFG003: EFG = -0.04320 *10**21 V / m**2 V20 TOT/SRF= -0.03742 -0.01082 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02160 0.00000 0.00000 0.02160 0.00000 0.00000 0.00000 0.02160 0.00000 0.00000 0.02160 0.00000 0.00000 0.00000 -0.04320 0.00000 0.00000 -0.04320 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51446E+00 :EFG004: EFG = 1.30583 *10**21 V / m**2 V20 TOT/SRF= 1.13088 -0.01520 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65291 0.00000 0.00000 -0.65291 0.00000 0.00000 0.00000 -0.65291 0.00000 0.00000 -0.65291 0.00000 0.00000 0.00000 1.30583 0.00000 0.00000 1.30583 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 796.413 0.000 0.000 796.413 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.550 0.000 0.000 -100.550 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4146059E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4146059E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3899056E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3899056E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312664E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312664E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105378E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105378E-01 :DEN : DENSITY INTEGRALS = -7306.471188 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51882 0.20509 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28770 -0.51882 -0.76888 v5,v5c,v5x -0.51975 0.20509 -0.72484 :VZERY:v0,v0c,v0x -0.71390 0.00000 -0.71390 v5,v5c,v5x -0.71390 0.00000 -0.71390 :VZERX:v0,v0c,v0x 0.14898 0.74871 -0.59972 v5,v5c,v5x 0.14898 0.74871 -0.59972 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4935 E(BOTTOM)= -3.531 E(TOP)= -3.456 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4920670 -3.4920670 -3.4856811 -3.4856811 -3.4827770 :EIG00006: -3.4813658 -2.5412647 -2.5385195 -2.1099221 -2.1097585 :EIG00011: -2.1089563 -2.1089558 -2.1085977 -2.1085977 -2.1085192 :EIG00016: -2.1085192 -2.1071313 -2.1071176 -1.3818971 -1.3255144 :EIG00021: -1.1456397 -1.1456397 -1.1416306 -1.1413281 -1.1413281 :EIG00026: -1.1165553 -0.4273684 -0.3423935 -0.0392551 -0.0392551 :EIG00031: -0.0337432 0.0033578 0.0699291 0.0699291 0.1101663 :EIG00036: 0.1564144 0.1951241 0.1951241 0.2375147 0.2823748 :EIG00041: 0.2823748 0.3493352 0.3754768 0.3976468 0.4216378 :EIG00046: 0.4216378 0.4435986 0.4998237 0.6149169 0.6149169 :EIG00051: 0.6699505 0.6775543 0.7190059 0.7198469 0.7794837 :EIG00056: 0.7976989 0.8169155 0.8669162 0.8669162 0.8748968 :EIG00061: 0.8779664 0.8779664 0.9235971 0.9289780 1.0158060 :EIG00066: 1.0245800 1.0245800 1.1678835 1.2416774 1.2549589 :EIG00071: 1.2549589 1.2790183 1.4458825 1.4484192 1.4511898 :EIG00076: 1.4511898 1.4624494 1.4624494 1.5028675 1.5632492 :EIG00081: 1.6046221 1.6794559 1.7254608 1.7284321 1.7284321 :EIG00086: 1.7946323 1.8117697 1.8117697 1.8268607 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180874 0.226941 2.00000000 :BAN00039: 39 0.205823 0.283610 2.00000000 :BAN00040: 40 0.226979 0.284521 2.00000000 :BAN00041: 41 0.261653 0.316084 2.00000000 :BAN00042: 42 0.283810 0.351861 2.00000000 :BAN00043: 43 0.287704 0.387192 2.00000000 :BAN00044: 44 0.290964 0.397654 2.00000000 :BAN00045: 45 0.346647 0.422127 1.91131501 :BAN00046: 46 0.346647 0.422127 1.87428041 :BAN00047: 47 0.376418 0.508436 0.11841336 :BAN00048: 48 0.376616 0.522841 0.09599122 :BAN00049: 49 0.468317 0.614917 0.00000000 :BAN00050: 50 0.468317 0.614917 0.00000000 :BAN00051: 51 0.659010 0.740977 0.00000000 :BAN00052: 52 0.675907 0.760220 0.00000000 :BAN00053: 53 0.716554 0.785611 0.00000000 Energy to separate low and high energystates: -0.11212 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89826 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49492 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059656 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3937 6.4425 6.1883 0.0280 2.1281 4.3144 0.0000 1.3082 1.2553 1.1959 2.4289 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0904 -0.3911 6.0632 -3.4474 0.0733 -0.3786 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3033 0.1663 0.3793 0.1994 6.1150 0.3299 0.0219 0.2465 :VZZ001: EFG INSIDE SPHERE 1 = 1.014783 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788735 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1708 1.591610.0138 0.0103 0.5472 1.0444 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0837 -0.3476 0.0107 -0.5223 9.9573 -2.1086 0.0003 -2.3602 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0871 0.1771 1.5808 0.2032 0.0565 0.3119 0.0101 0.3278 :VZZ002: EFG INSIDE SPHERE 2 = -4.373045 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892884 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0359 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5350 5.6114 -1.1423 0.0056 -0.9329 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0960 0.0965 0.0799 0.1782 0.1358 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.028736 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346733 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3412 0.0406 -1.1521 0.0117 -1.2816 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1426 5.3196 0.0075 0.0096 0.1441 0.0019 0.1043 :VZZ004: EFG INSIDE SPHERE 4 = 1.325428 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.942948285 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3979025519 = 26.1915254802 sum_i Sigma_oo(i)*n(i)/2= 82.0296235737 *n/2= 81.9996809777 :EORB -0.676449011112 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.386539071 Ry :2S 001: 2S -59.312147305 Ry :2PP001: 2P* -51.014231462 Ry :2P 001: 2P -50.096819377 Ry :3S 001: 3S -5.980223049 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 621.080 0.000 0.000 -621.080 :1S 002: 1S -860.211943706 Ry :2S 002: 2S -108.345112633 Ry :2PP002: 2P* -96.701561386 Ry :2P 002: 2P -94.014290722 Ry :3S 002: 3S -13.102543609 Ry :3PP002: 3P* -9.191520738 Ry :3P 002: 3P -8.822484751 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.545 0.000 0.000 97.545 :1S 003: 1S -289.310631314 Ry :2S 003: 2S -29.514666855 Ry :2PP003: 2P* -23.843313362 Ry :2P 003: 2P -23.572277661 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777225647 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.979997 0.000000 14883.119566 14889.099563 :RTO002: 2 39.000562 0.000000 34991.542241 35030.542803 :RTO003: 3 61.133518 0.000000 6037.072264 6098.205782 :RTO004: 4 23.386823 0.000000 439.213007 462.599829 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8239129 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0587229 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878755 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928833 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467334 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8297454 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0575538 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879169 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929231 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467334 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0017601 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000885 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000457 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000099 :DIS : CHARGE DISTANCE ( 0.0017601 for atom 1 spin 1) 0.0004760 :BIG check (qbig,qrms,qtot) 0.587D-03 0.623D-03 0.476D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95703 DISTAN 0.0002243 :CHARG: CLM CHARGE TOTAL 4.31736 DISTAN 0.0005673 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.547D+01 :INFO : Number of Memory Steps 8 Skipping 79 :INFO : Reduction 0.9781 Expected 0.0351 Next 0.0232 All 0.9739 :INFO : Bounds 0.140D+00 0.200D+00 0.431D+01 0.140D+00 :DIRM : MEMORY 8/8 RESCALE 5.467 RED 0.978 PRED 0.035 NEXT 0.023 :INFO : DMIXM and Projections 0.140D+00 0.232D-01 :DIRP : |BROYD|= 0.293D-03 |PRATT|= 0.631D-03 ANGLE= 119.7 DEGREES :DIRB : |BROYD|= 0.742D-03 |PRATT|= 0.338D-02 ANGLE= 125.2 DEGREES MSEC1 MIXING SCHEME WITH 0.140 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8297146 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0575606 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879196 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929243 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467382 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.904206 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.333 0.000 0.000 175.333 partial forces :FOR003: 3.ATOM 3.005 0.000 0.000 -3.005 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.333 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.005 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.333000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.005000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE563:563. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39243E+00 :EFG001: EFG = 0.99438 *10**21 V / m**2 V20 TOT/SRF= 0.86116 -0.02297 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49719 0.00000 0.00000 -0.49719 0.00000 0.00000 0.00000 -0.49719 0.00000 0.00000 -0.49719 0.00000 0.00000 0.00000 0.99438 0.00000 0.00000 0.99438 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17759E+00 :EFG002: EFG = -4.37713 *10**21 V / m**2 V20 TOT/SRF= -3.79071 -0.01413 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.18857 0.00000 0.00000 2.18857 0.00000 0.00000 0.00000 2.18857 0.00000 0.00000 2.18857 0.00000 0.00000 0.00000 -4.37713 0.00000 0.00000 -4.37713 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10548E+00 :EFG003: EFG = -0.04417 *10**21 V / m**2 V20 TOT/SRF= -0.03826 -0.01083 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02209 0.00000 0.00000 0.02209 0.00000 0.00000 0.00000 0.02209 0.00000 0.00000 0.02209 0.00000 0.00000 0.00000 -0.04417 0.00000 0.00000 -0.04417 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51447E+00 :EFG004: EFG = 1.30592 *10**21 V / m**2 V20 TOT/SRF= 1.13096 -0.01520 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65296 0.00000 0.00000 -0.65296 0.00000 0.00000 0.00000 -0.65296 0.00000 0.00000 -0.65296 0.00000 0.00000 0.00000 1.30592 0.00000 0.00000 1.30592 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 796.574 0.000 0.000 796.574 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.628 0.000 0.000 -100.628 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4146132E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4146132E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3899281E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3899281E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312695E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312695E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105296E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105296E-01 :DEN : DENSITY INTEGRALS = -7306.470878 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51882 0.20510 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28770 -0.51882 -0.76888 v5,v5c,v5x -0.51974 0.20510 -0.72484 :VZERY:v0,v0c,v0x -0.71390 0.00000 -0.71390 v5,v5c,v5x -0.71390 0.00000 -0.71390 :VZERX:v0,v0c,v0x 0.14898 0.74870 -0.59972 v5,v5c,v5x 0.14898 0.74870 -0.59972 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4935 E(BOTTOM)= -3.531 E(TOP)= -3.456 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4920685 -3.4920685 -3.4856826 -3.4856826 -3.4827836 :EIG00006: -3.4813725 -2.5412575 -2.5385123 -2.1099292 -2.1097656 :EIG00011: -2.1089634 -2.1089629 -2.1086049 -2.1086049 -2.1085264 :EIG00016: -2.1085264 -2.1071385 -2.1071248 -1.3818871 -1.3255041 :EIG00021: -1.1456331 -1.1456331 -1.1416238 -1.1413215 -1.1413215 :EIG00026: -1.1165481 -0.4273733 -0.3423978 -0.0392447 -0.0392447 :EIG00031: -0.0337355 0.0033667 0.0699394 0.0699394 0.1101636 :EIG00036: 0.1564128 0.1951191 0.1951191 0.2375125 0.2823696 :EIG00041: 0.2823696 0.3493301 0.3754732 0.3976462 0.4216331 :EIG00046: 0.4216331 0.4435971 0.4998230 0.6149130 0.6149130 :EIG00051: 0.6699480 0.6775557 0.7190034 0.7198476 0.7794892 :EIG00056: 0.7977029 0.8169204 0.8669197 0.8669197 0.8748997 :EIG00061: 0.8779703 0.8779703 0.9235999 0.9289758 1.0158055 :EIG00066: 1.0245790 1.0245790 1.1678852 1.2416767 1.2549590 :EIG00071: 1.2549590 1.2790207 1.4458781 1.4484145 1.4511870 :EIG00076: 1.4511870 1.4624507 1.4624507 1.5028691 1.5632482 :EIG00081: 1.6046239 1.6794576 1.7254573 1.7284303 1.7284303 :EIG00086: 1.7946420 1.8117690 1.8117690 1.8268547 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180869 0.226937 2.00000000 :BAN00039: 39 0.205818 0.283606 2.00000000 :BAN00040: 40 0.226975 0.284518 2.00000000 :BAN00041: 41 0.261651 0.316080 2.00000000 :BAN00042: 42 0.283806 0.351856 2.00000000 :BAN00043: 43 0.287699 0.387189 2.00000000 :BAN00044: 44 0.290961 0.397653 2.00000000 :BAN00045: 45 0.346643 0.422122 1.91131946 :BAN00046: 46 0.346643 0.422122 1.87428192 :BAN00047: 47 0.376413 0.508434 0.11841312 :BAN00048: 48 0.376611 0.522839 0.09598549 :BAN00049: 49 0.468314 0.614913 0.00000000 :BAN00050: 50 0.468314 0.614913 0.00000000 :BAN00051: 51 0.659011 0.740976 0.00000000 :BAN00052: 52 0.675909 0.760220 0.00000000 :BAN00053: 53 0.716549 0.785613 0.00000000 Energy to separate low and high energystates: -0.11211 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89826 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49492 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059662 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3937 6.4425 6.1883 0.0280 2.1281 4.3144 0.0000 1.3082 1.2553 1.1959 2.4289 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0904 -0.3911 6.0632 -3.4474 0.0733 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3033 0.1663 0.3793 0.1994 6.1150 0.3299 0.0219 0.2465 :VZZ001: EFG INSIDE SPHERE 1 = 1.013042 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788739 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1708 1.591610.0138 0.0103 0.5472 1.0444 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0837 -0.3476 0.0107 -0.5223 9.9573 -2.1086 0.0003 -2.3602 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0871 0.1771 1.5808 0.2032 0.0565 0.3119 0.0101 0.3278 :VZZ002: EFG INSIDE SPHERE 2 = -4.372726 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892879 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0359 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5350 5.6114 -1.1423 0.0056 -0.9329 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0961 0.0965 0.0799 0.1782 0.1358 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.028805 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346728 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3412 0.0406 -1.1521 0.0117 -1.2816 0.0048 -1.3076 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1426 5.3196 0.0075 0.0096 0.1441 0.0019 0.1043 :VZZ004: EFG INSIDE SPHERE 4 = 1.325598 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.942970946 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3979025519 = 26.1915254802 sum_i Sigma_oo(i)*n(i)/2= 82.0296235737 *n/2= 81.9996809777 :EORB -0.676449011112 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.386551742 Ry :2S 001: 2S -59.312155012 Ry :2PP001: 2P* -51.014239862 Ry :2P 001: 2P -50.096827715 Ry :3S 001: 3S -5.980226194 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 621.150 0.000 0.000 -621.150 :1S 002: 1S -860.211960830 Ry :2S 002: 2S -108.345126656 Ry :2PP002: 2P* -96.701575999 Ry :2P 002: 2P -94.014305258 Ry :3S 002: 3S -13.102550948 Ry :3PP002: 3P* -9.191528058 Ry :3P 002: 3P -8.822491968 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.547 0.000 0.000 97.547 :1S 003: 1S -289.310615196 Ry :2S 003: 2S -29.514652945 Ry :2PP003: 2P* -23.843299140 Ry :2P 003: 2P -23.572263460 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777218326 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.980007 0.000000 14883.119736 14889.099742 :RTO002: 2 39.000620 0.000000 34991.542468 35030.543088 :RTO003: 3 61.133454 0.000000 6037.072226 6098.205681 :RTO004: 4 23.386822 0.000000 439.213009 462.599831 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8239124 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0587284 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878797 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928790 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467284 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8297146 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0575606 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879196 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929243 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467382 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0017566 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000819 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000395 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000079 :DIS : CHARGE DISTANCE ( 0.0017566 for atom 1 spin 1) 0.0004715 :BIG check (qbig,qrms,qtot) 0.586D-03 0.622D-03 0.471D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95711 DISTAN 0.0002320 :CHARG: CLM CHARGE TOTAL 4.31736 DISTAN 0.0005780 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.544D+01 :INFO : Number of Memory Steps 8 Skipping 80 :INFO : Reduction 1.0266 Expected 0.0232 Next 0.3972 All 1.0194 :INFO : Bounds 0.137D+00 0.200D+00 0.252D+00 0.137D+00 :DIRM : MEMORY 8/8 RESCALE 5.441 RED 1.027 PRED 0.023 NEXT 0.397 :INFO : DMIXM and Projections 0.137D+00 0.397D+00 :DIRP : |BROYD|= 0.406D-02 |PRATT|= 0.637D-03 ANGLE= 33.3 DEGREES :DIRB : |BROYD|= 0.150D-01 |PRATT|= 0.338D-02 ANGLE= 38.5 DEGREES MSEC1 MIXING SCHEME WITH 0.137 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8295995 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0575574 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7880116 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929271 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467042 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.904209 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.424 0.000 0.000 175.424 partial forces :FOR003: 3.ATOM 3.081 0.000 0.000 -3.081 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.424 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.081 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.424000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.081000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE564:564. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39239E+00 :EFG001: EFG = 0.95190 *10**21 V / m**2 V20 TOT/SRF= 0.82437 -0.02313 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.47595 0.00000 0.00000 -0.47595 0.00000 0.00000 0.00000 -0.47595 0.00000 0.00000 -0.47595 0.00000 0.00000 0.00000 0.95190 0.00000 0.00000 0.95190 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17764E+00 :EFG002: EFG = -4.38781 *10**21 V / m**2 V20 TOT/SRF= -3.79995 -0.01399 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19390 0.00000 0.00000 2.19390 0.00000 0.00000 0.00000 2.19390 0.00000 0.00000 2.19390 0.00000 0.00000 0.00000 -4.38781 0.00000 0.00000 -4.38781 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10549E+00 :EFG003: EFG = -0.03429 *10**21 V / m**2 V20 TOT/SRF= -0.02970 -0.01072 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.01715 0.00000 0.00000 0.01715 0.00000 0.00000 0.00000 0.01715 0.00000 0.00000 0.01715 0.00000 0.00000 0.00000 -0.03429 0.00000 0.00000 -0.03429 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51443E+00 :EFG004: EFG = 1.30407 *10**21 V / m**2 V20 TOT/SRF= 1.12935 -0.01526 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65203 0.00000 0.00000 -0.65203 0.00000 0.00000 0.00000 -0.65203 0.00000 0.00000 -0.65203 0.00000 0.00000 0.00000 1.30407 0.00000 0.00000 1.30407 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 795.766 0.000 0.000 795.766 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.029 0.000 0.000 -100.029 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4147560E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4147560E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3896159E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3896159E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312478E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312478E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1106065E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1106065E-01 :DEN : DENSITY INTEGRALS = -7306.493886 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51897 0.20505 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28778 -0.51897 -0.76880 v5,v5c,v5x -0.51978 0.20505 -0.72483 :VZERY:v0,v0c,v0x -0.71389 0.00000 -0.71389 v5,v5c,v5x -0.71389 0.00000 -0.71389 :VZERX:v0,v0c,v0x 0.14898 0.74871 -0.59972 v5,v5c,v5x 0.14898 0.74871 -0.59972 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4935 E(BOTTOM)= -3.531 E(TOP)= -3.456 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4918543 -3.4918543 -3.4854666 -3.4854666 -3.4825314 :EIG00006: -3.4811198 -2.5412754 -2.5385301 -2.1098332 -2.1096696 :EIG00011: -2.1088675 -2.1088671 -2.1085110 -2.1085110 -2.1084325 :EIG00016: -2.1084325 -2.1070457 -2.1070319 -1.3819241 -1.3255427 :EIG00021: -1.1456453 -1.1456453 -1.1416459 -1.1413335 -1.1413335 :EIG00026: -1.1165721 -0.4273469 -0.3423542 -0.0392847 -0.0392847 :EIG00031: -0.0337573 0.0033387 0.0699004 0.0699004 0.1101977 :EIG00036: 0.1564589 0.1952299 0.1952299 0.2376389 0.2824589 :EIG00041: 0.2824589 0.3494886 0.3756056 0.3977952 0.4217601 :EIG00046: 0.4217601 0.4437836 0.4998549 0.6150280 0.6150280 :EIG00051: 0.6699641 0.6775832 0.7190761 0.7198591 0.7794840 :EIG00056: 0.7977022 0.8169187 0.8669096 0.8669096 0.8749018 :EIG00061: 0.8779661 0.8779661 0.9236078 0.9290067 1.0158249 :EIG00066: 1.0245922 1.0245922 1.1678821 1.2416930 1.2549685 :EIG00071: 1.2549685 1.2790373 1.4459438 1.4484437 1.4512092 :EIG00076: 1.4512092 1.4624673 1.4624673 1.5028694 1.5632531 :EIG00081: 1.6046097 1.6794605 1.7254750 1.7284489 1.7284489 :EIG00086: 1.7946070 1.8117848 1.8117848 1.8269018 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180917 0.226994 2.00000000 :BAN00039: 39 0.205920 0.283730 2.00000000 :BAN00040: 40 0.227080 0.284636 2.00000000 :BAN00041: 41 0.261780 0.316228 2.00000000 :BAN00042: 42 0.283912 0.352022 2.00000000 :BAN00043: 43 0.287774 0.387313 2.00000000 :BAN00044: 44 0.290964 0.397802 2.00000000 :BAN00045: 45 0.346796 0.422249 1.91132732 :BAN00046: 46 0.346796 0.422249 1.87416278 :BAN00047: 47 0.376604 0.508533 0.11837918 :BAN00048: 48 0.376802 0.522930 0.09613073 :BAN00049: 49 0.468484 0.615028 0.00000000 :BAN00050: 50 0.468484 0.615028 0.00000000 :BAN00051: 51 0.659021 0.741021 0.00000000 :BAN00052: 52 0.675934 0.760239 0.00000000 :BAN00053: 53 0.716577 0.785628 0.00000000 Energy to separate low and high energystates: -0.11215 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89840 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49506 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.058640 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3937 6.4426 6.1872 0.0280 2.1281 4.3145 0.0000 1.3080 1.2554 1.1957 2.4281 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0904 -0.3910 6.0632 -3.4471 0.0733 -0.3786 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3033 0.1664 0.3794 0.1995 6.1139 0.3300 0.0219 0.2466 :VZZ001: EFG INSIDE SPHERE 1 = 1.029504 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788911 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1708 1.591710.0138 0.0103 0.5473 1.0444 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0837 -0.3476 0.0107 -0.5222 9.9573 -2.1085 0.0003 -2.3603 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0871 0.1771 1.5810 0.2033 0.0565 0.3120 0.0101 0.3279 :VZZ002: EFG INSIDE SPHERE 2 = -4.381444 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892961 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0359 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5350 5.6114 -1.1423 0.0056 -0.9328 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0961 0.0965 0.0799 0.1783 0.1359 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.027982 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346780 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2816 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1427 5.3197 0.0075 0.0096 0.1442 0.0019 0.1043 :VZZ004: EFG INSIDE SPHERE 4 = 1.323837 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.936542084 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3979025519 = 26.1915254802 sum_i Sigma_oo(i)*n(i)/2= 82.0296235737 *n/2= 81.9996809777 :EORB -0.676449011112 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385790503 Ry :2S 001: 2S -59.311568038 Ry :2PP001: 2P* -51.013627217 Ry :2P 001: 2P -50.096217412 Ry :3S 001: 3S -5.979983392 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 620.845 0.000 0.000 -620.845 :1S 002: 1S -860.211805132 Ry :2S 002: 2S -108.344993109 Ry :2PP002: 2P* -96.701438671 Ry :2P 002: 2P -94.014168431 Ry :3S 002: 3S -13.102453493 Ry :3PP002: 3P* -9.191430874 Ry :3P 002: 3P -8.822395400 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.413 0.000 0.000 97.413 :1S 003: 1S -289.310681035 Ry :2S 003: 2S -29.514707671 Ry :2PP003: 2P* -23.843355498 Ry :2P 003: 2P -23.572319706 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777235193 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.980626 0.000000 14883.112617 14889.093243 :RTO002: 2 38.999511 0.000000 34991.542328 35030.541838 :RTO003: 3 61.133867 0.000000 6037.072565 6098.206432 :RTO004: 4 23.386853 0.000000 439.212987 462.599840 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8253462 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0577066 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7880513 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929605 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467799 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8295995 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0575574 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7880116 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929271 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467042 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008446 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001039 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001031 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000747 :DIS : CHARGE DISTANCE ( 0.0008446 for atom 1 spin 1) 0.0002816 :BIG check (qbig,qrms,qtot) 0.282D-03 0.304D-03 0.282D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95637 DISTAN 0.0001063 :CHARG: CLM CHARGE TOTAL 4.31733 DISTAN 0.0001864 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.530D+01 :INFO : Number of Memory Steps 8 Skipping 81 :INFO : Reduction 0.3962 Expected 0.3972 Next 0.7387 All 0.3281 :INFO : Bounds 0.274D+00 0.200D+00 0.135D+00 0.135D+00 :DIRM : MEMORY 8/8 RESCALE 5.301 RED 0.396 PRED 0.397 NEXT 0.739 :INFO : DMIXM and Projections 0.135D+00 0.739D+00 :DIRP : |BROYD|= 0.774D-03 |PRATT|= 0.281D-03 ANGLE= 107.7 DEGREES :DIRB : |BROYD|= 0.355D-02 |PRATT|= 0.109D-02 ANGLE= 30.8 DEGREES MSEC1 MIXING SCHEME WITH 0.135 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8294456 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0576025 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7880365 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929362 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467019 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.903964 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.921 0.000 0.000 174.921 partial forces :FOR003: 3.ATOM 2.616 0.000 0.000 -2.616 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.921 partial forces :FCA003: 3.ATOM 0.000 0.000 -2.616 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.921000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -2.616000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE565:565. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39237E+00 :EFG001: EFG = 0.94228 *10**21 V / m**2 V20 TOT/SRF= 0.81604 -0.02318 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.47114 0.00000 0.00000 -0.47114 0.00000 0.00000 0.00000 -0.47114 0.00000 0.00000 -0.47114 0.00000 0.00000 0.00000 0.94228 0.00000 0.00000 0.94228 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17764E+00 :EFG002: EFG = -4.38160 *10**21 V / m**2 V20 TOT/SRF= -3.79457 -0.01394 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19080 0.00000 0.00000 2.19080 0.00000 0.00000 0.00000 2.19080 0.00000 0.00000 2.19080 0.00000 0.00000 0.00000 -4.38160 0.00000 0.00000 -4.38160 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10549E+00 :EFG003: EFG = -0.03183 *10**21 V / m**2 V20 TOT/SRF= -0.02756 -0.01069 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.01591 0.00000 0.00000 0.01591 0.00000 0.00000 0.00000 0.01591 0.00000 0.00000 0.01591 0.00000 0.00000 0.00000 -0.03183 0.00000 0.00000 -0.03183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51443E+00 :EFG004: EFG = 1.30337 *10**21 V / m**2 V20 TOT/SRF= 1.12875 -0.01527 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65169 0.00000 0.00000 -0.65169 0.00000 0.00000 0.00000 -0.65169 0.00000 0.00000 -0.65169 0.00000 0.00000 0.00000 1.30337 0.00000 0.00000 1.30337 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 795.696 0.000 0.000 795.696 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 99.915 0.000 0.000 -99.915 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4150409E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4150409E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897403E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897403E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1311992E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1311992E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1106253E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1106253E-01 :DEN : DENSITY INTEGRALS = -7306.490736 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51899 0.20505 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28779 -0.51899 -0.76880 v5,v5c,v5x -0.51978 0.20505 -0.72483 :VZERY:v0,v0c,v0x -0.71389 0.00000 -0.71389 v5,v5c,v5x -0.71389 0.00000 -0.71389 :VZERX:v0,v0c,v0x 0.14898 0.74870 -0.59972 v5,v5c,v5x 0.14898 0.74870 -0.59972 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4935 E(BOTTOM)= -3.531 E(TOP)= -3.456 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4918745 -3.4918745 -3.4854871 -3.4854871 -3.4825508 :EIG00006: -3.4811393 -2.5412637 -2.5385182 -2.1098149 -2.1096513 :EIG00011: -2.1088494 -2.1088490 -2.1084954 -2.1084954 -2.1084170 :EIG00016: -2.1084170 -2.1070312 -2.1070174 -1.3819228 -1.3255419 :EIG00021: -1.1456336 -1.1456336 -1.1416377 -1.1413216 -1.1413216 :EIG00026: -1.1165645 -0.4273422 -0.3423467 -0.0392843 -0.0392843 :EIG00031: -0.0337554 0.0033409 0.0699011 0.0699011 0.1101964 :EIG00036: 0.1564514 0.1952284 0.1952284 0.2376296 0.2824599 :EIG00041: 0.2824599 0.3494825 0.3756019 0.3977798 0.4217533 :EIG00046: 0.4217533 0.4437687 0.4998570 0.6150280 0.6150280 :EIG00051: 0.6699671 0.6775866 0.7190693 0.7198657 0.7794917 :EIG00056: 0.7977081 0.8169274 0.8669136 0.8669136 0.8749075 :EIG00061: 0.8779719 0.8779719 0.9236092 0.9290121 1.0158361 :EIG00066: 1.0245968 1.0245968 1.1678749 1.2416921 1.2549717 :EIG00071: 1.2549717 1.2790460 1.4459415 1.4484476 1.4512070 :EIG00076: 1.4512070 1.4624712 1.4624712 1.5028749 1.5632498 :EIG00081: 1.6046080 1.6794665 1.7254797 1.7284512 1.7284512 :EIG00086: 1.7946063 1.8117873 1.8117873 1.8269137 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180921 0.226998 2.00000000 :BAN00039: 39 0.205920 0.283725 2.00000000 :BAN00040: 40 0.227078 0.284633 2.00000000 :BAN00041: 41 0.261771 0.316218 2.00000000 :BAN00042: 42 0.283902 0.352015 2.00000000 :BAN00043: 43 0.287765 0.387310 2.00000000 :BAN00044: 44 0.290961 0.397787 2.00000000 :BAN00045: 45 0.346787 0.422242 1.91132430 :BAN00046: 46 0.346787 0.422242 1.87417576 :BAN00047: 47 0.376593 0.508530 0.11837370 :BAN00048: 48 0.376792 0.522926 0.09612624 :BAN00049: 49 0.468472 0.615028 0.00000000 :BAN00050: 50 0.468472 0.615028 0.00000000 :BAN00051: 51 0.659028 0.741022 0.00000000 :BAN00052: 52 0.675938 0.760243 0.00000000 :BAN00053: 53 0.716578 0.785633 0.00000000 Energy to separate low and high energystates: -0.11215 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89839 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49507 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.058904 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3937 6.4427 6.1874 0.0280 2.1282 4.3145 0.0000 1.3082 1.2543 1.1960 2.4289 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0904 -0.3910 6.0632 -3.4472 0.0733 -0.3786 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3033 0.1662 0.3795 0.1996 6.1141 0.3301 0.0219 0.2468 :VZZ001: EFG INSIDE SPHERE 1 = 0.981560 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788844 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591610.0138 0.0103 0.5473 1.0443 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0837 -0.3476 0.0107 -0.5221 9.9573 -2.1085 0.0003 -2.3603 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0872 0.1772 1.5809 0.2035 0.0565 0.3120 0.0101 0.3279 :VZZ002: EFG INSIDE SPHERE 2 = -4.391444 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892967 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1839 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0359 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5350 5.6114 -1.1423 0.0056 -0.9328 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0799 0.1783 0.1360 0.0089 0.0652 :VZZ003: EFG INSIDE SPHERE 3 = -0.026042 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346796 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2816 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1427 5.3197 0.0075 0.0096 0.1442 0.0019 0.1043 :VZZ004: EFG INSIDE SPHERE 4 = 1.324083 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.934662334 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3767786103 = 26.1889861477 sum_i Sigma_oo(i)*n(i)/2= 82.0137275943 *n/2= 82.0446473581 :EORB -0.68616411011 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.386132008 Ry :2S 001: 2S -59.311753021 Ry :2PP001: 2P* -51.013832945 Ry :2P 001: 2P -50.096421286 Ry :3S 001: 3S -5.980005077 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 620.896 0.000 0.000 -620.896 :1S 002: 1S -860.211790945 Ry :2S 002: 2S -108.344979053 Ry :2PP002: 2P* -96.701424716 Ry :2P 002: 2P -94.014154466 Ry :3S 002: 3S -13.102436512 Ry :3PP002: 3P* -9.191413973 Ry :3P 002: 3P -8.822378491 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.326 0.000 0.000 97.326 :1S 003: 1S -289.310636454 Ry :2S 003: 2S -29.514676051 Ry :2PP003: 2P* -23.843322462 Ry :2P 003: 2P -23.572286767 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777228347 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.980078 0.000000 14883.117087 14889.097166 :RTO002: 2 39.002746 0.000000 34991.543256 35030.546002 :RTO003: 3 61.133787 0.000000 6037.072466 6098.206254 :RTO004: 4 23.386868 0.000000 439.212976 462.599844 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8249065 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0579705 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879839 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929673 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467963 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8294456 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0576025 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7880365 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929362 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467019 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010149 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001588 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000858 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000884 :DIS : CHARGE DISTANCE ( 0.0010149 for atom 1 spin 1) 0.0003370 :BIG check (qbig,qrms,qtot) 0.338D-03 0.366D-03 0.337D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95609 DISTAN 0.0001824 :CHARG: CLM CHARGE TOTAL 4.31733 DISTAN 0.0002415 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.505D+01 :INFO : Number of Memory Steps 8 Skipping 82 :INFO : Reduction 1.5203 Expected 0.7387 Next 0.5369 All 1.3244 :INFO : Bounds 0.102D+00 0.200D+00 0.186D+00 0.102D+00 :DIRM : MEMORY 8/8 RESCALE 5.052 RED 1.520 PRED 0.739 NEXT 0.537 :INFO : DMIXM and Projections 0.102D+00 0.537D+00 :DIRP : |BROYD|= 0.371D-03 |PRATT|= 0.347D-03 ANGLE= 113.7 DEGREES :DIRB : |BROYD|= 0.112D-02 |PRATT|= 0.109D-02 ANGLE= 55.4 DEGREES MSEC1 MIXING SCHEME WITH 0.102 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8293426 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0576415 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7880317 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929459 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467095 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.912017 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.800 0.000 0.000 174.800 partial forces :FOR003: 3.ATOM 2.589 0.000 0.000 -2.589 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.800 partial forces :FCA003: 3.ATOM 0.000 0.000 -2.589 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.800000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -2.589000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE566:566. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39233E+00 :EFG001: EFG = 0.93642 *10**21 V / m**2 V20 TOT/SRF= 0.81097 -0.02321 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.46821 0.00000 0.00000 -0.46821 0.00000 0.00000 0.00000 -0.46821 0.00000 0.00000 -0.46821 0.00000 0.00000 0.00000 0.93642 0.00000 0.00000 0.93642 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17763E+00 :EFG002: EFG = -4.38053 *10**21 V / m**2 V20 TOT/SRF= -3.79365 -0.01394 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19026 0.00000 0.00000 2.19026 0.00000 0.00000 0.00000 2.19026 0.00000 0.00000 2.19026 0.00000 0.00000 0.00000 -4.38053 0.00000 0.00000 -4.38053 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10550E+00 :EFG003: EFG = -0.03127 *10**21 V / m**2 V20 TOT/SRF= -0.02708 -0.01067 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.01563 0.00000 0.00000 0.01563 0.00000 0.00000 0.00000 0.01563 0.00000 0.00000 0.01563 0.00000 0.00000 0.00000 -0.03127 0.00000 0.00000 -0.03127 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51446E+00 :EFG004: EFG = 1.30277 *10**21 V / m**2 V20 TOT/SRF= 1.12823 -0.01526 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65138 0.00000 0.00000 -0.65138 0.00000 0.00000 0.00000 -0.65138 0.00000 0.00000 -0.65138 0.00000 0.00000 0.00000 1.30277 0.00000 0.00000 1.30277 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 796.025 0.000 0.000 796.025 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.212 0.000 0.000 -100.212 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4151599E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4151599E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897891E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897891E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1311862E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1311862E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1106292E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1106292E-01 :DEN : DENSITY INTEGRALS = -7306.491220 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51902 0.20508 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28781 -0.51902 -0.76879 v5,v5c,v5x -0.51975 0.20508 -0.72483 :VZERY:v0,v0c,v0x -0.71389 0.00000 -0.71389 v5,v5c,v5x -0.71389 0.00000 -0.71389 :VZERX:v0,v0c,v0x 0.14897 0.74870 -0.59972 v5,v5c,v5x 0.14897 0.74870 -0.59972 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4935 E(BOTTOM)= -3.531 E(TOP)= -3.456 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4918654 -3.4918654 -3.4854778 -3.4854778 -3.4825241 :EIG00006: -3.4811125 -2.5412464 -2.5385011 -2.1098366 -2.1096729 :EIG00011: -2.1088712 -2.1088708 -2.1085168 -2.1085168 -2.1084383 :EIG00016: -2.1084383 -2.1070525 -2.1070388 -1.3818968 -1.3255144 :EIG00021: -1.1456164 -1.1456164 -1.1416223 -1.1413044 -1.1413044 :EIG00026: -1.1165477 -0.4273614 -0.3423615 -0.0392581 -0.0392581 :EIG00031: -0.0337340 0.0033665 0.0699280 0.0699280 0.1101890 :EIG00036: 0.1564421 0.1952266 0.1952266 0.2376258 0.2824526 :EIG00041: 0.2824526 0.3494940 0.3756127 0.3977801 0.4217550 :EIG00046: 0.4217550 0.4437723 0.4998564 0.6150294 0.6150294 :EIG00051: 0.6699610 0.6775950 0.7190646 0.7198696 0.7795073 :EIG00056: 0.7977197 0.8169418 0.8669206 0.8669206 0.8749145 :EIG00061: 0.8779812 0.8779812 0.9236195 0.9290101 1.0158391 :EIG00066: 1.0245922 1.0245922 1.1678734 1.2416859 1.2549701 :EIG00071: 1.2549701 1.2790601 1.4459308 1.4484330 1.4512004 :EIG00076: 1.4512004 1.4624761 1.4624761 1.5028760 1.5632442 :EIG00081: 1.6046101 1.6794705 1.7254754 1.7284484 1.7284484 :EIG00086: 1.7946274 1.8117832 1.8117832 1.8269107 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180908 0.226988 2.00000000 :BAN00039: 39 0.205917 0.283729 2.00000000 :BAN00040: 40 0.227073 0.284637 2.00000000 :BAN00041: 41 0.261769 0.316220 2.00000000 :BAN00042: 42 0.283899 0.352026 2.00000000 :BAN00043: 43 0.287759 0.387320 2.00000000 :BAN00044: 44 0.290947 0.397787 2.00000000 :BAN00045: 45 0.346796 0.422243 1.91132050 :BAN00046: 46 0.346796 0.422243 1.87417126 :BAN00047: 47 0.376606 0.508532 0.11836162 :BAN00048: 48 0.376804 0.522926 0.09614662 :BAN00049: 49 0.468479 0.615029 0.00000000 :BAN00050: 50 0.468479 0.615029 0.00000000 :BAN00051: 51 0.659034 0.741026 0.00000000 :BAN00052: 52 0.675946 0.760248 0.00000000 :BAN00053: 53 0.716567 0.785639 0.00000000 Energy to separate low and high energystates: -0.11212 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89839 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49508 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.058784 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3937 6.4427 6.1872 0.0280 2.1282 4.3145 0.0000 1.3081 1.2543 1.1960 2.4288 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0904 -0.3910 6.0632 -3.4471 0.0733 -0.3786 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3033 0.1662 0.3795 0.1996 6.1139 0.3301 0.0219 0.2468 :VZZ001: EFG INSIDE SPHERE 1 = 0.987108 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788899 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591610.0138 0.0103 0.5473 1.0444 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0837 -0.3476 0.0107 -0.5221 9.9573 -2.1085 0.0003 -2.3603 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0872 0.1772 1.5809 0.2034 0.0565 0.3120 0.0101 0.3279 :VZZ002: EFG INSIDE SPHERE 2 = -4.391807 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892965 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1839 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0359 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5350 5.6114 -1.1423 0.0056 -0.9329 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0799 0.1783 0.1360 0.0089 0.0652 :VZZ003: EFG INSIDE SPHERE 3 = -0.025942 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346784 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3412 0.0406 -1.1520 0.0117 -1.2816 0.0048 -1.3076 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1427 5.3197 0.0075 0.0096 0.1442 0.0019 0.1043 :VZZ004: EFG INSIDE SPHERE 4 = 1.324284 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.934339332 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3767786103 = 26.1889861477 sum_i Sigma_oo(i)*n(i)/2= 82.0137275943 *n/2= 82.0446473581 :EORB -0.68616411011 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.386116217 Ry :2S 001: 2S -59.311726722 Ry :2PP001: 2P* -51.013807743 Ry :2P 001: 2P -50.096395990 Ry :3S 001: 3S -5.979988075 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 621.081 0.000 0.000 -621.081 :1S 002: 1S -860.211818479 Ry :2S 002: 2S -108.345005779 Ry :2PP002: 2P* -96.701451667 Ry :2P 002: 2P -94.014181388 Ry :3S 002: 3S -13.102458310 Ry :3PP002: 3P* -9.191435727 Ry :3P 002: 3P -8.822400152 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.484 0.000 0.000 97.484 :1S 003: 1S -289.310615884 Ry :2S 003: 2S -29.514655130 Ry :2PP003: 2P* -23.843301569 Ry :2P 003: 2P -23.572265876 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777198303 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.980165 0.000000 14883.117341 14889.097507 :RTO002: 2 39.003035 0.000000 34991.543785 35030.546820 :RTO003: 3 61.133723 0.000000 6037.072520 6098.206243 :RTO004: 4 23.386846 0.000000 439.212972 462.599818 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8250665 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0578501 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7880390 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929645 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467845 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8293426 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0576415 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7880317 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929459 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467095 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008408 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001478 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000820 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000748 :DIS : CHARGE DISTANCE ( 0.0008408 for atom 1 spin 1) 0.0002864 :BIG check (qbig,qrms,qtot) 0.280D-03 0.304D-03 0.286D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95596 DISTAN 0.0001908 :CHARG: CLM CHARGE TOTAL 4.31732 DISTAN 0.0001916 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.470D+01 :INFO : Number of Memory Steps 8 Skipping 83 :INFO : Reduction 0.9286 Expected 0.5369 Next 0.6303 All 0.8191 :INFO : Bounds 0.125D+00 0.200D+00 0.159D+00 0.125D+00 :DIRM : MEMORY 8/8 RESCALE 4.701 RED 0.929 PRED 0.537 NEXT 0.630 :INFO : DMIXM and Projections 0.125D+00 0.630D+00 :DIRP : |BROYD|= 0.519D-03 |PRATT|= 0.413D-03 ANGLE= 114.0 DEGREES :DIRB : |BROYD|= 0.124D-02 |PRATT|= 0.108D-02 ANGLE= 61.1 DEGREES MSEC1 MIXING SCHEME WITH 0.125 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8291343 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0577152 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7880201 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929667 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467308 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.911989 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.944 0.000 0.000 174.944 partial forces :FOR003: 3.ATOM 2.728 0.000 0.000 -2.728 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.944 partial forces :FCA003: 3.ATOM 0.000 0.000 -2.728 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.944000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -2.728000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE567:567. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39225E+00 :EFG001: EFG = 0.93159 *10**21 V / m**2 V20 TOT/SRF= 0.80678 -0.02328 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.46579 0.00000 0.00000 -0.46579 0.00000 0.00000 0.00000 -0.46579 0.00000 0.00000 -0.46579 0.00000 0.00000 0.00000 0.93159 0.00000 0.00000 0.93159 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17758E+00 :EFG002: EFG = -4.37765 *10**21 V / m**2 V20 TOT/SRF= -3.79115 -0.01398 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.18882 0.00000 0.00000 2.18882 0.00000 0.00000 0.00000 2.18882 0.00000 0.00000 2.18882 0.00000 0.00000 0.00000 -4.37765 0.00000 0.00000 -4.37765 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10554E+00 :EFG003: EFG = -0.03191 *10**21 V / m**2 V20 TOT/SRF= -0.02764 -0.01065 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.01596 0.00000 0.00000 0.01596 0.00000 0.00000 0.00000 0.01596 0.00000 0.00000 0.01596 0.00000 0.00000 0.00000 -0.03191 0.00000 0.00000 -0.03191 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51453E+00 :EFG004: EFG = 1.30183 *10**21 V / m**2 V20 TOT/SRF= 1.12742 -0.01522 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65092 0.00000 0.00000 -0.65092 0.00000 0.00000 0.00000 -0.65092 0.00000 0.00000 -0.65092 0.00000 0.00000 0.00000 1.30183 0.00000 0.00000 1.30183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 797.097 0.000 0.000 797.097 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.904 0.000 0.000 -100.904 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153436E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153436E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3899117E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3899117E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1311661E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1311661E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1106235E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1106235E-01 :DEN : DENSITY INTEGRALS = -7306.489286 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51909 0.20517 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28787 -0.51909 -0.76878 v5,v5c,v5x -0.51966 0.20517 -0.72483 :VZERY:v0,v0c,v0x -0.71389 0.00000 -0.71389 v5,v5c,v5x -0.71389 0.00000 -0.71389 :VZERX:v0,v0c,v0x 0.14896 0.74868 -0.59972 v5,v5c,v5x 0.14896 0.74868 -0.59972 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4935 E(BOTTOM)= -3.531 E(TOP)= -3.456 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5965 E(BOTTOM)= -2.924 E(TOP)= -2.269 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4918879 -3.4918879 -3.4855000 -3.4855000 -3.4825120 :EIG00006: -3.4811003 -2.5412007 -2.5384556 -2.1098951 -2.1097315 :EIG00011: -2.1089299 -2.1089295 -2.1085739 -2.1085739 -2.1084955 :EIG00016: -2.1084955 -2.1071093 -2.1070955 -1.3818258 -1.3254397 :EIG00021: -1.1455710 -1.1455710 -1.1415802 -1.1412591 -1.1412591 :EIG00026: -1.1165023 -0.4274140 -0.3424034 -0.0391857 -0.0391857 :EIG00031: -0.0336769 0.0034355 0.0700014 0.0700014 0.1101621 :EIG00036: 0.1564059 0.1951967 0.1951967 0.2375848 0.2824149 :EIG00041: 0.2824149 0.3494857 0.3756106 0.3977461 0.4217302 :EIG00046: 0.4217302 0.4437406 0.4998500 0.6150124 0.6150124 :EIG00051: 0.6699429 0.6776123 0.7190375 0.7198790 0.7795489 :EIG00056: 0.7977496 0.8169799 0.8669394 0.8669394 0.8749336 :EIG00061: 0.8780060 0.8780060 0.9236439 0.9289947 1.0158414 :EIG00066: 1.0245779 1.0245779 1.1678699 1.2416694 1.2549648 :EIG00071: 1.2549648 1.2790932 1.4458920 1.4483919 1.4511775 :EIG00076: 1.4511775 1.4624865 1.4624865 1.5028790 1.5632271 :EIG00081: 1.6046168 1.6794807 1.7254591 1.7284381 1.7284381 :EIG00086: 1.7946875 1.8117709 1.8117709 1.8268918 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180864 0.226950 2.00000000 :BAN00039: 39 0.205885 0.283713 2.00000000 :BAN00040: 40 0.227036 0.284624 2.00000000 :BAN00041: 41 0.261731 0.316189 2.00000000 :BAN00042: 42 0.283864 0.352017 2.00000000 :BAN00043: 43 0.287721 0.387317 2.00000000 :BAN00044: 44 0.290909 0.397753 2.00000000 :BAN00045: 45 0.346783 0.422219 1.91130793 :BAN00046: 46 0.346783 0.422219 1.87418509 :BAN00047: 47 0.376594 0.508517 0.11833023 :BAN00048: 48 0.376792 0.522907 0.09616175 :BAN00049: 49 0.468459 0.615012 0.00000000 :BAN00050: 50 0.468459 0.615012 0.00000000 :BAN00051: 51 0.659049 0.741028 0.00000000 :BAN00052: 52 0.675963 0.760256 0.00000000 :BAN00053: 53 0.716536 0.785653 0.00000000 Energy to separate low and high energystates: -0.11205 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89837 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49505 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.058744 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3937 6.4427 6.1871 0.0280 2.1282 4.3145 0.0000 1.3081 1.2544 1.1960 2.4286 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0904 -0.3911 6.0632 -3.4472 0.0733 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3033 0.1662 0.3796 0.1995 6.1138 0.3301 0.0219 0.2468 :VZZ001: EFG INSIDE SPHERE 1 = 0.997108 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788970 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591710.0138 0.0103 0.5473 1.0444 0.0000 2.0029 2.0048 2.0027 4.0034 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0837 -0.3477 0.0107 -0.5221 9.9573 -2.1086 0.0003 -2.3604 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0872 0.1772 1.5810 0.2034 0.0565 0.3120 0.0101 0.3279 :VZZ002: EFG INSIDE SPHERE 2 = -4.390715 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892938 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0359 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5349 5.6114 -1.1423 0.0056 -0.9329 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0799 0.1782 0.1360 0.0089 0.0652 :VZZ003: EFG INSIDE SPHERE 3 = -0.025806 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346747 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3412 0.0406 -1.1521 0.0117 -1.2816 0.0048 -1.3076 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1427 5.3196 0.0076 0.0096 0.1442 0.0019 0.1044 :VZZ004: EFG INSIDE SPHERE 4 = 1.325104 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.934652768 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3767786103 = 26.1889861477 sum_i Sigma_oo(i)*n(i)/2= 82.0137275943 *n/2= 82.0446473581 :EORB -0.68616411011 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.386168187 Ry :2S 001: 2S -59.311745240 Ry :2PP001: 2P* -51.013830362 Ry :2P 001: 2P -50.096418245 Ry :3S 001: 3S -5.979996345 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 621.628 0.000 0.000 -621.628 :1S 002: 1S -860.211894961 Ry :2S 002: 2S -108.345078417 Ry :2PP002: 2P* -96.701525185 Ry :2P 002: 2P -94.014254792 Ry :3S 002: 3S -13.102516674 Ry :3PP002: 3P* -9.191494001 Ry :3P 002: 3P -8.822458177 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.802 0.000 0.000 97.802 :1S 003: 1S -289.310564693 Ry :2S 003: 2S -29.514600079 Ry :2PP003: 2P* -23.843246847 Ry :2P 003: 2P -23.572211142 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777123944 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.980370 0.000000 14883.118529 14889.098899 :RTO002: 2 39.003789 0.000000 34991.544856 35030.548645 :RTO003: 3 61.134080 0.000000 6037.072648 6098.206728 :RTO004: 4 23.386795 0.000000 439.212970 462.599766 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8251318 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0578101 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7881100 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929383 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467470 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8291343 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0577152 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7880201 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929667 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467308 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006294 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001582 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000716 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000309 :DIS : CHARGE DISTANCE ( 0.0006294 for atom 1 spin 1) 0.0002225 :BIG check (qbig,qrms,qtot) 0.210D-03 0.231D-03 0.223D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95579 DISTAN 0.0002061 :CHARG: CLM CHARGE TOTAL 4.31733 DISTAN 0.0001468 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.425D+01 :INFO : Number of Memory Steps 8 Skipping 84 :INFO : Reduction 0.9363 Expected 0.6303 Next 0.7011 All 0.8107 :INFO : Bounds 0.154D+00 0.200D+00 0.143D+00 0.143D+00 :DIRM : MEMORY 8/8 RESCALE 4.253 RED 0.936 PRED 0.630 NEXT 0.701 :INFO : DMIXM and Projections 0.143D+00 0.701D+00 :DIRP : |BROYD|= 0.338D-03 |PRATT|= 0.461D-03 ANGLE= 65.7 DEGREES :DIRB : |BROYD|= 0.119D-02 |PRATT|= 0.991D-03 ANGLE= 40.2 DEGREES MSEC1 MIXING SCHEME WITH 0.143 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8289387 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0577688 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7880473 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929753 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467392 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.911981 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.469 0.000 0.000 175.469 partial forces :FOR003: 3.ATOM 3.102 0.000 0.000 -3.102 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.469 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.102 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.469000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.102000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE568:568. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39220E+00 :EFG001: EFG = 0.93263 *10**21 V / m**2 V20 TOT/SRF= 0.80769 -0.02334 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.46632 0.00000 0.00000 -0.46632 0.00000 0.00000 0.00000 -0.46632 0.00000 0.00000 -0.46632 0.00000 0.00000 0.00000 0.93263 0.00000 0.00000 0.93263 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17756E+00 :EFG002: EFG = -4.37719 *10**21 V / m**2 V20 TOT/SRF= -3.79076 -0.01401 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.18860 0.00000 0.00000 2.18860 0.00000 0.00000 0.00000 2.18860 0.00000 0.00000 2.18860 0.00000 0.00000 0.00000 -4.37719 0.00000 0.00000 -4.37719 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10556E+00 :EFG003: EFG = -0.03314 *10**21 V / m**2 V20 TOT/SRF= -0.02870 -0.01063 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.01657 0.00000 0.00000 0.01657 0.00000 0.00000 0.00000 0.01657 0.00000 0.00000 0.01657 0.00000 0.00000 0.00000 -0.03314 0.00000 0.00000 -0.03314 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51457E+00 :EFG004: EFG = 1.30159 *10**21 V / m**2 V20 TOT/SRF= 1.12721 -0.01521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65080 0.00000 0.00000 -0.65080 0.00000 0.00000 0.00000 -0.65080 0.00000 0.00000 -0.65080 0.00000 0.00000 0.00000 1.30159 0.00000 0.00000 1.30159 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 797.684 0.000 0.000 797.684 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.961 0.000 0.000 -100.961 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153321E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153321E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3899282E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3899282E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1311542E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1311542E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1106140E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1106140E-01 :DEN : DENSITY INTEGRALS = -7306.491090 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51913 0.20522 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28789 -0.51913 -0.76876 v5,v5c,v5x -0.51961 0.20522 -0.72483 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14895 0.74867 -0.59971 v5,v5c,v5x 0.14895 0.74867 -0.59971 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4935 E(BOTTOM)= -3.531 E(TOP)= -3.456 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5965 E(BOTTOM)= -2.924 E(TOP)= -2.269 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4918727 -3.4918727 -3.4854845 -3.4854845 -3.4824733 :EIG00006: -3.4810615 -2.5411773 -2.5384323 -2.1099089 -2.1097452 :EIG00011: -2.1089438 -2.1089434 -2.1085866 -2.1085866 -2.1085081 :EIG00016: -2.1085081 -2.1071215 -2.1071077 -1.3817881 -1.3254005 :EIG00021: -1.1455470 -1.1455470 -1.1415598 -1.1412353 -1.1412353 :EIG00026: -1.1164803 -0.4274424 -0.3424222 -0.0391469 -0.0391469 :EIG00031: -0.0336460 0.0034723 0.0700400 0.0700400 0.1101518 :EIG00036: 0.1563910 0.1951919 0.1951919 0.2375760 0.2824023 :EIG00041: 0.2824023 0.3495008 0.3756273 0.3977472 0.4217304 :EIG00046: 0.4217304 0.4437459 0.4998507 0.6150162 0.6150162 :EIG00051: 0.6699312 0.6776268 0.7190281 0.7198861 0.7795727 :EIG00056: 0.7977663 0.8170016 0.8669479 0.8669479 0.8749466 :EIG00061: 0.8780189 0.8780189 0.9236583 0.9289876 1.0158422 :EIG00066: 1.0245706 1.0245706 1.1678699 1.2416654 1.2549634 :EIG00071: 1.2549634 1.2791108 1.4458743 1.4483677 1.4511637 :EIG00076: 1.4511637 1.4624942 1.4624942 1.5028836 1.5632169 :EIG00081: 1.6046178 1.6794905 1.7254451 1.7284313 1.7284313 :EIG00086: 1.7947235 1.8117659 1.8117659 1.8268776 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180842 0.226934 2.00000000 :BAN00039: 39 0.205879 0.283718 2.00000000 :BAN00040: 40 0.227027 0.284631 2.00000000 :BAN00041: 41 0.261724 0.316189 2.00000000 :BAN00042: 42 0.283855 0.352032 2.00000000 :BAN00043: 43 0.287706 0.387333 2.00000000 :BAN00044: 44 0.290888 0.397754 2.00000000 :BAN00045: 45 0.346795 0.422218 1.91130990 :BAN00046: 46 0.346795 0.422218 1.87418908 :BAN00047: 47 0.376610 0.508523 0.11831228 :BAN00048: 48 0.376809 0.522909 0.09618874 :BAN00049: 49 0.468469 0.615016 0.00000000 :BAN00050: 50 0.468469 0.615016 0.00000000 :BAN00051: 51 0.659060 0.741031 0.00000000 :BAN00052: 52 0.675977 0.760259 0.00000000 :BAN00053: 53 0.716516 0.785660 0.00000000 Energy to separate low and high energystates: -0.11202 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89837 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49506 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.058583 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3937 6.4428 6.1869 0.0280 2.1282 4.3145 0.0000 1.3080 1.2545 1.1960 2.4285 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0904 -0.3911 6.0632 -3.4471 0.0733 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3033 0.1662 0.3796 0.1995 6.1136 0.3301 0.0219 0.2468 :VZZ001: EFG INSIDE SPHERE 1 = 1.004298 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.789026 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591710.0138 0.0103 0.5473 1.0444 0.0000 2.0029 2.0048 2.0027 4.0034 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0837 -0.3477 0.0107 -0.5220 9.9573 -2.1086 0.0003 -2.3604 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0872 0.1772 1.5810 0.2034 0.0565 0.3120 0.0101 0.3279 :VZZ002: EFG INSIDE SPHERE 2 = -4.390445 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892935 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0359 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5349 5.6114 -1.1422 0.0056 -0.9329 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0800 0.1782 0.1360 0.0089 0.0653 :VZZ003: EFG INSIDE SPHERE 3 = -0.025719 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346735 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3411 0.0406 -1.1521 0.0117 -1.2815 0.0048 -1.3076 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1427 5.3196 0.0076 0.0096 0.1442 0.0019 0.1044 :VZZ004: EFG INSIDE SPHERE 4 = 1.325446 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.933859323 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3767786103 = 26.1889861477 sum_i Sigma_oo(i)*n(i)/2= 82.0137275943 *n/2= 82.0446473581 :EORB -0.68616411011 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.386127535 Ry :2S 001: 2S -59.311694590 Ry :2PP001: 2P* -51.013780544 Ry :2P 001: 2P -50.096368360 Ry :3S 001: 3S -5.979969640 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 621.850 0.000 0.000 -621.850 :1S 002: 1S -860.211913205 Ry :2S 002: 2S -108.345096776 Ry :2PP002: 2P* -96.701543783 Ry :2P 002: 2P -94.014273362 Ry :3S 002: 3S -13.102529108 Ry :3PP002: 3P* -9.191506505 Ry :3P 002: 3P -8.822470617 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.726 0.000 0.000 97.726 :1S 003: 1S -289.310551316 Ry :2S 003: 2S -29.514576604 Ry :2PP003: 2P* -23.843224400 Ry :2P 003: 2P -23.572188637 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777092113 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.980576 0.000000 14883.118797 14889.099373 :RTO002: 2 39.003976 0.000000 34991.545425 35030.549400 :RTO003: 3 61.134006 0.000000 6037.072828 6098.206833 :RTO004: 4 23.386808 0.000000 439.212973 462.599781 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8253713 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0576492 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7881667 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929345 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467353 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8289387 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0577688 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7880473 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929753 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467392 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003903 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001581 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000739 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000203 :DIS : CHARGE DISTANCE ( 0.0003903 for atom 1 spin 1) 0.0001607 :BIG check (qbig,qrms,qtot) 0.130D-03 0.151D-03 0.161D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95572 DISTAN 0.0002000 :CHARG: CLM CHARGE TOTAL 4.31733 DISTAN 0.0000930 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.371D+01 :INFO : Number of Memory Steps 8 Skipping 85 :INFO : Reduction 0.8198 Expected 0.7011 Next 0.8117 All 0.7041 :INFO : Bounds 0.200D+00 0.200D+00 0.123D+00 0.123D+00 :DIRM : MEMORY 8/8 RESCALE 3.715 RED 0.820 PRED 0.701 NEXT 0.812 :INFO : DMIXM and Projections 0.123D+00 0.812D+00 :DIRP : |BROYD|= 0.966D-03 |PRATT|= 0.337D-03 ANGLE= 23.3 DEGREES :DIRB : |BROYD|= 0.193D-02 |PRATT|= 0.587D-03 ANGLE= 25.7 DEGREES MSEC1 MIXING SCHEME WITH 0.123 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8288302 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0577610 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7881315 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929640 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467283 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.911946 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.834 0.000 0.000 175.834 partial forces :FOR003: 3.ATOM 3.235 0.000 0.000 -3.235 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.834 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.235 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.834000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.235000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE569:569. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39214E+00 :EFG001: EFG = 0.94221 *10**21 V / m**2 V20 TOT/SRF= 0.81598 -0.02342 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.47110 0.00000 0.00000 -0.47110 0.00000 0.00000 0.00000 -0.47110 0.00000 0.00000 -0.47110 0.00000 0.00000 0.00000 0.94221 0.00000 0.00000 0.94221 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17756E+00 :EFG002: EFG = -4.38329 *10**21 V / m**2 V20 TOT/SRF= -3.79604 -0.01402 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19164 0.00000 0.00000 2.19164 0.00000 0.00000 0.00000 2.19164 0.00000 0.00000 2.19164 0.00000 0.00000 0.00000 -4.38329 0.00000 0.00000 -4.38329 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10557E+00 :EFG003: EFG = -0.03553 *10**21 V / m**2 V20 TOT/SRF= -0.03077 -0.01060 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.01777 0.00000 0.00000 0.01777 0.00000 0.00000 0.00000 0.01777 0.00000 0.00000 0.01777 0.00000 0.00000 0.00000 -0.03553 0.00000 0.00000 -0.03553 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51458E+00 :EFG004: EFG = 1.30283 *10**21 V / m**2 V20 TOT/SRF= 1.12828 -0.01522 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65141 0.00000 0.00000 -0.65141 0.00000 0.00000 0.00000 -0.65141 0.00000 0.00000 -0.65141 0.00000 0.00000 0.00000 1.30283 0.00000 0.00000 1.30283 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 797.935 0.000 0.000 797.935 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.106 0.000 0.000 -100.106 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4148897E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4148897E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897219E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897219E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1311567E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1311567E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105960E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105960E-01 :DEN : DENSITY INTEGRALS = -7306.493329 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51916 0.20522 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28792 -0.51916 -0.76876 v5,v5c,v5x -0.51961 0.20522 -0.72483 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14895 0.74866 -0.59971 v5,v5c,v5x 0.14895 0.74866 -0.59971 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4935 E(BOTTOM)= -3.531 E(TOP)= -3.456 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5965 E(BOTTOM)= -2.924 E(TOP)= -2.269 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4918779 -3.4918779 -3.4854894 -3.4854894 -3.4824626 :EIG00006: -3.4810508 -2.5411782 -2.5384332 -2.1098636 -2.1096999 :EIG00011: -2.1088986 -2.1088982 -2.1085403 -2.1085403 -2.1084619 :EIG00016: -2.1084619 -2.1070744 -2.1070606 -1.3817839 -1.3253969 :EIG00021: -1.1455455 -1.1455455 -1.1415630 -1.1412338 -1.1412338 :EIG00026: -1.1164839 -0.4274471 -0.3424149 -0.0391416 -0.0391416 :EIG00031: -0.0336417 0.0034778 0.0700438 0.0700438 0.1101498 :EIG00036: 0.1563771 0.1951884 0.1951884 0.2375563 0.2823982 :EIG00041: 0.2823982 0.3495027 0.3756351 0.3977336 0.4217257 :EIG00046: 0.4217257 0.4437355 0.4998551 0.6150255 0.6150255 :EIG00051: 0.6699263 0.6776376 0.7190168 0.7198961 0.7795804 :EIG00056: 0.7977689 0.8170089 0.8669444 0.8669444 0.8749557 :EIG00061: 0.8780201 0.8780201 0.9236589 0.9289797 1.0158406 :EIG00066: 1.0245690 1.0245690 1.1678692 1.2416745 1.2549655 :EIG00071: 1.2549655 1.2791102 1.4458690 1.4483622 1.4511530 :EIG00076: 1.4511530 1.4624988 1.4624988 1.5028924 1.5632073 :EIG00081: 1.6046118 1.6795043 1.7254299 1.7284278 1.7284278 :EIG00086: 1.7947344 1.8117683 1.8117683 1.8268642 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180834 0.226934 2.00000000 :BAN00039: 39 0.205875 0.283717 2.00000000 :BAN00040: 40 0.227019 0.284634 2.00000000 :BAN00041: 41 0.261708 0.316177 2.00000000 :BAN00042: 42 0.283839 0.352032 2.00000000 :BAN00043: 43 0.287689 0.387342 2.00000000 :BAN00044: 44 0.290880 0.397741 2.00000000 :BAN00045: 45 0.346794 0.422214 1.91130745 :BAN00046: 46 0.346794 0.422214 1.87421022 :BAN00047: 47 0.376609 0.508528 0.11829029 :BAN00048: 48 0.376807 0.522912 0.09619204 :BAN00049: 49 0.468466 0.615026 0.00000000 :BAN00050: 50 0.468466 0.615026 0.00000000 :BAN00051: 51 0.659072 0.741027 0.00000000 :BAN00052: 52 0.675988 0.760254 0.00000000 :BAN00053: 53 0.716505 0.785659 0.00000000 Energy to separate low and high energystates: -0.11201 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89837 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49505 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.058646 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3937 6.4428 6.1870 0.0280 2.1282 4.3145 0.0000 1.3080 1.2545 1.1960 2.4284 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0904 -0.3911 6.0632 -3.4471 0.0733 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3033 0.1662 0.3796 0.1995 6.1137 0.3301 0.0219 0.2468 :VZZ001: EFG INSIDE SPHERE 1 = 1.008658 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788961 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591710.0138 0.0103 0.5473 1.0444 0.0000 2.0029 2.0048 2.0027 4.0034 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0836 -0.3477 0.0108 -0.5219 9.9573 -2.1086 0.0003 -2.3604 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0873 0.1772 1.5809 0.2034 0.0565 0.3120 0.0101 0.3279 :VZZ002: EFG INSIDE SPHERE 2 = -4.389209 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892933 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0359 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5349 5.6114 -1.1422 0.0056 -0.9330 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0800 0.1782 0.1360 0.0089 0.0653 :VZZ003: EFG INSIDE SPHERE 3 = -0.025598 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346742 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3411 0.0405 -1.1521 0.0117 -1.2815 0.0048 -1.3076 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1427 5.3196 0.0076 0.0096 0.1442 0.0019 0.1044 :VZZ004: EFG INSIDE SPHERE 4 = 1.325419 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.932995325 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3767786103 = 26.1889861477 sum_i Sigma_oo(i)*n(i)/2= 82.0137275943 *n/2= 82.0446473581 :EORB -0.68616411011 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.386152556 Ry :2S 001: 2S -59.311694997 Ry :2PP001: 2P* -51.013783784 Ry :2P 001: 2P -50.096371355 Ry :3S 001: 3S -5.979967264 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 621.755 0.000 0.000 -621.755 :1S 002: 1S -860.211849194 Ry :2S 002: 2S -108.345039768 Ry :2PP002: 2P* -96.701485885 Ry :2P 002: 2P -94.014215588 Ry :3S 002: 3S -13.102480449 Ry :3PP002: 3P* -9.191458147 Ry :3P 002: 3P -8.822422490 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.105 0.000 0.000 97.105 :1S 003: 1S -289.310587546 Ry :2S 003: 2S -29.514593174 Ry :2PP003: 2P* -23.843243090 Ry :2P 003: 2P -23.572207200 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777099503 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.980824 0.000000 14883.119130 14889.099955 :RTO002: 2 39.003443 0.000000 34991.544819 35030.548261 :RTO003: 3 61.134078 0.000000 6037.073044 6098.207122 :RTO004: 4 23.386867 0.000000 439.212975 462.599842 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8253638 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0577126 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7881017 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929330 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467421 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8288302 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0577610 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7881315 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929640 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467283 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001890 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000703 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000892 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000475 :DIS : CHARGE DISTANCE ( 0.0001890 for atom 1 spin 1) 0.0000990 :BIG check (qbig,qrms,qtot) 0.630D-04 0.798D-04 0.990D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95577 DISTAN 0.0001354 :CHARG: CLM CHARGE TOTAL 4.31732 DISTAN 0.0000569 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.330D+01 :INFO : Number of Memory Steps 8 Skipping 86 :INFO : Reduction 0.6454 Expected 0.8117 Next 0.7948 All 0.6310 :INFO : Bounds 0.200D+00 0.200D+00 0.126D+00 0.126D+00 :DIRM : MEMORY 8/8 RESCALE 3.301 RED 0.645 PRED 0.812 NEXT 0.795 :INFO : DMIXM and Projections 0.126D+00 0.795D+00 :DIRP : |BROYD|= 0.657D-03 |PRATT|= 0.207D-03 ANGLE= 23.3 DEGREES :DIRB : |BROYD|= 0.129D-02 |PRATT|= 0.365D-03 ANGLE= 31.4 DEGREES MSEC1 MIXING SCHEME WITH 0.126 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8288061 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0577544 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7881642 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929529 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467254 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.911963 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 176.180 0.000 0.000 176.180 partial forces :FOR003: 3.ATOM 3.001 0.000 0.000 -3.001 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 176.180 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.001 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 176.180000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.001000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE570:570. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39214E+00 :EFG001: EFG = 0.95142 *10**21 V / m**2 V20 TOT/SRF= 0.82395 -0.02344 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.47571 0.00000 0.00000 -0.47571 0.00000 0.00000 0.00000 -0.47571 0.00000 0.00000 -0.47571 0.00000 0.00000 0.00000 0.95142 0.00000 0.00000 0.95142 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17756E+00 :EFG002: EFG = -4.38801 *10**21 V / m**2 V20 TOT/SRF= -3.80013 -0.01402 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19401 0.00000 0.00000 2.19401 0.00000 0.00000 0.00000 2.19401 0.00000 0.00000 2.19401 0.00000 0.00000 0.00000 -4.38801 0.00000 0.00000 -4.38801 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10556E+00 :EFG003: EFG = -0.03734 *10**21 V / m**2 V20 TOT/SRF= -0.03234 -0.01060 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.01867 0.00000 0.00000 0.01867 0.00000 0.00000 0.00000 0.01867 0.00000 0.00000 0.01867 0.00000 0.00000 0.00000 -0.03734 0.00000 0.00000 -0.03734 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51458E+00 :EFG004: EFG = 1.30394 *10**21 V / m**2 V20 TOT/SRF= 1.12925 -0.01523 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65197 0.00000 0.00000 -0.65197 0.00000 0.00000 0.00000 -0.65197 0.00000 0.00000 -0.65197 0.00000 0.00000 0.00000 1.30394 0.00000 0.00000 1.30394 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 797.810 0.000 0.000 797.810 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 99.834 0.000 0.000 -99.834 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4145805E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4145805E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3895227E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3895227E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1311729E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1311729E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105793E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105793E-01 :DEN : DENSITY INTEGRALS = -7306.494333 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51915 0.20521 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28791 -0.51915 -0.76876 v5,v5c,v5x -0.51962 0.20521 -0.72483 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14895 0.74865 -0.59970 v5,v5c,v5x 0.14895 0.74865 -0.59970 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4935 E(BOTTOM)= -3.531 E(TOP)= -3.456 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5965 E(BOTTOM)= -2.924 E(TOP)= -2.269 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4918598 -3.4918598 -3.4854713 -3.4854713 -3.4824456 :EIG00006: -3.4810337 -2.5411823 -2.5384373 -2.1098516 -2.1096879 :EIG00011: -2.1088866 -2.1088862 -2.1085283 -2.1085283 -2.1084498 :EIG00016: -2.1084498 -2.1070621 -2.1070483 -1.3817835 -1.3253962 :EIG00021: -1.1455489 -1.1455489 -1.1415678 -1.1412372 -1.1412372 :EIG00026: -1.1164884 -0.4274430 -0.3424089 -0.0391408 -0.0391408 :EIG00031: -0.0336411 0.0034783 0.0700446 0.0700446 0.1101550 :EIG00036: 0.1563841 0.1951988 0.1951988 0.2375680 0.2824063 :EIG00041: 0.2824063 0.3495165 0.3756472 0.3977488 0.4217363 :EIG00046: 0.4217363 0.4437527 0.4998586 0.6150350 0.6150350 :EIG00051: 0.6699252 0.6776423 0.7190192 0.7199007 0.7795791 :EIG00056: 0.7977666 0.8170075 0.8669430 0.8669430 0.8749575 :EIG00061: 0.8780188 0.8780188 0.9236564 0.9289839 1.0158416 :EIG00066: 1.0245711 1.0245711 1.1678726 1.2416811 1.2549680 :EIG00071: 1.2549680 1.2791022 1.4458743 1.4483650 1.4511550 :EIG00076: 1.4511550 1.4625005 1.4625005 1.5028999 1.5632069 :EIG00081: 1.6046107 1.6795127 1.7254243 1.7284278 1.7284278 :EIG00086: 1.7947355 1.8117718 1.8117718 1.8268580 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180840 0.226941 2.00000000 :BAN00039: 39 0.205885 0.283728 2.00000000 :BAN00040: 40 0.227029 0.284645 2.00000000 :BAN00041: 41 0.261720 0.316190 2.00000000 :BAN00042: 42 0.283849 0.352046 2.00000000 :BAN00043: 43 0.287695 0.387354 2.00000000 :BAN00044: 44 0.290881 0.397756 2.00000000 :BAN00045: 45 0.346807 0.422224 1.91130941 :BAN00046: 46 0.346807 0.422224 1.87419890 :BAN00047: 47 0.376624 0.508538 0.11828305 :BAN00048: 48 0.376823 0.522922 0.09619656 :BAN00049: 49 0.468481 0.615035 0.00000000 :BAN00050: 50 0.468481 0.615035 0.00000000 :BAN00051: 51 0.659076 0.741027 0.00000000 :BAN00052: 52 0.675993 0.760251 0.00000000 :BAN00053: 53 0.716503 0.785658 0.00000000 Energy to separate low and high energystates: -0.11201 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89838 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49507 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.058563 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3937 6.4428 6.1869 0.0280 2.1282 4.3146 0.0000 1.3079 1.2545 1.1960 2.4284 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0904 -0.3911 6.0632 -3.4471 0.0733 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3033 0.1662 0.3796 0.1995 6.1136 0.3301 0.0219 0.2468 :VZZ001: EFG INSIDE SPHERE 1 = 1.008402 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788971 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591710.0138 0.0103 0.5473 1.0444 0.0000 2.0029 2.0048 2.0027 4.0034 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0836 -0.3477 0.0108 -0.5219 9.9573 -2.1086 0.0003 -2.3604 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0873 0.1772 1.5809 0.2034 0.0565 0.3120 0.0101 0.3279 :VZZ002: EFG INSIDE SPHERE 2 = -4.389457 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892944 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0359 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5349 5.6114 -1.1423 0.0056 -0.9330 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0800 0.1783 0.1360 0.0089 0.0653 :VZZ003: EFG INSIDE SPHERE 3 = -0.025692 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346743 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3411 0.0405 -1.1521 0.0117 -1.2816 0.0048 -1.3076 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1427 5.3196 0.0076 0.0096 0.1442 0.0019 0.1044 :VZZ004: EFG INSIDE SPHERE 4 = 1.325353 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.932332467 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3767786103 = 26.1889861477 sum_i Sigma_oo(i)*n(i)/2= 82.0137275943 *n/2= 82.0446473581 :EORB -0.68616411011 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.386167842 Ry :2S 001: 2S -59.311687014 Ry :2PP001: 2P* -51.013778613 Ry :2P 001: 2P -50.096365939 Ry :3S 001: 3S -5.979948548 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 621.527 0.000 0.000 -621.527 :1S 002: 1S -860.211844730 Ry :2S 002: 2S -108.345033864 Ry :2PP002: 2P* -96.701480410 Ry :2P 002: 2P -94.014210057 Ry :3S 002: 3S -13.102468117 Ry :3PP002: 3P* -9.191445822 Ry :3P 002: 3P -8.822410060 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 96.914 0.000 0.000 96.914 :1S 003: 1S -289.310591204 Ry :2S 003: 2S -29.514596673 Ry :2PP003: 2P* -23.843246550 Ry :2P 003: 2P -23.572210662 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777096630 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.980828 0.000000 14883.118945 14889.099773 :RTO002: 2 39.003294 0.000000 34991.544393 35030.547687 :RTO003: 3 61.134110 0.000000 6037.072960 6098.207070 :RTO004: 4 23.386866 0.000000 439.212969 462.599835 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8254875 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0576297 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7881112 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929436 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467430 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8288061 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0577544 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7881642 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929529 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467254 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001221 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000463 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000764 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000433 :DIS : CHARGE DISTANCE ( 0.0001221 for atom 1 spin 1) 0.0000720 :BIG check (qbig,qrms,qtot) 0.407D-04 0.556D-04 0.720D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95591 DISTAN 0.0000913 :CHARG: CLM CHARGE TOTAL 4.31732 DISTAN 0.0000434 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.304D+01 :INFO : Number of Memory Steps 8 Skipping 87 :INFO : Reduction 0.7198 Expected 0.7948 Next 0.5206 All 0.7383 :INFO : Bounds 0.170D+00 0.200D+00 0.192D+00 0.170D+00 :DIRM : MEMORY 8/8 RESCALE 3.037 RED 0.720 PRED 0.795 NEXT 0.521 :INFO : DMIXM and Projections 0.170D+00 0.521D+00 :DIRP : |BROYD|= 0.721D-03 |PRATT|= 0.174D-03 ANGLE= 11.5 DEGREES :DIRB : |BROYD|= 0.129D-02 |PRATT|= 0.356D-03 ANGLE= 21.0 DEGREES MSEC1 MIXING SCHEME WITH 0.170 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8290302 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0576814 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7881412 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929374 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467249 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.911947 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 176.283 0.000 0.000 176.283 partial forces :FOR003: 3.ATOM 2.920 0.000 0.000 -2.920 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 176.283 partial forces :FCA003: 3.ATOM 0.000 0.000 -2.920 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 176.283000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -2.920000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE571:571. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39217E+00 :EFG001: EFG = 0.96062 *10**21 V / m**2 V20 TOT/SRF= 0.83192 -0.02339 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48031 0.00000 0.00000 -0.48031 0.00000 0.00000 0.00000 -0.48031 0.00000 0.00000 -0.48031 0.00000 0.00000 0.00000 0.96062 0.00000 0.00000 0.96062 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17757E+00 :EFG002: EFG = -4.39540 *10**21 V / m**2 V20 TOT/SRF= -3.80653 -0.01398 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19770 0.00000 0.00000 2.19770 0.00000 0.00000 0.00000 2.19770 0.00000 0.00000 2.19770 0.00000 0.00000 0.00000 -4.39540 0.00000 0.00000 -4.39540 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10555E+00 :EFG003: EFG = -0.03838 *10**21 V / m**2 V20 TOT/SRF= -0.03324 -0.01063 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.01919 0.00000 0.00000 0.01919 0.00000 0.00000 0.00000 0.01919 0.00000 0.00000 0.01919 0.00000 0.00000 0.00000 -0.03838 0.00000 0.00000 -0.03838 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51457E+00 :EFG004: EFG = 1.30541 *10**21 V / m**2 V20 TOT/SRF= 1.13052 -0.01524 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65270 0.00000 0.00000 -0.65270 0.00000 0.00000 0.00000 -0.65270 0.00000 0.00000 -0.65270 0.00000 0.00000 0.00000 1.30541 0.00000 0.00000 1.30541 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 797.509 0.000 0.000 797.509 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.249 0.000 0.000 -100.249 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4143070E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4143070E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3892071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3892071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312210E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312210E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105632E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105632E-01 :DEN : DENSITY INTEGRALS = -7306.492145 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51912 0.20518 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28789 -0.51912 -0.76877 v5,v5c,v5x -0.51965 0.20518 -0.72483 :VZERY:v0,v0c,v0x -0.71389 0.00000 -0.71389 v5,v5c,v5x -0.71389 0.00000 -0.71389 :VZERX:v0,v0c,v0x 0.14897 0.74867 -0.59970 v5,v5c,v5x 0.14897 0.74867 -0.59970 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4935 E(BOTTOM)= -3.531 E(TOP)= -3.456 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5965 E(BOTTOM)= -2.924 E(TOP)= -2.269 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4918700 -3.4918700 -3.4854817 -3.4854817 -3.4824802 :EIG00006: -3.4810684 -2.5411865 -2.5384415 -2.1098679 -2.1097042 :EIG00011: -2.1089028 -2.1089024 -2.1085455 -2.1085455 -2.1084671 :EIG00016: -2.1084671 -2.1070794 -2.1070657 -1.3817875 -1.3253994 :EIG00021: -1.1455540 -1.1455540 -1.1415703 -1.1412423 -1.1412423 :EIG00026: -1.1164904 -0.4274303 -0.3424032 -0.0391452 -0.0391452 :EIG00031: -0.0336453 0.0034735 0.0700417 0.0700417 0.1101582 :EIG00036: 0.1563948 0.1951986 0.1951986 0.2375745 0.2824100 :EIG00041: 0.2824100 0.3495018 0.3756319 0.3977487 0.4217335 :EIG00046: 0.4217335 0.4437520 0.4998575 0.6150288 0.6150288 :EIG00051: 0.6699304 0.6776384 0.7190216 0.7199029 0.7795724 :EIG00056: 0.7977616 0.8170016 0.8669461 0.8669461 0.8749537 :EIG00061: 0.8780182 0.8780182 0.9236487 0.9289910 1.0158449 :EIG00066: 1.0245762 1.0245762 1.1678776 1.2416836 1.2549705 :EIG00071: 1.2549705 1.2790871 1.4458854 1.4483800 1.4511667 :EIG00076: 1.4511667 1.4624992 1.4624992 1.5029058 1.5632119 :EIG00081: 1.6046160 1.6795153 1.7254289 1.7284332 1.7284332 :EIG00086: 1.7947257 1.8117766 1.8117766 1.8268577 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180852 0.226950 2.00000000 :BAN00039: 39 0.205887 0.283722 2.00000000 :BAN00040: 40 0.227032 0.284637 2.00000000 :BAN00041: 41 0.261724 0.316190 2.00000000 :BAN00042: 42 0.283853 0.352031 2.00000000 :BAN00043: 43 0.287703 0.387340 2.00000000 :BAN00044: 44 0.290892 0.397756 2.00000000 :BAN00045: 45 0.346795 0.422222 1.91131699 :BAN00046: 46 0.346795 0.422222 1.87419642 :BAN00047: 47 0.376609 0.508532 0.11829936 :BAN00048: 48 0.376808 0.522918 0.09617619 :BAN00049: 49 0.468473 0.615029 0.00000000 :BAN00050: 50 0.468473 0.615029 0.00000000 :BAN00051: 51 0.659075 0.741025 0.00000000 :BAN00052: 52 0.675989 0.760250 0.00000000 :BAN00053: 53 0.716512 0.785657 0.00000000 Energy to separate low and high energystates: -0.11202 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89838 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49506 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.058668 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3937 6.4428 6.1870 0.0280 2.1282 4.3145 0.0000 1.3080 1.2545 1.1960 2.4285 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0904 -0.3911 6.0632 -3.4471 0.0733 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3033 0.1662 0.3796 0.1995 6.1137 0.3301 0.0219 0.2468 :VZZ001: EFG INSIDE SPHERE 1 = 1.000729 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788961 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591710.0138 0.0103 0.5473 1.0444 0.0000 2.0029 2.0048 2.0027 4.0034 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0836 -0.3477 0.0107 -0.5219 9.9573 -2.1086 0.0003 -2.3604 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0872 0.1772 1.5809 0.2034 0.0565 0.3120 0.0101 0.3279 :VZZ002: EFG INSIDE SPHERE 2 = -4.389895 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892942 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0359 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5349 5.6114 -1.1423 0.0056 -0.9329 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0800 0.1783 0.1360 0.0089 0.0653 :VZZ003: EFG INSIDE SPHERE 3 = -0.025978 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346732 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3411 0.0405 -1.1521 0.0117 -1.2816 0.0048 -1.3076 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1427 5.3196 0.0076 0.0096 0.1442 0.0019 0.1044 :VZZ004: EFG INSIDE SPHERE 4 = 1.325385 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.932977923 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3767786103 = 26.1889861477 sum_i Sigma_oo(i)*n(i)/2= 82.0137275943 *n/2= 82.0446473581 :EORB -0.68616411011 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.386219726 Ry :2S 001: 2S -59.311731069 Ry :2PP001: 2P* -51.013823814 Ry :2P 001: 2P -50.096411039 Ry :3S 001: 3S -5.979969203 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 621.276 0.000 0.000 -621.276 :1S 002: 1S -860.211884060 Ry :2S 002: 2S -108.345065482 Ry :2PP002: 2P* -96.701513241 Ry :2P 002: 2P -94.014242721 Ry :3S 002: 3S -13.102486960 Ry :3PP002: 3P* -9.191464372 Ry :3P 002: 3P -8.822428294 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.281 0.000 0.000 97.281 :1S 003: 1S -289.310555503 Ry :2S 003: 2S -29.514585299 Ry :2PP003: 2P* -23.843232462 Ry :2P 003: 2P -23.572196733 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777083702 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.980644 0.000000 14883.117530 14889.098174 :RTO002: 2 39.003489 0.000000 34991.543271 35030.546760 :RTO003: 3 61.134070 0.000000 6037.072435 6098.206505 :RTO004: 4 23.386790 0.000000 439.212960 462.599750 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8253224 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0577343 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7881012 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929423 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467323 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8290302 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0576814 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7881412 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929374 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467249 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001419 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000371 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000380 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000178 :DIS : CHARGE DISTANCE ( 0.0001419 for atom 1 spin 1) 0.0000587 :BIG check (qbig,qrms,qtot) 0.473D-04 0.539D-04 0.587D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95623 DISTAN 0.0000339 :CHARG: CLM CHARGE TOTAL 4.31732 DISTAN 0.0000403 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.298D+01 :INFO : Number of Memory Steps 8 Skipping 88 :INFO : Reduction 0.7064 Expected 0.5206 Next 0.3197 All 0.8320 :INFO : Bounds 0.200D+00 0.200D+00 0.313D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 2.977 RED 0.706 PRED 0.521 NEXT 0.320 :INFO : DMIXM and Projections 0.200D+00 0.320D+00 :DIRP : |BROYD|= 0.248D-03 |PRATT|= 0.744D-04 ANGLE= 27.8 DEGREES :DIRB : |BROYD|= 0.681D-03 |PRATT|= 0.346D-03 ANGLE= 35.7 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8290132 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0576839 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7881422 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929385 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467287 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.911977 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 176.233 0.000 0.000 176.233 partial forces :FOR003: 3.ATOM 2.968 0.000 0.000 -2.968 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 176.233 partial forces :FCA003: 3.ATOM 0.000 0.000 -2.968 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 176.233000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -2.968000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE572:572. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39216E+00 :EFG001: EFG = 0.96304 *10**21 V / m**2 V20 TOT/SRF= 0.83402 -0.02340 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48152 0.00000 0.00000 -0.48152 0.00000 0.00000 0.00000 -0.48152 0.00000 0.00000 -0.48152 0.00000 0.00000 0.00000 0.96304 0.00000 0.00000 0.96304 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17756E+00 :EFG002: EFG = -4.39757 *10**21 V / m**2 V20 TOT/SRF= -3.80841 -0.01399 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19879 0.00000 0.00000 2.19879 0.00000 0.00000 0.00000 2.19879 0.00000 0.00000 2.19879 0.00000 0.00000 0.00000 -4.39757 0.00000 0.00000 -4.39757 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10556E+00 :EFG003: EFG = -0.03946 *10**21 V / m**2 V20 TOT/SRF= -0.03417 -0.01063 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.01973 0.00000 0.00000 0.01973 0.00000 0.00000 0.00000 0.01973 0.00000 0.00000 0.01973 0.00000 0.00000 0.00000 -0.03946 0.00000 0.00000 -0.03946 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51459E+00 :EFG004: EFG = 1.30572 *10**21 V / m**2 V20 TOT/SRF= 1.13078 -0.01523 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65286 0.00000 0.00000 -0.65286 0.00000 0.00000 0.00000 -0.65286 0.00000 0.00000 -0.65286 0.00000 0.00000 0.00000 1.30572 0.00000 0.00000 1.30572 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 797.835 0.000 0.000 797.835 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.552 0.000 0.000 -100.552 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4142677E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4142677E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3890981E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3890981E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312385E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312385E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105513E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105513E-01 :DEN : DENSITY INTEGRALS = -7306.493276 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51913 0.20520 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28789 -0.51913 -0.76876 v5,v5c,v5x -0.51964 0.20520 -0.72484 :VZERY:v0,v0c,v0x -0.71389 0.00000 -0.71389 v5,v5c,v5x -0.71389 0.00000 -0.71389 :VZERX:v0,v0c,v0x 0.14897 0.74866 -0.59970 v5,v5c,v5x 0.14897 0.74866 -0.59970 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4935 E(BOTTOM)= -3.531 E(TOP)= -3.456 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5965 E(BOTTOM)= -2.924 E(TOP)= -2.269 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4918588 -3.4918588 -3.4854703 -3.4854703 -3.4824627 :EIG00006: -3.4810508 -2.5411721 -2.5384272 -2.1098816 -2.1097179 :EIG00011: -2.1089166 -2.1089161 -2.1085589 -2.1085589 -2.1084805 :EIG00016: -2.1084805 -2.1070927 -2.1070789 -1.3817693 -1.3253806 :EIG00021: -1.1455401 -1.1455401 -1.1415568 -1.1412285 -1.1412285 :EIG00026: -1.1164762 -0.4274422 -0.3424126 -0.0391263 -0.0391263 :EIG00031: -0.0336309 0.0034905 0.0700605 0.0700605 0.1101545 :EIG00036: 0.1563920 0.1951985 0.1951985 0.2375762 0.2824059 :EIG00041: 0.2824059 0.3495098 0.3756394 0.3977541 0.4217363 :EIG00046: 0.4217363 0.4437602 0.4998576 0.6150305 0.6150305 :EIG00051: 0.6699257 0.6776459 0.7190194 0.7199069 0.7795849 :EIG00056: 0.7977707 0.8170131 0.8669535 0.8669535 0.8749601 :EIG00061: 0.8780270 0.8780270 0.9236549 0.9289911 1.0158471 :EIG00066: 1.0245740 1.0245740 1.1678802 1.2416822 1.2549708 :EIG00071: 1.2549708 1.2790927 1.4458807 1.4483718 1.4511642 :EIG00076: 1.4511642 1.4625031 1.4625031 1.5029104 1.5632091 :EIG00081: 1.6046195 1.6795212 1.7254231 1.7284316 1.7284316 :EIG00086: 1.7947438 1.8117755 1.8117755 1.8268499 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180844 0.226944 2.00000000 :BAN00039: 39 0.205886 0.283726 2.00000000 :BAN00040: 40 0.227031 0.284642 2.00000000 :BAN00041: 41 0.261726 0.316194 2.00000000 :BAN00042: 42 0.283854 0.352040 2.00000000 :BAN00043: 43 0.287700 0.387346 2.00000000 :BAN00044: 44 0.290884 0.397761 2.00000000 :BAN00045: 45 0.346803 0.422224 1.91131746 :BAN00046: 46 0.346803 0.422224 1.87418857 :BAN00047: 47 0.376619 0.508535 0.11829190 :BAN00048: 48 0.376817 0.522919 0.09618637 :BAN00049: 49 0.468482 0.615031 0.00000000 :BAN00050: 50 0.468482 0.615031 0.00000000 :BAN00051: 51 0.659081 0.741028 0.00000000 :BAN00052: 52 0.675996 0.760253 0.00000000 :BAN00053: 53 0.716504 0.785662 0.00000000 Energy to separate low and high energystates: -0.11200 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89838 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49507 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.058573 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3937 6.4428 6.1869 0.0280 2.1282 4.3145 0.0000 1.3080 1.2545 1.1960 2.4284 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0904 -0.3911 6.0632 -3.4471 0.0733 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3033 0.1662 0.3796 0.1995 6.1136 0.3301 0.0219 0.2468 :VZZ001: EFG INSIDE SPHERE 1 = 1.002690 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.789003 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591710.0138 0.0103 0.5473 1.0444 0.0000 2.0029 2.0048 2.0027 4.0034 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0836 -0.3477 0.0108 -0.5219 9.9573 -2.1086 0.0003 -2.3605 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0872 0.1772 1.5810 0.2034 0.0565 0.3120 0.0101 0.3279 :VZZ002: EFG INSIDE SPHERE 2 = -4.390133 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892940 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0359 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5349 5.6114 -1.1422 0.0056 -0.9330 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0800 0.1783 0.1360 0.0089 0.0653 :VZZ003: EFG INSIDE SPHERE 3 = -0.026076 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346727 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3411 0.0405 -1.1521 0.0117 -1.2815 0.0048 -1.3076 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1427 5.3196 0.0076 0.0096 0.1443 0.0019 0.1044 :VZZ004: EFG INSIDE SPHERE 4 = 1.325583 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.932603633 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3767786103 = 26.1889861477 sum_i Sigma_oo(i)*n(i)/2= 82.0137275943 *n/2= 82.0446473581 :EORB -0.68616411011 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.386178865 Ry :2S 001: 2S -59.311694161 Ry :2PP001: 2P* -51.013786095 Ry :2P 001: 2P -50.096373398 Ry :3S 001: 3S -5.979954270 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 621.385 0.000 0.000 -621.385 :1S 002: 1S -860.211903253 Ry :2S 002: 2S -108.345082791 Ry :2PP002: 2P* -96.701530889 Ry :2P 002: 2P -94.014260323 Ry :3S 002: 3S -13.102500747 Ry :3PP002: 3P* -9.191478114 Ry :3P 002: 3P -8.822441966 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.444 0.000 0.000 97.444 :1S 003: 1S -289.310528013 Ry :2S 003: 2S -29.514562989 Ry :2PP003: 2P* -23.843209504 Ry :2P 003: 2P -23.572173815 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777069834 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.980692 0.000000 14883.116637 14889.097329 :RTO002: 2 39.003693 0.000000 34991.542988 35030.546681 :RTO003: 3 61.133990 0.000000 6037.072310 6098.206300 :RTO004: 4 23.386794 0.000000 439.212969 462.599763 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8254438 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0576392 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7881438 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929395 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467268 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8290132 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0576839 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7881422 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929385 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467287 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000342 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000147 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000168 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000053 :DIS : CHARGE DISTANCE ( 0.0000342 for atom 1 spin 1) 0.0000178 :BIG check (qbig,qrms,qtot) 0.114D-04 0.146D-04 0.178D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95634 DISTAN 0.0000170 :CHARG: CLM CHARGE TOTAL 4.31732 DISTAN 0.0000105 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.283D+01 :INFO : Number of Memory Steps 8 Skipping 89 :INFO : Reduction 0.3997 Expected 0.3197 Next 0.5239 All 0.2758 :INFO : Bounds 0.400D+00 0.200D+00 0.191D+00 0.191D+00 :DIRM : MEMORY 8/8 RESCALE 2.831 RED 0.400 PRED 0.320 NEXT 0.524 :INFO : DMIXM and Projections 0.191D+00 0.524D+00 :DIRP : |BROYD|= 0.129D-03 |PRATT|= 0.338D-04 ANGLE= 34.8 DEGREES :DIRB : |BROYD|= 0.318D-03 |PRATT|= 0.908D-04 ANGLE= 53.2 DEGREES MSEC1 MIXING SCHEME WITH 0.191 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8290355 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0576735 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7881424 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929381 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467283 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.911958 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 176.450 0.000 0.000 176.450 partial forces :FOR003: 3.ATOM 3.108 0.000 0.000 -3.108 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 176.450 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.108 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 176.450000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.108000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE573:573. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39215E+00 :EFG001: EFG = 0.96214 *10**21 V / m**2 V20 TOT/SRF= 0.83324 -0.02341 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48107 0.00000 0.00000 -0.48107 0.00000 0.00000 0.00000 -0.48107 0.00000 0.00000 -0.48107 0.00000 0.00000 0.00000 0.96214 0.00000 0.00000 0.96214 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17756E+00 :EFG002: EFG = -4.39875 *10**21 V / m**2 V20 TOT/SRF= -3.80943 -0.01398 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19938 0.00000 0.00000 2.19938 0.00000 0.00000 0.00000 2.19938 0.00000 0.00000 2.19938 0.00000 0.00000 0.00000 -4.39875 0.00000 0.00000 -4.39875 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10556E+00 :EFG003: EFG = -0.03980 *10**21 V / m**2 V20 TOT/SRF= -0.03447 -0.01063 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.01990 0.00000 0.00000 0.01990 0.00000 0.00000 0.00000 0.01990 0.00000 0.00000 0.01990 0.00000 0.00000 0.00000 -0.03980 0.00000 0.00000 -0.03980 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51459E+00 :EFG004: EFG = 1.30591 *10**21 V / m**2 V20 TOT/SRF= 1.13095 -0.01523 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65295 0.00000 0.00000 -0.65295 0.00000 0.00000 0.00000 -0.65295 0.00000 0.00000 -0.65295 0.00000 0.00000 0.00000 1.30591 0.00000 0.00000 1.30591 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 798.093 0.000 0.000 798.093 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.675 0.000 0.000 -100.675 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4142726E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4142726E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3890297E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3890297E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312513E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312513E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105467E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105467E-01 :DEN : DENSITY INTEGRALS = -7306.493764 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51914 0.20520 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28790 -0.51914 -0.76876 v5,v5c,v5x -0.51963 0.20520 -0.72484 :VZERY:v0,v0c,v0x -0.71389 0.00000 -0.71389 v5,v5c,v5x -0.71389 0.00000 -0.71389 :VZERX:v0,v0c,v0x 0.14897 0.74866 -0.59970 v5,v5c,v5x 0.14897 0.74866 -0.59970 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4935 E(BOTTOM)= -3.531 E(TOP)= -3.456 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5965 E(BOTTOM)= -2.924 E(TOP)= -2.269 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4918622 -3.4918622 -3.4854736 -3.4854736 -3.4824613 :EIG00006: -3.4810495 -2.5411654 -2.5384205 -2.1098813 -2.1097176 :EIG00011: -2.1089162 -2.1089158 -2.1085587 -2.1085587 -2.1084802 :EIG00016: -2.1084802 -2.1070924 -2.1070786 -1.3817644 -1.3253758 :EIG00021: -1.1455337 -1.1455337 -1.1415503 -1.1412220 -1.1412220 :EIG00026: -1.1164698 -0.4274457 -0.3424148 -0.0391212 -0.0391212 :EIG00031: -0.0336273 0.0034949 0.0700653 0.0700653 0.1101528 :EIG00036: 0.1563884 0.1951964 0.1951964 0.2375713 0.2824033 :EIG00041: 0.2824033 0.3495093 0.3756396 0.3977494 0.4217347 :EIG00046: 0.4217347 0.4437563 0.4998574 0.6150304 0.6150304 :EIG00051: 0.6699247 0.6776489 0.7190167 0.7199093 0.7795906 :EIG00056: 0.7977751 0.8170186 0.8669572 0.8669572 0.8749634 :EIG00061: 0.8780314 0.8780314 0.9236568 0.9289911 1.0158491 :EIG00066: 1.0245736 1.0245736 1.1678806 1.2416823 1.2549714 :EIG00071: 1.2549714 1.2790949 1.4458792 1.4483705 1.4511634 :EIG00076: 1.4511634 1.4625048 1.4625048 1.5029126 1.5632079 :EIG00081: 1.6046211 1.6795239 1.7254213 1.7284318 1.7284318 :EIG00086: 1.7947501 1.8117757 1.8117757 1.8268477 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180841 0.226942 2.00000000 :BAN00039: 39 0.205883 0.283725 2.00000000 :BAN00040: 40 0.227027 0.284641 2.00000000 :BAN00041: 41 0.261722 0.316191 2.00000000 :BAN00042: 42 0.283850 0.352039 2.00000000 :BAN00043: 43 0.287697 0.387347 2.00000000 :BAN00044: 44 0.290881 0.397757 2.00000000 :BAN00045: 45 0.346801 0.422223 1.91131893 :BAN00046: 46 0.346801 0.422223 1.87419708 :BAN00047: 47 0.376617 0.508535 0.11829376 :BAN00048: 48 0.376816 0.522918 0.09619127 :BAN00049: 49 0.468480 0.615030 0.00000000 :BAN00050: 50 0.468480 0.615030 0.00000000 :BAN00051: 51 0.659084 0.741030 0.00000000 :BAN00052: 52 0.675999 0.760255 0.00000000 :BAN00053: 53 0.716502 0.785665 0.00000000 Energy to separate low and high energystates: -0.11199 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89838 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49506 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.058583 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3937 6.4428 6.1869 0.0280 2.1282 4.3145 0.0000 1.3080 1.2545 1.1960 2.4284 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0904 -0.3911 6.0632 -3.4471 0.0733 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3033 0.1662 0.3796 0.1995 6.1136 0.3301 0.0219 0.2468 :VZZ001: EFG INSIDE SPHERE 1 = 1.004031 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.789004 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591710.0138 0.0103 0.5473 1.0444 0.0000 2.0029 2.0048 2.0027 4.0034 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0836 -0.3477 0.0108 -0.5219 9.9573 -2.1086 0.0003 -2.3605 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0872 0.1772 1.5810 0.2034 0.0565 0.3120 0.0101 0.3279 :VZZ002: EFG INSIDE SPHERE 2 = -4.390099 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892935 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0359 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5349 5.6114 -1.1422 0.0056 -0.9330 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0800 0.1782 0.1360 0.0089 0.0653 :VZZ003: EFG INSIDE SPHERE 3 = -0.026110 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346727 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3411 0.0405 -1.1521 0.0117 -1.2815 0.0048 -1.3076 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1427 5.3196 0.0076 0.0096 0.1442 0.0019 0.1044 :VZZ004: EFG INSIDE SPHERE 4 = 1.325656 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.932508794 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3767786103 = 26.1889861477 sum_i Sigma_oo(i)*n(i)/2= 82.0137275943 *n/2= 82.0446473581 :EORB -0.68616411011 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.386176622 Ry :2S 001: 2S -59.311690809 Ry :2PP001: 2P* -51.013782784 Ry :2P 001: 2P -50.096370087 Ry :3S 001: 3S -5.979955734 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 621.514 0.000 0.000 -621.514 :1S 002: 1S -860.211898334 Ry :2S 002: 2S -108.345078444 Ry :2PP002: 2P* -96.701526368 Ry :2P 002: 2P -94.014255825 Ry :3S 002: 3S -13.102500288 Ry :3PP002: 3P* -9.191477678 Ry :3P 002: 3P -8.822441601 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.516 0.000 0.000 97.516 :1S 003: 1S -289.310513350 Ry :2S 003: 2S -29.514552248 Ry :2PP003: 2P* -23.843198297 Ry :2P 003: 2P -23.572162635 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777069802 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.980716 0.000000 14883.116143 14889.096859 :RTO002: 2 39.003733 0.000000 34991.542578 35030.546311 :RTO003: 3 61.133945 0.000000 6037.072217 6098.206162 :RTO004: 4 23.386805 0.000000 439.212978 462.599783 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8254328 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0576493 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7881442 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929346 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467268 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8290355 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0576735 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7881424 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929381 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467283 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000298 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000090 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000064 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000044 :DIS : CHARGE DISTANCE ( 0.0000298 for atom 1 spin 1) 0.0000124 :BIG check (qbig,qrms,qtot) 0.993D-05 0.113D-04 0.124D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95640 DISTAN 0.0000101 :CHARG: CLM CHARGE TOTAL 4.31732 DISTAN 0.0000090 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.277D+01 :INFO : Number of Memory Steps 8 Skipping 90 :INFO : Reduction 0.7338 Expected 0.5239 Next 0.3234 All 0.8222 :INFO : Bounds 0.232D+00 0.200D+00 0.309D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 2.771 RED 0.734 PRED 0.524 NEXT 0.323 :INFO : DMIXM and Projections 0.200D+00 0.323D+00 :DIRP : |BROYD|= 0.609D-04 |PRATT|= 0.206D-04 ANGLE= 11.9 DEGREES :DIRB : |BROYD|= 0.188D-03 |PRATT|= 0.780D-04 ANGLE= 34.5 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8290622 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0576663 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7881379 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929368 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467279 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.911961 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 176.579 0.000 0.000 176.579 partial forces :FOR003: 3.ATOM 3.159 0.000 0.000 -3.159 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 176.579 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.159 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 176.579000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.159000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE574:574. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39216E+00 :EFG001: EFG = 0.96057 *10**21 V / m**2 V20 TOT/SRF= 0.83188 -0.02340 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48028 0.00000 0.00000 -0.48028 0.00000 0.00000 0.00000 -0.48028 0.00000 0.00000 -0.48028 0.00000 0.00000 0.00000 0.96057 0.00000 0.00000 0.96057 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17756E+00 :EFG002: EFG = -4.39839 *10**21 V / m**2 V20 TOT/SRF= -3.80912 -0.01398 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19920 0.00000 0.00000 2.19920 0.00000 0.00000 0.00000 2.19920 0.00000 0.00000 2.19920 0.00000 0.00000 0.00000 -4.39839 0.00000 0.00000 -4.39839 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10556E+00 :EFG003: EFG = -0.03965 *10**21 V / m**2 V20 TOT/SRF= -0.03434 -0.01063 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.01982 0.00000 0.00000 0.01982 0.00000 0.00000 0.00000 0.01982 0.00000 0.00000 0.01982 0.00000 0.00000 0.00000 -0.03965 0.00000 0.00000 -0.03965 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51459E+00 :EFG004: EFG = 1.30591 *10**21 V / m**2 V20 TOT/SRF= 1.13095 -0.01523 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65296 0.00000 0.00000 -0.65296 0.00000 0.00000 0.00000 -0.65296 0.00000 0.00000 -0.65296 0.00000 0.00000 0.00000 1.30591 0.00000 0.00000 1.30591 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 798.140 0.000 0.000 798.140 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.676 0.000 0.000 -100.676 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4143184E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4143184E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3890229E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3890229E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312565E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312565E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105475E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105475E-01 :DEN : DENSITY INTEGRALS = -7306.493710 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51914 0.20520 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28790 -0.51914 -0.76876 v5,v5c,v5x -0.51964 0.20520 -0.72484 :VZERY:v0,v0c,v0x -0.71389 0.00000 -0.71389 v5,v5c,v5x -0.71389 0.00000 -0.71389 :VZERX:v0,v0c,v0x 0.14897 0.74867 -0.59970 v5,v5c,v5x 0.14897 0.74867 -0.59970 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4935 E(BOTTOM)= -3.531 E(TOP)= -3.456 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5965 E(BOTTOM)= -2.924 E(TOP)= -2.269 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4918637 -3.4918637 -3.4854752 -3.4854752 -3.4824639 :EIG00006: -3.4810521 -2.5411670 -2.5384220 -2.1098784 -2.1097147 :EIG00011: -2.1089133 -2.1089129 -2.1085560 -2.1085560 -2.1084776 :EIG00016: -2.1084776 -2.1070899 -2.1070761 -1.3817681 -1.3253798 :EIG00021: -1.1455354 -1.1455354 -1.1415515 -1.1412237 -1.1412237 :EIG00026: -1.1164713 -0.4274422 -0.3424124 -0.0391251 -0.0391251 :EIG00031: -0.0336304 0.0034911 0.0700614 0.0700614 0.1101545 :EIG00036: 0.1563902 0.1951977 0.1951977 0.2375725 0.2824053 :EIG00041: 0.2824053 0.3495090 0.3756389 0.3977494 0.4217355 :EIG00046: 0.4217355 0.4437558 0.4998577 0.6150307 0.6150307 :EIG00051: 0.6699262 0.6776476 0.7190178 0.7199089 0.7795887 :EIG00056: 0.7977739 0.8170169 0.8669569 0.8669569 0.8749626 :EIG00061: 0.8780307 0.8780307 0.9236555 0.9289928 1.0158499 :EIG00066: 1.0245749 1.0245749 1.1678806 1.2416831 1.2549719 :EIG00071: 1.2549719 1.2790933 1.4458816 1.4483737 1.4511653 :EIG00076: 1.4511653 1.4625044 1.4625044 1.5029124 1.5632093 :EIG00081: 1.6046213 1.6795230 1.7254228 1.7284329 1.7284329 :EIG00086: 1.7947467 1.8117766 1.8117766 1.8268498 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180844 0.226944 2.00000000 :BAN00039: 39 0.205885 0.283725 2.00000000 :BAN00040: 40 0.227029 0.284641 2.00000000 :BAN00041: 41 0.261723 0.316192 2.00000000 :BAN00042: 42 0.283852 0.352038 2.00000000 :BAN00043: 43 0.287699 0.387346 2.00000000 :BAN00044: 44 0.290884 0.397757 2.00000000 :BAN00045: 45 0.346801 0.422224 1.91131782 :BAN00046: 46 0.346801 0.422224 1.87419692 :BAN00047: 47 0.376617 0.508535 0.11829571 :BAN00048: 48 0.376815 0.522918 0.09618955 :BAN00049: 49 0.468479 0.615031 0.00000000 :BAN00050: 50 0.468479 0.615031 0.00000000 :BAN00051: 51 0.659083 0.741030 0.00000000 :BAN00052: 52 0.675998 0.760255 0.00000000 :BAN00053: 53 0.716504 0.785664 0.00000000 Energy to separate low and high energystates: -0.11200 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89838 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49506 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.058597 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3937 6.4428 6.1869 0.0280 2.1282 4.3145 0.0000 1.3080 1.2545 1.1960 2.4284 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0904 -0.3911 6.0632 -3.4471 0.0733 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3033 0.1662 0.3796 0.1995 6.1136 0.3301 0.0219 0.2468 :VZZ001: EFG INSIDE SPHERE 1 = 1.003719 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788998 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591710.0138 0.0103 0.5473 1.0444 0.0000 2.0029 2.0048 2.0027 4.0034 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0836 -0.3477 0.0108 -0.5219 9.9573 -2.1086 0.0003 -2.3605 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0872 0.1772 1.5810 0.2034 0.0565 0.3120 0.0101 0.3279 :VZZ002: EFG INSIDE SPHERE 2 = -4.390182 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892935 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0359 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5349 5.6114 -1.1422 0.0056 -0.9330 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0800 0.1782 0.1360 0.0089 0.0653 :VZZ003: EFG INSIDE SPHERE 3 = -0.026128 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346728 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3411 0.0405 -1.1521 0.0117 -1.2815 0.0048 -1.3076 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1427 5.3196 0.0076 0.0096 0.1442 0.0019 0.1044 :VZZ004: EFG INSIDE SPHERE 4 = 1.325622 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.932525256 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3767786103 = 26.1889861477 sum_i Sigma_oo(i)*n(i)/2= 82.0137275943 *n/2= 82.0446473581 :EORB -0.68616411011 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.386186959 Ry :2S 001: 2S -59.311698155 Ry :2PP001: 2P* -51.013790559 Ry :2P 001: 2P -50.096377823 Ry :3S 001: 3S -5.979958007 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 621.568 0.000 0.000 -621.568 :1S 002: 1S -860.211893427 Ry :2S 002: 2S -108.345073522 Ry :2PP002: 2P* -96.701521379 Ry :2P 002: 2P -94.014250844 Ry :3S 002: 3S -13.102497562 Ry :3PP002: 3P* -9.191474960 Ry :3P 002: 3P -8.822438924 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.521 0.000 0.000 97.521 :1S 003: 1S -289.310511335 Ry :2S 003: 2S -29.514552538 Ry :2PP003: 2P* -23.843198329 Ry :2P 003: 2P -23.572162682 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777073964 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.980689 0.000000 14883.116049 14889.096738 :RTO002: 2 39.003709 0.000000 34991.542422 35030.546131 :RTO003: 3 61.133944 0.000000 6037.072171 6098.206116 :RTO004: 4 23.386805 0.000000 439.212980 462.599785 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8254126 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0576632 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7881385 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929350 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467283 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8290622 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0576663 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7881379 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929368 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467279 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000076 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000026 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000028 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000018 :DIS : CHARGE DISTANCE ( 0.0000076 for atom 1 spin 1) 0.0000037 :BIG check (qbig,qrms,qtot) 0.252D-05 0.306D-05 0.368D-05 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95643 DISTAN 0.0000042 :CHARG: CLM CHARGE TOTAL 4.31732 DISTAN 0.0000021 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.265D+01 :INFO : Number of Memory Steps 8 Skipping 91 :INFO : Reduction 0.3354 Expected 0.3234 Next 0.6896 All 0.2452 :INFO : Bounds 0.400D+00 0.200D+00 0.145D+00 0.145D+00 :DIRM : MEMORY 8/8 RESCALE 2.647 RED 0.335 PRED 0.323 NEXT 0.690 :INFO : DMIXM and Projections 0.145D+00 0.690D+00 :DIRP : |BROYD|= 0.198D-04 |PRATT|= 0.591D-05 ANGLE= 22.6 DEGREES :DIRB : |BROYD|= 0.509D-04 |PRATT|= 0.138D-04 ANGLE= 34.2 DEGREES MSEC1 MIXING SCHEME WITH 0.145 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8290645 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0576651 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7881381 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929363 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467283 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.911964 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 176.572 0.000 0.000 176.572 partial forces :FOR003: 3.ATOM 3.155 0.000 0.000 -3.155 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 176.572 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.155 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 176.572000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.155000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE575:575. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39216E+00 :EFG001: EFG = 0.96016 *10**21 V / m**2 V20 TOT/SRF= 0.83152 -0.02340 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48008 0.00000 0.00000 -0.48008 0.00000 0.00000 0.00000 -0.48008 0.00000 0.00000 -0.48008 0.00000 0.00000 0.00000 0.96016 0.00000 0.00000 0.96016 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17756E+00 :EFG002: EFG = -4.39821 *10**21 V / m**2 V20 TOT/SRF= -3.80896 -0.01398 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19911 0.00000 0.00000 2.19911 0.00000 0.00000 0.00000 2.19911 0.00000 0.00000 2.19911 0.00000 0.00000 0.00000 -4.39821 0.00000 0.00000 -4.39821 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10556E+00 :EFG003: EFG = -0.03965 *10**21 V / m**2 V20 TOT/SRF= -0.03434 -0.01063 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.01983 0.00000 0.00000 0.01983 0.00000 0.00000 0.00000 0.01983 0.00000 0.00000 0.01983 0.00000 0.00000 0.00000 -0.03965 0.00000 0.00000 -0.03965 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51459E+00 :EFG004: EFG = 1.30591 *10**21 V / m**2 V20 TOT/SRF= 1.13095 -0.01523 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65296 0.00000 0.00000 -0.65296 0.00000 0.00000 0.00000 -0.65296 0.00000 0.00000 -0.65296 0.00000 0.00000 0.00000 1.30591 0.00000 0.00000 1.30591 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 798.186 0.000 0.000 798.186 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.655 0.000 0.000 -100.655 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4143383E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4143383E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3890199E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3890199E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312583E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312583E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105475E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105475E-01 :DEN : DENSITY INTEGRALS = -7306.493750 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51914 0.20520 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28790 -0.51914 -0.76876 v5,v5c,v5x -0.51964 0.20520 -0.72484 :VZERY:v0,v0c,v0x -0.71389 0.00000 -0.71389 v5,v5c,v5x -0.71389 0.00000 -0.71389 :VZERX:v0,v0c,v0x 0.14897 0.74867 -0.59970 v5,v5c,v5x 0.14897 0.74867 -0.59970 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4935 E(BOTTOM)= -3.531 E(TOP)= -3.456 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5965 E(BOTTOM)= -2.924 E(TOP)= -2.269 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4918632 -3.4918632 -3.4854747 -3.4854747 -3.4824635 :EIG00006: -3.4810517 -2.5411670 -2.5384221 -2.1098778 -2.1097142 :EIG00011: -2.1089128 -2.1089123 -2.1085556 -2.1085556 -2.1084771 :EIG00016: -2.1084771 -2.1070895 -2.1070757 -1.3817677 -1.3253793 :EIG00021: -1.1455355 -1.1455355 -1.1415515 -1.1412238 -1.1412238 :EIG00026: -1.1164713 -0.4274420 -0.3424121 -0.0391247 -0.0391247 :EIG00031: -0.0336301 0.0034915 0.0700619 0.0700619 0.1101548 :EIG00036: 0.1563905 0.1951979 0.1951979 0.2375729 0.2824056 :EIG00041: 0.2824056 0.3495094 0.3756393 0.3977499 0.4217358 :EIG00046: 0.4217358 0.4437562 0.4998580 0.6150311 0.6150311 :EIG00051: 0.6699263 0.6776477 0.7190179 0.7199089 0.7795888 :EIG00056: 0.7977740 0.8170170 0.8669570 0.8669570 0.8749628 :EIG00061: 0.8780308 0.8780308 0.9236556 0.9289930 1.0158500 :EIG00066: 1.0245751 1.0245751 1.1678807 1.2416833 1.2549721 :EIG00071: 1.2549721 1.2790934 1.4458819 1.4483739 1.4511654 :EIG00076: 1.4511654 1.4625046 1.4625046 1.5029124 1.5632093 :EIG00081: 1.6046214 1.6795230 1.7254227 1.7284330 1.7284330 :EIG00086: 1.7947468 1.8117768 1.8117768 1.8268499 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180845 0.226944 2.00000000 :BAN00039: 39 0.205885 0.283726 2.00000000 :BAN00040: 40 0.227029 0.284641 2.00000000 :BAN00041: 41 0.261724 0.316192 2.00000000 :BAN00042: 42 0.283852 0.352039 2.00000000 :BAN00043: 43 0.287699 0.387346 2.00000000 :BAN00044: 44 0.290884 0.397757 2.00000000 :BAN00045: 45 0.346801 0.422224 1.91131793 :BAN00046: 46 0.346801 0.422224 1.87419683 :BAN00047: 47 0.376617 0.508535 0.11829569 :BAN00048: 48 0.376816 0.522918 0.09618954 :BAN00049: 49 0.468480 0.615031 0.00000000 :BAN00050: 50 0.468480 0.615031 0.00000000 :BAN00051: 51 0.659083 0.741030 0.00000000 :BAN00052: 52 0.675998 0.760255 0.00000000 :BAN00053: 53 0.716504 0.785665 0.00000000 Energy to separate low and high energystates: -0.11200 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89838 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49503 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059546 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3937 6.4427 6.1879 0.0280 2.1282 4.3145 0.0000 1.3074 1.2598 1.1953 2.4255 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0904 -0.3911 6.0632 -3.4471 0.0733 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3033 0.1662 0.3795 0.1994 6.1146 0.3300 0.0219 0.2466 :VZZ001: EFG INSIDE SPHERE 1 = 1.179657 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788780 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591510.0138 0.0103 0.5471 1.0445 0.0000 2.0029 2.0048 2.0027 4.0034 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0836 -0.3477 0.0108 -0.5219 9.9573 -2.1086 0.0003 -2.3605 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0872 0.1772 1.5808 0.2034 0.0565 0.3119 0.0101 0.3278 :VZZ002: EFG INSIDE SPHERE 2 = -4.347865 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892867 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5349 5.6114 -1.1422 0.0056 -0.9330 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0963 0.0965 0.0800 0.1782 0.1360 0.0089 0.0652 :VZZ003: EFG INSIDE SPHERE 3 = -0.027063 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346685 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3601 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3411 0.0405 -1.1521 0.0117 -1.2815 0.0048 -1.3076 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1428 5.3196 0.0076 0.0096 0.1442 0.0019 0.1044 :VZZ004: EFG INSIDE SPHERE 4 = 1.326463 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.933097267 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3864139404 = 26.1898901527 sum_i Sigma_oo(i)*n(i)/2= 82.0193755678 *n/2= 81.9346402649 :EORB -0.668576996732 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.386187926 Ry :2S 001: 2S -59.311697889 Ry :2PP001: 2P* -51.013790444 Ry :2P 001: 2P -50.096377695 Ry :3S 001: 3S -5.979957513 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 621.600 0.000 0.000 -621.600 :1S 002: 1S -860.211893394 Ry :2S 002: 2S -108.345073222 Ry :2PP002: 2P* -96.701521119 Ry :2P 002: 2P -94.014250578 Ry :3S 002: 3S -13.102497070 Ry :3PP002: 3P* -9.191474470 Ry :3P 002: 3P -8.822438433 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.503 0.000 0.000 97.503 :1S 003: 1S -289.310511785 Ry :2S 003: 2S -29.514552792 Ry :2PP003: 2P* -23.843198600 Ry :2P 003: 2P -23.572162951 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777073321 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.980984 0.000000 14883.116004 14889.096987 :RTO002: 2 39.002099 0.000000 34991.542411 35030.544510 :RTO003: 3 61.133912 0.000000 6037.072170 6098.206082 :RTO004: 4 23.386754 0.000000 439.212981 462.599734 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8241729 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0586126 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879204 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928666 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466852 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8290645 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0576651 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7881381 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929363 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467283 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007240 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001971 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000542 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000342 :DIS : CHARGE DISTANCE ( 0.0007240 for atom 1 spin 1) 0.0002524 :BIG check (qbig,qrms,qtot) 0.241D-03 0.266D-03 0.252D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95644 DISTAN 0.0002186 :CHARG: CLM CHARGE TOTAL 4.31732 DISTAN 0.0003907 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.269D+01 :INFO : Number of Memory Steps 8 Skipping 92 :INFO : Reduction 139.3497 Expected 0.6896 Next 0.0098 All 172.7599 :INFO : Bounds 0.725D-01 0.200D+00 0.102D+02 0.725D-01 :DIRM : MEMORY 8/8 RESCALE 2.688 RED 139.350 PRED 0.690 NEXT 0.010 :INFO : DMIXM and Projections 0.725D-01 0.984D-02 :DIRP : |BROYD|= 0.510D-04 |PRATT|= 0.157D-03 ANGLE= 87.3 DEGREES :DIRB : |BROYD|= 0.121D-03 |PRATT|= 0.120D-02 ANGLE= 92.4 DEGREES MSEC1 MIXING SCHEME WITH 0.073 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8290524 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0576696 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7881391 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929372 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467280 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.894980 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 176.586 0.000 0.000 176.586 partial forces :FOR003: 3.ATOM 3.152 0.000 0.000 -3.152 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 176.586 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.152 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 176.586000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.152000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE576:576. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39216E+00 :EFG001: EFG = 0.96134 *10**21 V / m**2 V20 TOT/SRF= 0.83255 -0.02340 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48067 0.00000 0.00000 -0.48067 0.00000 0.00000 0.00000 -0.48067 0.00000 0.00000 -0.48067 0.00000 0.00000 0.00000 0.96134 0.00000 0.00000 0.96134 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17756E+00 :EFG002: EFG = -4.39835 *10**21 V / m**2 V20 TOT/SRF= -3.80908 -0.01398 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19917 0.00000 0.00000 2.19917 0.00000 0.00000 0.00000 2.19917 0.00000 0.00000 2.19917 0.00000 0.00000 0.00000 -4.39835 0.00000 0.00000 -4.39835 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10556E+00 :EFG003: EFG = -0.03961 *10**21 V / m**2 V20 TOT/SRF= -0.03430 -0.01063 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.01981 0.00000 0.00000 0.01981 0.00000 0.00000 0.00000 0.01981 0.00000 0.00000 0.01981 0.00000 0.00000 0.00000 -0.03961 0.00000 0.00000 -0.03961 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51459E+00 :EFG004: EFG = 1.30588 *10**21 V / m**2 V20 TOT/SRF= 1.13093 -0.01523 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65294 0.00000 0.00000 -0.65294 0.00000 0.00000 0.00000 -0.65294 0.00000 0.00000 -0.65294 0.00000 0.00000 0.00000 1.30588 0.00000 0.00000 1.30588 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 798.064 0.000 0.000 798.064 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.652 0.000 0.000 -100.652 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4142995E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4142995E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3890372E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3890372E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312524E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312524E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105483E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105483E-01 :DEN : DENSITY INTEGRALS = -7306.493576 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51914 0.20520 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28790 -0.51914 -0.76876 v5,v5c,v5x -0.51964 0.20520 -0.72484 :VZERY:v0,v0c,v0x -0.71389 0.00000 -0.71389 v5,v5c,v5x -0.71389 0.00000 -0.71389 :VZERX:v0,v0c,v0x 0.14897 0.74867 -0.59970 v5,v5c,v5x 0.14897 0.74867 -0.59970 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4935 E(BOTTOM)= -3.531 E(TOP)= -3.456 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5965 E(BOTTOM)= -2.924 E(TOP)= -2.269 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4918631 -3.4918631 -3.4854746 -3.4854746 -3.4824644 :EIG00006: -3.4810526 -2.5411680 -2.5384231 -2.1098795 -2.1097158 :EIG00011: -2.1089144 -2.1089140 -2.1085571 -2.1085571 -2.1084786 :EIG00016: -2.1084786 -2.1070909 -2.1070771 -1.3817681 -1.3253797 :EIG00021: -1.1455363 -1.1455363 -1.1415526 -1.1412247 -1.1412247 :EIG00026: -1.1164722 -0.4274425 -0.3424126 -0.0391251 -0.0391251 :EIG00031: -0.0336303 0.0034913 0.0700615 0.0700615 0.1101542 :EIG00036: 0.1563903 0.1951974 0.1951974 0.2375728 0.2824051 :EIG00041: 0.2824051 0.3495085 0.3756386 0.3977499 0.4217352 :EIG00046: 0.4217352 0.4437563 0.4998576 0.6150304 0.6150304 :EIG00051: 0.6699260 0.6776473 0.7190179 0.7199085 0.7795880 :EIG00056: 0.7977733 0.8170162 0.8669562 0.8669562 0.8749621 :EIG00061: 0.8780299 0.8780299 0.9236554 0.9289922 1.0158492 :EIG00066: 1.0245746 1.0245746 1.1678805 1.2416828 1.2549716 :EIG00071: 1.2549716 1.2790933 1.4458812 1.4483731 1.4511649 :EIG00076: 1.4511649 1.4625041 1.4625041 1.5029120 1.5632091 :EIG00081: 1.6046210 1.6795226 1.7254228 1.7284325 1.7284325 :EIG00086: 1.7947462 1.8117763 1.8117763 1.8268496 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180844 0.226944 2.00000000 :BAN00039: 39 0.205885 0.283725 2.00000000 :BAN00040: 40 0.227029 0.284640 2.00000000 :BAN00041: 41 0.261723 0.316192 2.00000000 :BAN00042: 42 0.283852 0.352038 2.00000000 :BAN00043: 43 0.287699 0.387346 2.00000000 :BAN00044: 44 0.290884 0.397757 2.00000000 :BAN00045: 45 0.346801 0.422223 1.91131575 :BAN00046: 46 0.346801 0.422223 1.87419218 :BAN00047: 47 0.376616 0.508534 0.11829202 :BAN00048: 48 0.376815 0.522918 0.09618669 :BAN00049: 49 0.468479 0.615030 0.00000000 :BAN00050: 50 0.468479 0.615030 0.00000000 :BAN00051: 51 0.659082 0.741029 0.00000000 :BAN00052: 52 0.675998 0.760254 0.00000000 :BAN00053: 53 0.716504 0.785664 0.00000000 Energy to separate low and high energystates: -0.11200 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89838 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49503 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059546 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3937 6.4427 6.1879 0.0280 2.1282 4.3145 0.0000 1.3074 1.2598 1.1953 2.4255 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0904 -0.3911 6.0632 -3.4471 0.0733 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3033 0.1662 0.3795 0.1994 6.1146 0.3300 0.0219 0.2466 :VZZ001: EFG INSIDE SPHERE 1 = 1.179355 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788781 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591510.0138 0.0103 0.5471 1.0445 0.0000 2.0029 2.0048 2.0027 4.0034 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0836 -0.3477 0.0108 -0.5219 9.9573 -2.1086 0.0003 -2.3605 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0872 0.1772 1.5808 0.2034 0.0565 0.3119 0.0101 0.3278 :VZZ002: EFG INSIDE SPHERE 2 = -4.347826 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892867 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5349 5.6114 -1.1422 0.0056 -0.9330 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0963 0.0965 0.0800 0.1782 0.1360 0.0089 0.0652 :VZZ003: EFG INSIDE SPHERE 3 = -0.027049 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346685 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3601 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3411 0.0405 -1.1521 0.0117 -1.2815 0.0048 -1.3076 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1428 5.3196 0.0076 0.0096 0.1442 0.0019 0.1044 :VZZ004: EFG INSIDE SPHERE 4 = 1.326457 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.933164884 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3864139404 = 26.1898901527 sum_i Sigma_oo(i)*n(i)/2= 82.0193755678 *n/2= 81.9346402649 :EORB -0.668576996732 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.386184646 Ry :2S 001: 2S -59.311697405 Ry :2PP001: 2P* -51.013789619 Ry :2P 001: 2P -50.096376900 Ry :3S 001: 3S -5.979957793 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 621.520 0.000 0.000 -621.520 :1S 002: 1S -860.211896265 Ry :2S 002: 2S -108.345076215 Ry :2PP002: 2P* -96.701524134 Ry :2P 002: 2P -94.014253590 Ry :3S 002: 3S -13.102498662 Ry :3PP002: 3P* -9.191476049 Ry :3P 002: 3P -8.822439982 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.508 0.000 0.000 97.508 :1S 003: 1S -289.310515082 Ry :2S 003: 2S -29.514554856 Ry :2PP003: 2P* -23.843200814 Ry :2P 003: 2P -23.572165157 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777072566 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.980986 0.000000 14883.116170 14889.097155 :RTO002: 2 39.002106 0.000000 34991.542549 35030.544655 :RTO003: 3 61.133920 0.000000 6037.072203 6098.206123 :RTO004: 4 23.386752 0.000000 439.212978 462.599730 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8241717 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0586122 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879213 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928669 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466850 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8290524 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0576696 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7881391 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929372 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467280 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007227 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001974 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000558 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000342 :DIS : CHARGE DISTANCE ( 0.0007227 for atom 1 spin 1) 0.0002525 :BIG check (qbig,qrms,qtot) 0.241D-03 0.266D-03 0.253D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95641 DISTAN 0.0002183 :CHARG: CLM CHARGE TOTAL 4.31732 DISTAN 0.0003906 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.277D+01 :INFO : Number of Memory Steps 8 Skipping 93 :INFO : Reduction 0.9992 Expected 0.0098 Next 0.0042 All 0.9996 :INFO : Bounds 0.725D-01 0.200D+00 0.237D+02 0.725D-01 :DIRM : MEMORY 8/8 RESCALE 2.773 RED 0.999 PRED 0.010 NEXT 0.004 :INFO : DMIXM and Projections 0.725D-01 0.422D-02 :DIRP : |BROYD|= 0.567D-04 |PRATT|= 0.162D-03 ANGLE= 81.5 DEGREES :DIRB : |BROYD|= 0.147D-03 |PRATT|= 0.120D-02 ANGLE= 73.7 DEGREES MSEC1 MIXING SCHEME WITH 0.073 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8290616 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0576661 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7881386 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929360 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467284 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.894979 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 176.544 0.000 0.000 176.544 partial forces :FOR003: 3.ATOM 3.144 0.000 0.000 -3.144 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 176.544 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.144 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 176.544000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.144000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE577:577. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39216E+00 :EFG001: EFG = 0.95990 *10**21 V / m**2 V20 TOT/SRF= 0.83130 -0.02340 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.47995 0.00000 0.00000 -0.47995 0.00000 0.00000 0.00000 -0.47995 0.00000 0.00000 -0.47995 0.00000 0.00000 0.00000 0.95990 0.00000 0.00000 0.95990 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17756E+00 :EFG002: EFG = -4.39789 *10**21 V / m**2 V20 TOT/SRF= -3.80869 -0.01398 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19895 0.00000 0.00000 2.19895 0.00000 0.00000 0.00000 2.19895 0.00000 0.00000 2.19895 0.00000 0.00000 0.00000 -4.39789 0.00000 0.00000 -4.39789 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10556E+00 :EFG003: EFG = -0.03961 *10**21 V / m**2 V20 TOT/SRF= -0.03430 -0.01063 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.01981 0.00000 0.00000 0.01981 0.00000 0.00000 0.00000 0.01981 0.00000 0.00000 0.01981 0.00000 0.00000 0.00000 -0.03961 0.00000 0.00000 -0.03961 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51459E+00 :EFG004: EFG = 1.30588 *10**21 V / m**2 V20 TOT/SRF= 1.13093 -0.01523 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65294 0.00000 0.00000 -0.65294 0.00000 0.00000 0.00000 -0.65294 0.00000 0.00000 -0.65294 0.00000 0.00000 0.00000 1.30588 0.00000 0.00000 1.30588 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 798.186 0.000 0.000 798.186 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.619 0.000 0.000 -100.619 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4143518E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4143518E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3890278E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3890278E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312576E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312576E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105481E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105481E-01 :DEN : DENSITY INTEGRALS = -7306.493730 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51914 0.20520 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28790 -0.51914 -0.76876 v5,v5c,v5x -0.51964 0.20520 -0.72484 :VZERY:v0,v0c,v0x -0.71389 0.00000 -0.71389 v5,v5c,v5x -0.71389 0.00000 -0.71389 :VZERX:v0,v0c,v0x 0.14897 0.74867 -0.59970 v5,v5c,v5x 0.14897 0.74867 -0.59970 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4935 E(BOTTOM)= -3.531 E(TOP)= -3.456 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5965 E(BOTTOM)= -2.924 E(TOP)= -2.269 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4918625 -3.4918625 -3.4854740 -3.4854740 -3.4824631 :EIG00006: -3.4810513 -2.5411679 -2.5384230 -2.1098770 -2.1097133 :EIG00011: -2.1089120 -2.1089115 -2.1085548 -2.1085548 -2.1084763 :EIG00016: -2.1084763 -2.1070887 -2.1070749 -1.3817682 -1.3253799 :EIG00021: -1.1455363 -1.1455363 -1.1415524 -1.1412246 -1.1412246 :EIG00026: -1.1164721 -0.4274413 -0.3424115 -0.0391253 -0.0391253 :EIG00031: -0.0336304 0.0034910 0.0700613 0.0700613 0.1101552 :EIG00036: 0.1563910 0.1951985 0.1951985 0.2375737 0.2824062 :EIG00041: 0.2824062 0.3495099 0.3756397 0.3977507 0.4217363 :EIG00046: 0.4217363 0.4437570 0.4998582 0.6150315 0.6150315 :EIG00051: 0.6699264 0.6776474 0.7190183 0.7199087 0.7795881 :EIG00056: 0.7977735 0.8170164 0.8669566 0.8669566 0.8749626 :EIG00061: 0.8780302 0.8780302 0.9236554 0.9289931 1.0158499 :EIG00066: 1.0245754 1.0245754 1.1678806 1.2416836 1.2549722 :EIG00071: 1.2549722 1.2790932 1.4458823 1.4483742 1.4511656 :EIG00076: 1.4511656 1.4625046 1.4625046 1.5029121 1.5632095 :EIG00081: 1.6046211 1.6795227 1.7254227 1.7284330 1.7284330 :EIG00086: 1.7947460 1.8117770 1.8117770 1.8268503 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180845 0.226945 2.00000000 :BAN00039: 39 0.205886 0.283726 2.00000000 :BAN00040: 40 0.227030 0.284641 2.00000000 :BAN00041: 41 0.261724 0.316193 2.00000000 :BAN00042: 42 0.283853 0.352039 2.00000000 :BAN00043: 43 0.287700 0.387347 2.00000000 :BAN00044: 44 0.290884 0.397758 2.00000000 :BAN00045: 45 0.346802 0.422224 1.91131813 :BAN00046: 46 0.346802 0.422224 1.87419652 :BAN00047: 47 0.376618 0.508535 0.11829588 :BAN00048: 48 0.376816 0.522919 0.09618947 :BAN00049: 49 0.468480 0.615032 0.00000000 :BAN00050: 50 0.468480 0.615032 0.00000000 :BAN00051: 51 0.659082 0.741030 0.00000000 :BAN00052: 52 0.675998 0.760255 0.00000000 :BAN00053: 53 0.716504 0.785664 0.00000000 Energy to separate low and high energystates: -0.11200 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89838 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49503 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059544 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3937 6.4427 6.1879 0.0280 2.1282 4.3145 0.0000 1.3074 1.2598 1.1953 2.4255 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0904 -0.3911 6.0632 -3.4471 0.0733 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3033 0.1662 0.3795 0.1994 6.1146 0.3300 0.0219 0.2466 :VZZ001: EFG INSIDE SPHERE 1 = 1.179562 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788779 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591510.0138 0.0103 0.5471 1.0444 0.0000 2.0029 2.0048 2.0027 4.0034 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0836 -0.3477 0.0108 -0.5219 9.9573 -2.1086 0.0003 -2.3605 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0872 0.1772 1.5808 0.2034 0.0565 0.3119 0.0101 0.3278 :VZZ002: EFG INSIDE SPHERE 2 = -4.347876 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892868 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5349 5.6114 -1.1422 0.0056 -0.9330 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0963 0.0965 0.0800 0.1782 0.1360 0.0089 0.0652 :VZZ003: EFG INSIDE SPHERE 3 = -0.027055 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346685 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3601 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3411 0.0405 -1.1521 0.0117 -1.2815 0.0048 -1.3076 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1428 5.3196 0.0076 0.0096 0.1442 0.0019 0.1044 :VZZ004: EFG INSIDE SPHERE 4 = 1.326453 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.933079799 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3864139404 = 26.1898901527 sum_i Sigma_oo(i)*n(i)/2= 82.0193755678 *n/2= 81.9346402649 :EORB -0.668576996732 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.386190143 Ry :2S 001: 2S -59.311698693 Ry :2PP001: 2P* -51.013791440 Ry :2P 001: 2P -50.096378674 Ry :3S 001: 3S -5.979956901 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 621.607 0.000 0.000 -621.607 :1S 002: 1S -860.211893050 Ry :2S 002: 2S -108.345072747 Ry :2PP002: 2P* -96.701520672 Ry :2P 002: 2P -94.014250127 Ry :3S 002: 3S -13.102496251 Ry :3PP002: 3P* -9.191473655 Ry :3P 002: 3P -8.822437614 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.475 0.000 0.000 97.475 :1S 003: 1S -289.310514204 Ry :2S 003: 2S -29.514554424 Ry :2PP003: 2P* -23.843200319 Ry :2P 003: 2P -23.572164665 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777073441 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.980982 0.000000 14883.116062 14889.097043 :RTO002: 2 39.002085 0.000000 34991.542456 35030.544541 :RTO003: 3 61.133918 0.000000 6037.072184 6098.206102 :RTO004: 4 23.386753 0.000000 439.212980 462.599732 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8241772 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0586102 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879198 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928675 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466852 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8290616 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0576661 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7881386 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929360 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467284 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007213 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001980 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000537 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000346 :DIS : CHARGE DISTANCE ( 0.0007213 for atom 1 spin 1) 0.0002519 :BIG check (qbig,qrms,qtot) 0.240D-03 0.265D-03 0.252D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95643 DISTAN 0.0002176 :CHARG: CLM CHARGE TOTAL 4.31732 DISTAN 0.0003896 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.296D+01 :INFO : Number of Memory Steps 8 Skipping 94 :INFO : Reduction 0.9972 Expected 0.0042 Next 0.0043 All 0.9976 :INFO : Bounds 0.727D-01 0.200D+00 0.234D+02 0.727D-01 :DIRM : MEMORY 8/8 RESCALE 2.955 RED 0.997 PRED 0.004 NEXT 0.004 :INFO : DMIXM and Projections 0.727D-01 0.427D-02 :DIRP : |BROYD|= 0.147D-04 |PRATT|= 0.172D-03 ANGLE= 126.2 DEGREES :DIRB : |BROYD|= 0.518D-04 |PRATT|= 0.120D-02 ANGLE= 135.5 DEGREES MSEC1 MIXING SCHEME WITH 0.073 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8290630 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0576653 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7881389 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929362 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467281 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.894979 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 176.579 0.000 0.000 176.579 partial forces :FOR003: 3.ATOM 3.144 0.000 0.000 -3.144 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 176.579 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.144 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 176.579000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.144000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE578:578. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39216E+00 :EFG001: EFG = 0.95988 *10**21 V / m**2 V20 TOT/SRF= 0.83128 -0.02341 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.47994 0.00000 0.00000 -0.47994 0.00000 0.00000 0.00000 -0.47994 0.00000 0.00000 -0.47994 0.00000 0.00000 0.00000 0.95988 0.00000 0.00000 0.95988 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17756E+00 :EFG002: EFG = -4.39814 *10**21 V / m**2 V20 TOT/SRF= -3.80890 -0.01398 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19907 0.00000 0.00000 2.19907 0.00000 0.00000 0.00000 2.19907 0.00000 0.00000 2.19907 0.00000 0.00000 0.00000 -4.39814 0.00000 0.00000 -4.39814 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10556E+00 :EFG003: EFG = -0.03964 *10**21 V / m**2 V20 TOT/SRF= -0.03433 -0.01063 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.01982 0.00000 0.00000 0.01982 0.00000 0.00000 0.00000 0.01982 0.00000 0.00000 0.01982 0.00000 0.00000 0.00000 -0.03964 0.00000 0.00000 -0.03964 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51459E+00 :EFG004: EFG = 1.30590 *10**21 V / m**2 V20 TOT/SRF= 1.13094 -0.01523 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65295 0.00000 0.00000 -0.65295 0.00000 0.00000 0.00000 -0.65295 0.00000 0.00000 -0.65295 0.00000 0.00000 0.00000 1.30590 0.00000 0.00000 1.30590 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 798.196 0.000 0.000 798.196 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.636 0.000 0.000 -100.636 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4143421E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4143421E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3890219E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3890219E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312581E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312581E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105477E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105477E-01 :DEN : DENSITY INTEGRALS = -7306.493798 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51914 0.20520 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28790 -0.51914 -0.76876 v5,v5c,v5x -0.51964 0.20520 -0.72484 :VZERY:v0,v0c,v0x -0.71389 0.00000 -0.71389 v5,v5c,v5x -0.71389 0.00000 -0.71389 :VZERX:v0,v0c,v0x 0.14897 0.74867 -0.59970 v5,v5c,v5x 0.14897 0.74867 -0.59970 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4935 E(BOTTOM)= -3.531 E(TOP)= -3.456 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5965 E(BOTTOM)= -2.924 E(TOP)= -2.269 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4918634 -3.4918634 -3.4854749 -3.4854749 -3.4824631 :EIG00006: -3.4810512 -2.5411673 -2.5384224 -2.1098766 -2.1097129 :EIG00011: -2.1089116 -2.1089111 -2.1085544 -2.1085544 -2.1084759 :EIG00016: -2.1084759 -2.1070882 -2.1070745 -1.3817681 -1.3253798 :EIG00021: -1.1455357 -1.1455357 -1.1415518 -1.1412240 -1.1412240 :EIG00026: -1.1164716 -0.4274417 -0.3424117 -0.0391252 -0.0391252 :EIG00031: -0.0336304 0.0034911 0.0700614 0.0700614 0.1101549 :EIG00036: 0.1563904 0.1951981 0.1951981 0.2375726 0.2824058 :EIG00041: 0.2824058 0.3495096 0.3756396 0.3977496 0.4217359 :EIG00046: 0.4217359 0.4437560 0.4998581 0.6150314 0.6150314 :EIG00051: 0.6699264 0.6776477 0.7190179 0.7199089 0.7795886 :EIG00056: 0.7977739 0.8170169 0.8669568 0.8669568 0.8749628 :EIG00061: 0.8780306 0.8780306 0.9236555 0.9289930 1.0158500 :EIG00066: 1.0245752 1.0245752 1.1678806 1.2416835 1.2549722 :EIG00071: 1.2549722 1.2790934 1.4458820 1.4483741 1.4511654 :EIG00076: 1.4511654 1.4625046 1.4625046 1.5029123 1.5632093 :EIG00081: 1.6046212 1.6795230 1.7254226 1.7284330 1.7284330 :EIG00086: 1.7947465 1.8117769 1.8117769 1.8268501 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180845 0.226944 2.00000000 :BAN00039: 39 0.205885 0.283726 2.00000000 :BAN00040: 40 0.227029 0.284641 2.00000000 :BAN00041: 41 0.261723 0.316192 2.00000000 :BAN00042: 42 0.283852 0.352039 2.00000000 :BAN00043: 43 0.287699 0.387347 2.00000000 :BAN00044: 44 0.290884 0.397757 2.00000000 :BAN00045: 45 0.346801 0.422224 1.91131753 :BAN00046: 46 0.346801 0.422224 1.87419720 :BAN00047: 47 0.376617 0.508535 0.11829546 :BAN00048: 48 0.376816 0.522919 0.09618981 :BAN00049: 49 0.468480 0.615031 0.00000000 :BAN00050: 50 0.468480 0.615031 0.00000000 :BAN00051: 51 0.659083 0.741030 0.00000000 :BAN00052: 52 0.675998 0.760255 0.00000000 :BAN00053: 53 0.716504 0.785664 0.00000000 Energy to separate low and high energystates: -0.11200 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89838 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49503 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059547 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3937 6.4427 6.1879 0.0280 2.1282 4.3145 0.0000 1.3074 1.2598 1.1953 2.4255 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0904 -0.3911 6.0632 -3.4471 0.0733 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3033 0.1662 0.3795 0.1994 6.1146 0.3300 0.0219 0.2466 :VZZ001: EFG INSIDE SPHERE 1 = 1.179838 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788779 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591510.0138 0.0103 0.5471 1.0444 0.0000 2.0029 2.0048 2.0027 4.0034 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0836 -0.3477 0.0108 -0.5219 9.9573 -2.1086 0.0003 -2.3605 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0872 0.1772 1.5808 0.2034 0.0565 0.3119 0.0101 0.3278 :VZZ002: EFG INSIDE SPHERE 2 = -4.347862 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892867 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5349 5.6114 -1.1422 0.0056 -0.9330 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0963 0.0965 0.0800 0.1782 0.1360 0.0089 0.0652 :VZZ003: EFG INSIDE SPHERE 3 = -0.027057 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346686 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3601 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3411 0.0405 -1.1521 0.0117 -1.2815 0.0048 -1.3076 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1428 5.3196 0.0076 0.0096 0.1442 0.0019 0.1044 :VZZ004: EFG INSIDE SPHERE 4 = 1.326457 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.933081591 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3864139404 = 26.1898901527 sum_i Sigma_oo(i)*n(i)/2= 82.0193755678 *n/2= 81.9346402649 :EORB -0.668576996732 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.386188672 Ry :2S 001: 2S -59.311698203 Ry :2PP001: 2P* -51.013790815 Ry :2P 001: 2P -50.096378061 Ry :3S 001: 3S -5.979957502 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 621.608 0.000 0.000 -621.608 :1S 002: 1S -860.211891332 Ry :2S 002: 2S -108.345071373 Ry :2PP002: 2P* -96.701519230 Ry :2P 002: 2P -94.014248695 Ry :3S 002: 3S -13.102495792 Ry :3PP002: 3P* -9.191473202 Ry :3P 002: 3P -8.822437177 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.489 0.000 0.000 97.489 :1S 003: 1S -289.310512792 Ry :2S 003: 2S -29.514553441 Ry :2PP003: 2P* -23.843199288 Ry :2P 003: 2P -23.572163637 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777074093 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.980985 0.000000 14883.116024 14889.097009 :RTO002: 2 39.002086 0.000000 34991.542404 35030.544490 :RTO003: 3 61.133913 0.000000 6037.072176 6098.206090 :RTO004: 4 23.386755 0.000000 439.212981 462.599736 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8241725 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0586137 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879189 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928668 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466856 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8290630 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0576653 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7881389 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929362 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467281 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007244 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001988 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000542 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000336 :DIS : CHARGE DISTANCE ( 0.0007244 for atom 1 spin 1) 0.0002528 :BIG check (qbig,qrms,qtot) 0.241D-03 0.267D-03 0.253D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95643 DISTAN 0.0002185 :CHARG: CLM CHARGE TOTAL 4.31732 DISTAN 0.0003910 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.321D+01 :INFO : Number of Memory Steps 8 Skipping 95 :INFO : Reduction 1.0040 Expected 0.0043 Next 0.0043 All 1.0035 :INFO : Bounds 0.724D-01 0.200D+00 0.235D+02 0.724D-01 :DIRM : MEMORY 8/8 RESCALE 3.213 RED 1.004 PRED 0.004 NEXT 0.004 :INFO : DMIXM and Projections 0.724D-01 0.426D-02 :DIRP : |BROYD|= 0.248D-04 |PRATT|= 0.188D-03 ANGLE= 57.7 DEGREES :DIRB : |BROYD|= 0.579D-04 |PRATT|= 0.120D-02 ANGLE= 52.2 DEGREES MSEC1 MIXING SCHEME WITH 0.072 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8290644 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0576658 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7881367 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929366 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467286 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.894980 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 176.588 0.000 0.000 176.588 partial forces :FOR003: 3.ATOM 3.147 0.000 0.000 -3.147 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 176.588 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.147 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 176.588000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.147000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE579:579. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39216E+00 :EFG001: EFG = 0.95988 *10**21 V / m**2 V20 TOT/SRF= 0.83128 -0.02340 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.47994 0.00000 0.00000 -0.47994 0.00000 0.00000 0.00000 -0.47994 0.00000 0.00000 -0.47994 0.00000 0.00000 0.00000 0.95988 0.00000 0.00000 0.95988 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17756E+00 :EFG002: EFG = -4.39789 *10**21 V / m**2 V20 TOT/SRF= -3.80868 -0.01398 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19894 0.00000 0.00000 2.19894 0.00000 0.00000 0.00000 2.19894 0.00000 0.00000 2.19894 0.00000 0.00000 0.00000 -4.39789 0.00000 0.00000 -4.39789 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10556E+00 :EFG003: EFG = -0.03960 *10**21 V / m**2 V20 TOT/SRF= -0.03429 -0.01063 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.01980 0.00000 0.00000 0.01980 0.00000 0.00000 0.00000 0.01980 0.00000 0.00000 0.01980 0.00000 0.00000 0.00000 -0.03960 0.00000 0.00000 -0.03960 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51459E+00 :EFG004: EFG = 1.30587 *10**21 V / m**2 V20 TOT/SRF= 1.13091 -0.01523 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65293 0.00000 0.00000 -0.65293 0.00000 0.00000 0.00000 -0.65293 0.00000 0.00000 -0.65293 0.00000 0.00000 0.00000 1.30587 0.00000 0.00000 1.30587 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 798.196 0.000 0.000 798.196 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.663 0.000 0.000 -100.663 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4143585E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4143585E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3890285E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3890285E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312581E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312581E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105480E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105480E-01 :DEN : DENSITY INTEGRALS = -7306.493723 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51914 0.20520 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28790 -0.51914 -0.76876 v5,v5c,v5x -0.51964 0.20520 -0.72484 :VZERY:v0,v0c,v0x -0.71389 0.00000 -0.71389 v5,v5c,v5x -0.71389 0.00000 -0.71389 :VZERX:v0,v0c,v0x 0.14897 0.74867 -0.59970 v5,v5c,v5x 0.14897 0.74867 -0.59970 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4935 E(BOTTOM)= -3.531 E(TOP)= -3.456 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5965 E(BOTTOM)= -2.924 E(TOP)= -2.269 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4918627 -3.4918627 -3.4854742 -3.4854742 -3.4824637 :EIG00006: -3.4810518 -2.5411668 -2.5384219 -2.1098786 -2.1097150 :EIG00011: -2.1089136 -2.1089131 -2.1085564 -2.1085564 -2.1084779 :EIG00016: -2.1084779 -2.1070903 -2.1070765 -1.3817674 -1.3253791 :EIG00021: -1.1455353 -1.1455353 -1.1415514 -1.1412236 -1.1412236 :EIG00026: -1.1164710 -0.4274421 -0.3424123 -0.0391245 -0.0391245 :EIG00031: -0.0336299 0.0034917 0.0700621 0.0700621 0.1101548 :EIG00036: 0.1563908 0.1951979 0.1951979 0.2375734 0.2824055 :EIG00041: 0.2824055 0.3495093 0.3756392 0.3977505 0.4217359 :EIG00046: 0.4217359 0.4437568 0.4998580 0.6150310 0.6150310 :EIG00051: 0.6699263 0.6776475 0.7190182 0.7199087 0.7795888 :EIG00056: 0.7977741 0.8170171 0.8669571 0.8669571 0.8749627 :EIG00061: 0.8780308 0.8780308 0.9236557 0.9289930 1.0158500 :EIG00066: 1.0245752 1.0245752 1.1678807 1.2416831 1.2549721 :EIG00071: 1.2549721 1.2790937 1.4458819 1.4483737 1.4511655 :EIG00076: 1.4511655 1.4625046 1.4625046 1.5029121 1.5632094 :EIG00081: 1.6046214 1.6795226 1.7254228 1.7284330 1.7284330 :EIG00086: 1.7947469 1.8117768 1.8117768 1.8268501 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180845 0.226944 2.00000000 :BAN00039: 39 0.205885 0.283726 2.00000000 :BAN00040: 40 0.227029 0.284641 2.00000000 :BAN00041: 41 0.261724 0.316192 2.00000000 :BAN00042: 42 0.283852 0.352039 2.00000000 :BAN00043: 43 0.287699 0.387346 2.00000000 :BAN00044: 44 0.290884 0.397758 2.00000000 :BAN00045: 45 0.346801 0.422224 1.91131836 :BAN00046: 46 0.346801 0.422224 1.87419631 :BAN00047: 47 0.376617 0.508535 0.11829606 :BAN00048: 48 0.376816 0.522918 0.09618927 :BAN00049: 49 0.468480 0.615031 0.00000000 :BAN00050: 50 0.468480 0.615031 0.00000000 :BAN00051: 51 0.659082 0.741030 0.00000000 :BAN00052: 52 0.675998 0.760255 0.00000000 :BAN00053: 53 0.716504 0.785665 0.00000000 Energy to separate low and high energystates: -0.11200 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89838 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49503 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059543 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3937 6.4427 6.1879 0.0280 2.1282 4.3145 0.0000 1.3074 1.2598 1.1953 2.4255 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0904 -0.3911 6.0632 -3.4471 0.0733 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3033 0.1662 0.3795 0.1994 6.1146 0.3300 0.0219 0.2466 :VZZ001: EFG INSIDE SPHERE 1 = 1.179449 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788782 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591510.0138 0.0103 0.5471 1.0445 0.0000 2.0029 2.0048 2.0027 4.0034 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0836 -0.3477 0.0108 -0.5219 9.9573 -2.1086 0.0003 -2.3605 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0872 0.1772 1.5808 0.2034 0.0565 0.3119 0.0101 0.3278 :VZZ002: EFG INSIDE SPHERE 2 = -4.347878 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892867 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5349 5.6114 -1.1422 0.0056 -0.9330 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0963 0.0965 0.0800 0.1782 0.1360 0.0089 0.0652 :VZZ003: EFG INSIDE SPHERE 3 = -0.027061 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346685 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3601 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3411 0.0405 -1.1521 0.0117 -1.2815 0.0048 -1.3076 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1428 5.3196 0.0076 0.0096 0.1442 0.0019 0.1044 :VZZ004: EFG INSIDE SPHERE 4 = 1.326467 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.933102085 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3864139404 = 26.1898901527 sum_i Sigma_oo(i)*n(i)/2= 82.0193755678 *n/2= 81.9346402649 :EORB -0.668576996732 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.386187410 Ry :2S 001: 2S -59.311697468 Ry :2PP001: 2P* -51.013790016 Ry :2P 001: 2P -50.096377267 Ry :3S 001: 3S -5.979957229 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 621.614 0.000 0.000 -621.614 :1S 002: 1S -860.211894696 Ry :2S 002: 2S -108.345074338 Ry :2PP002: 2P* -96.701522263 Ry :2P 002: 2P -94.014251718 Ry :3S 002: 3S -13.102497924 Ry :3PP002: 3P* -9.191475321 Ry :3P 002: 3P -8.822439280 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.505 0.000 0.000 97.505 :1S 003: 1S -289.310511639 Ry :2S 003: 2S -29.514552597 Ry :2PP003: 2P* -23.843198409 Ry :2P 003: 2P -23.572162760 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777073073 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.980981 0.000000 14883.116004 14889.096985 :RTO002: 2 39.002107 0.000000 34991.542447 35030.544554 :RTO003: 3 61.133910 0.000000 6037.072173 6098.206083 :RTO004: 4 23.386753 0.000000 439.212981 462.599734 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8241758 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0586098 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879219 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928667 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466850 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8290644 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0576658 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7881367 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929366 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467286 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007220 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001947 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000544 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000346 :DIS : CHARGE DISTANCE ( 0.0007220 for atom 1 spin 1) 0.0002514 :BIG check (qbig,qrms,qtot) 0.241D-03 0.265D-03 0.251D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95643 DISTAN 0.0002172 :CHARG: CLM CHARGE TOTAL 4.31732 DISTAN 0.0003895 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.350D+01 :INFO : Number of Memory Steps 8 Skipping 96 :INFO : Reduction 0.9949 Expected 0.0043 Next 0.0036 All 0.9961 :INFO : Bounds 0.727D-01 0.200D+00 0.279D+02 0.727D-01 :DIRM : MEMORY 8/8 RESCALE 3.495 RED 0.995 PRED 0.004 NEXT 0.004 :INFO : DMIXM and Projections 0.727D-01 0.358D-02 :DIRP : |BROYD|= 0.198D-04 |PRATT|= 0.203D-03 ANGLE= 118.1 DEGREES :DIRB : |BROYD|= 0.349D-04 |PRATT|= 0.120D-02 ANGLE= 111.5 DEGREES MSEC1 MIXING SCHEME WITH 0.073 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8290655 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0576650 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7881376 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929362 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467285 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.894980 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 176.582 0.000 0.000 176.582 partial forces :FOR003: 3.ATOM 3.158 0.000 0.000 -3.158 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 176.582 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.158 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 176.582000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.158000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE580:580. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39216E+00 :EFG001: EFG = 0.96002 *10**21 V / m**2 V20 TOT/SRF= 0.83140 -0.02340 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48001 0.00000 0.00000 -0.48001 0.00000 0.00000 0.00000 -0.48001 0.00000 0.00000 -0.48001 0.00000 0.00000 0.00000 0.96002 0.00000 0.00000 0.96002 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17756E+00 :EFG002: EFG = -4.39806 *10**21 V / m**2 V20 TOT/SRF= -3.80883 -0.01398 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19903 0.00000 0.00000 2.19903 0.00000 0.00000 0.00000 2.19903 0.00000 0.00000 2.19903 0.00000 0.00000 0.00000 -4.39806 0.00000 0.00000 -4.39806 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10556E+00 :EFG003: EFG = -0.03963 *10**21 V / m**2 V20 TOT/SRF= -0.03432 -0.01063 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.01982 0.00000 0.00000 0.01982 0.00000 0.00000 0.00000 0.01982 0.00000 0.00000 0.01982 0.00000 0.00000 0.00000 -0.03963 0.00000 0.00000 -0.03963 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51459E+00 :EFG004: EFG = 1.30590 *10**21 V / m**2 V20 TOT/SRF= 1.13094 -0.01523 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65295 0.00000 0.00000 -0.65295 0.00000 0.00000 0.00000 -0.65295 0.00000 0.00000 -0.65295 0.00000 0.00000 0.00000 1.30590 0.00000 0.00000 1.30590 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 798.194 0.000 0.000 798.194 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.651 0.000 0.000 -100.651 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4143492E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4143492E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3890220E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3890220E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312587E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312587E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105477E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105477E-01 :DEN : DENSITY INTEGRALS = -7306.493730 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51914 0.20520 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28790 -0.51914 -0.76876 v5,v5c,v5x -0.51964 0.20520 -0.72484 :VZERY:v0,v0c,v0x -0.71389 0.00000 -0.71389 v5,v5c,v5x -0.71389 0.00000 -0.71389 :VZERX:v0,v0c,v0x 0.14897 0.74867 -0.59970 v5,v5c,v5x 0.14897 0.74867 -0.59970 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4935 E(BOTTOM)= -3.531 E(TOP)= -3.456 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5965 E(BOTTOM)= -2.924 E(TOP)= -2.269 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4918628 -3.4918628 -3.4854743 -3.4854743 -3.4824635 :EIG00006: -3.4810517 -2.5411671 -2.5384222 -2.1098781 -2.1097144 :EIG00011: -2.1089130 -2.1089126 -2.1085558 -2.1085558 -2.1084774 :EIG00016: -2.1084774 -2.1070897 -2.1070759 -1.3817676 -1.3253793 :EIG00021: -1.1455356 -1.1455356 -1.1415516 -1.1412239 -1.1412239 :EIG00026: -1.1164713 -0.4274418 -0.3424120 -0.0391247 -0.0391247 :EIG00031: -0.0336300 0.0034916 0.0700619 0.0700619 0.1101549 :EIG00036: 0.1563908 0.1951981 0.1951981 0.2375734 0.2824058 :EIG00041: 0.2824058 0.3495095 0.3756394 0.3977504 0.4217360 :EIG00046: 0.4217360 0.4437567 0.4998580 0.6150312 0.6150312 :EIG00051: 0.6699263 0.6776476 0.7190181 0.7199088 0.7795887 :EIG00056: 0.7977739 0.8170169 0.8669570 0.8669570 0.8749627 :EIG00061: 0.8780307 0.8780307 0.9236556 0.9289931 1.0158500 :EIG00066: 1.0245753 1.0245753 1.1678807 1.2416833 1.2549722 :EIG00071: 1.2549722 1.2790934 1.4458821 1.4483740 1.4511656 :EIG00076: 1.4511656 1.4625046 1.4625046 1.5029123 1.5632094 :EIG00081: 1.6046214 1.6795228 1.7254227 1.7284330 1.7284330 :EIG00086: 1.7947467 1.8117769 1.8117769 1.8268501 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180845 0.226944 2.00000000 :BAN00039: 39 0.205885 0.283726 2.00000000 :BAN00040: 40 0.227030 0.284641 2.00000000 :BAN00041: 41 0.261724 0.316192 2.00000000 :BAN00042: 42 0.283852 0.352039 2.00000000 :BAN00043: 43 0.287699 0.387346 2.00000000 :BAN00044: 44 0.290884 0.397758 2.00000000 :BAN00045: 45 0.346801 0.422224 1.91131820 :BAN00046: 46 0.346801 0.422224 1.87419650 :BAN00047: 47 0.376617 0.508535 0.11829595 :BAN00048: 48 0.376816 0.522919 0.09618935 :BAN00049: 49 0.468480 0.615031 0.00000000 :BAN00050: 50 0.468480 0.615031 0.00000000 :BAN00051: 51 0.659083 0.741030 0.00000000 :BAN00052: 52 0.675998 0.760255 0.00000000 :BAN00053: 53 0.716504 0.785665 0.00000000 Energy to separate low and high energystates: -0.11200 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89838 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49503 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059547 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3937 6.4427 6.1879 0.0280 2.1282 4.3145 0.0000 1.3074 1.2598 1.1953 2.4255 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0904 -0.3911 6.0632 -3.4471 0.0733 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3033 0.1662 0.3795 0.1994 6.1146 0.3300 0.0219 0.2466 :VZZ001: EFG INSIDE SPHERE 1 = 1.179523 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788781 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591510.0138 0.0103 0.5471 1.0445 0.0000 2.0029 2.0048 2.0027 4.0034 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0836 -0.3477 0.0108 -0.5219 9.9573 -2.1086 0.0003 -2.3605 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0872 0.1772 1.5808 0.2034 0.0565 0.3119 0.0101 0.3278 :VZZ002: EFG INSIDE SPHERE 2 = -4.347882 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892867 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5349 5.6114 -1.1422 0.0056 -0.9330 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0963 0.0965 0.0800 0.1782 0.1360 0.0089 0.0652 :VZZ003: EFG INSIDE SPHERE 3 = -0.027064 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346685 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3601 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3411 0.0405 -1.1521 0.0117 -1.2815 0.0048 -1.3076 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1428 5.3196 0.0076 0.0096 0.1442 0.0019 0.1044 :VZZ004: EFG INSIDE SPHERE 4 = 1.326462 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999997 :SUM : SUM OF EIGENVALUES = -107.933092084 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3864139404 = 26.1898901527 sum_i Sigma_oo(i)*n(i)/2= 82.0193755678 *n/2= 81.9346402649 :EORB -0.668576996732 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.386188495 Ry :2S 001: 2S -59.311698000 Ry :2PP001: 2P* -51.013790617 Ry :2P 001: 2P -50.096377863 Ry :3S 001: 3S -5.979957268 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 621.609 0.000 0.000 -621.609 :1S 002: 1S -860.211894152 Ry :2S 002: 2S -108.345073791 Ry :2PP002: 2P* -96.701521719 Ry :2P 002: 2P -94.014251174 Ry :3S 002: 3S -13.102497341 Ry :3PP002: 3P* -9.191474740 Ry :3P 002: 3P -8.822438698 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.498 0.000 0.000 97.498 :1S 003: 1S -289.310511990 Ry :2S 003: 2S -29.514552957 Ry :2PP003: 2P* -23.843198768 Ry :2P 003: 2P -23.572163119 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777073064 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.980981 0.000000 14883.115999 14889.096980 :RTO002: 2 39.002100 0.000000 34991.542423 35030.544523 :RTO003: 3 61.133912 0.000000 6037.072170 6098.206083 :RTO004: 4 23.386753 0.000000 439.212980 462.599733 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8241756 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0586132 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879211 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928669 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466850 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99635 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8290655 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0576650 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7881376 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929362 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467285 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007247 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001961 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000539 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000347 :DIS : CHARGE DISTANCE ( 0.0007247 for atom 1 spin 1) 0.0002524 :BIG check (qbig,qrms,qtot) 0.242D-03 0.266D-03 0.252D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95644 DISTAN 0.0002179 :CHARG: CLM CHARGE TOTAL 4.31732 DISTAN 0.0003902 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.356D+01 :INFO : Number of Memory Steps 8 Skipping 97 :INFO : Reduction 1.0026 Expected 0.0036 Next 0.0050 All 1.0018 :INFO : Bounds 0.726D-01 0.200D+00 0.200D+02 0.726D-01 :DIRM : MEMORY 8/8 RESCALE 3.556 RED 1.003 PRED 0.004 NEXT 0.005 :INFO : DMIXM and Projections 0.726D-01 0.501D-02 :DIRP : |BROYD|= 0.132D-04 |PRATT|= 0.207D-03 ANGLE= 81.0 DEGREES :DIRB : |BROYD|= 0.328D-04 |PRATT|= 0.121D-02 ANGLE= 83.3 DEGREES MSEC1 MIXING SCHEME WITH 0.073 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8290573 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0576673 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7881392 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929362 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467287 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.894978 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 176.585 0.000 0.000 176.585 partial forces :FOR003: 3.ATOM 3.153 0.000 0.000 -3.153 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 176.585 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.153 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 176.585000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.153000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE581:581. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39216E+00 :EFG001: EFG = 0.96013 *10**21 V / m**2 V20 TOT/SRF= 0.83150 -0.02340 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48007 0.00000 0.00000 -0.48007 0.00000 0.00000 0.00000 -0.48007 0.00000 0.00000 -0.48007 0.00000 0.00000 0.00000 0.96013 0.00000 0.00000 0.96013 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17756E+00 :EFG002: EFG = -4.39798 *10**21 V / m**2 V20 TOT/SRF= -3.80876 -0.01398 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19899 0.00000 0.00000 2.19899 0.00000 0.00000 0.00000 2.19899 0.00000 0.00000 2.19899 0.00000 0.00000 0.00000 -4.39798 0.00000 0.00000 -4.39798 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10556E+00 :EFG003: EFG = -0.03966 *10**21 V / m**2 V20 TOT/SRF= -0.03435 -0.01063 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.01983 0.00000 0.00000 0.01983 0.00000 0.00000 0.00000 0.01983 0.00000 0.00000 0.01983 0.00000 0.00000 0.00000 -0.03966 0.00000 0.00000 -0.03966 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51459E+00 :EFG004: EFG = 1.30589 *10**21 V / m**2 V20 TOT/SRF= 1.13093 -0.01523 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65294 0.00000 0.00000 -0.65294 0.00000 0.00000 0.00000 -0.65294 0.00000 0.00000 -0.65294 0.00000 0.00000 0.00000 1.30589 0.00000 0.00000 1.30589 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 798.188 0.000 0.000 798.188 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.625 0.000 0.000 -100.625 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4143490E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4143490E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3890254E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3890254E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312578E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312578E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105477E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105477E-01 :DEN : DENSITY INTEGRALS = -7306.493797 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51914 0.20520 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28790 -0.51914 -0.76876 v5,v5c,v5x -0.51964 0.20520 -0.72484 :VZERY:v0,v0c,v0x -0.71389 0.00000 -0.71389 v5,v5c,v5x -0.71389 0.00000 -0.71389 :VZERX:v0,v0c,v0x 0.14897 0.74867 -0.59970 v5,v5c,v5x 0.14897 0.74867 -0.59970 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4935 E(BOTTOM)= -3.531 E(TOP)= -3.456 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5965 E(BOTTOM)= -2.924 E(TOP)= -2.269 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4918612 -3.4918612 -3.4854727 -3.4854727 -3.4824617 :EIG00006: -3.4810498 -2.5411676 -2.5384227 -2.1098777 -2.1097141 :EIG00011: -2.1089127 -2.1089123 -2.1085554 -2.1085554 -2.1084770 :EIG00016: -2.1084770 -2.1070893 -2.1070756 -1.3817676 -1.3253792 :EIG00021: -1.1455360 -1.1455360 -1.1415522 -1.1412243 -1.1412243 :EIG00026: -1.1164718 -0.4274419 -0.3424119 -0.0391246 -0.0391246 :EIG00031: -0.0336299 0.0034917 0.0700620 0.0700620 0.1101551 :EIG00036: 0.1563911 0.1951987 0.1951987 0.2375742 0.2824062 :EIG00041: 0.2824062 0.3495106 0.3756404 0.3977516 0.4217367 :EIG00046: 0.4217367 0.4437580 0.4998582 0.6150317 0.6150317 :EIG00051: 0.6699261 0.6776476 0.7190184 0.7199087 0.7795884 :EIG00056: 0.7977737 0.8170166 0.8669567 0.8669567 0.8749627 :EIG00061: 0.8780304 0.8780304 0.9236556 0.9289931 1.0158498 :EIG00066: 1.0245752 1.0245752 1.1678807 1.2416835 1.2549722 :EIG00071: 1.2549722 1.2790933 1.4458821 1.4483737 1.4511654 :EIG00076: 1.4511654 1.4625046 1.4625046 1.5029122 1.5632093 :EIG00081: 1.6046211 1.6795228 1.7254224 1.7284328 1.7284328 :EIG00086: 1.7947467 1.8117768 1.8117768 1.8268499 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180845 0.226944 2.00000000 :BAN00039: 39 0.205886 0.283726 2.00000000 :BAN00040: 40 0.227030 0.284642 2.00000000 :BAN00041: 41 0.261725 0.316193 2.00000000 :BAN00042: 42 0.283853 0.352040 2.00000000 :BAN00043: 43 0.287700 0.387347 2.00000000 :BAN00044: 44 0.290884 0.397759 2.00000000 :BAN00045: 45 0.346803 0.422225 1.91131840 :BAN00046: 46 0.346803 0.422225 1.87419575 :BAN00047: 47 0.376619 0.508536 0.11829562 :BAN00048: 48 0.376817 0.522919 0.09619024 :BAN00049: 49 0.468481 0.615032 0.00000000 :BAN00050: 50 0.468481 0.615032 0.00000000 :BAN00051: 51 0.659082 0.741030 0.00000000 :BAN00052: 52 0.675998 0.760255 0.00000000 :BAN00053: 53 0.716504 0.785664 0.00000000 Energy to separate low and high energystates: -0.11200 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89838 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49503 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059535 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3937 6.4427 6.1879 0.0280 2.1282 4.3145 0.0000 1.3074 1.2598 1.1953 2.4255 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0904 -0.3911 6.0632 -3.4471 0.0733 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3033 0.1662 0.3795 0.1994 6.1146 0.3300 0.0219 0.2466 :VZZ001: EFG INSIDE SPHERE 1 = 1.179624 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788782 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591510.0138 0.0103 0.5471 1.0445 0.0000 2.0029 2.0048 2.0027 4.0034 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0836 -0.3477 0.0108 -0.5219 9.9573 -2.1086 0.0003 -2.3605 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0872 0.1772 1.5808 0.2034 0.0565 0.3119 0.0101 0.3278 :VZZ002: EFG INSIDE SPHERE 2 = -4.347888 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892868 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5349 5.6114 -1.1422 0.0056 -0.9330 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0963 0.0965 0.0800 0.1782 0.1360 0.0089 0.0652 :VZZ003: EFG INSIDE SPHERE 3 = -0.027059 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346685 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3601 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3411 0.0405 -1.1521 0.0117 -1.2815 0.0048 -1.3076 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1428 5.3196 0.0076 0.0096 0.1442 0.0019 0.1044 :VZZ004: EFG INSIDE SPHERE 4 = 1.326458 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.933057265 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3864139404 = 26.1898901527 sum_i Sigma_oo(i)*n(i)/2= 82.0193755678 *n/2= 81.9346402649 :EORB -0.668576996732 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.386186101 Ry :2S 001: 2S -59.311695494 Ry :2PP001: 2P* -51.013788117 Ry :2P 001: 2P -50.096375362 Ry :3S 001: 3S -5.979955476 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 621.604 0.000 0.000 -621.604 :1S 002: 1S -860.211894338 Ry :2S 002: 2S -108.345073924 Ry :2PP002: 2P* -96.701521877 Ry :2P 002: 2P -94.014251329 Ry :3S 002: 3S -13.102496964 Ry :3PP002: 3P* -9.191474365 Ry :3P 002: 3P -8.822438317 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.478 0.000 0.000 97.478 :1S 003: 1S -289.310514107 Ry :2S 003: 2S -29.514554140 Ry :2PP003: 2P* -23.843200053 Ry :2P 003: 2P -23.572164398 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777072795 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.980984 0.000000 14883.116029 14889.097013 :RTO002: 2 39.002092 0.000000 34991.542456 35030.544548 :RTO003: 3 61.133918 0.000000 6037.072187 6098.206104 :RTO004: 4 23.386753 0.000000 439.212980 462.599732 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8241885 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0586013 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879227 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928679 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466850 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8290573 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0576673 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7881392 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929362 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467287 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007115 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001959 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000535 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000348 :DIS : CHARGE DISTANCE ( 0.0007115 for atom 1 spin 1) 0.0002489 :BIG check (qbig,qrms,qtot) 0.237D-03 0.262D-03 0.249D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95643 DISTAN 0.0002178 :CHARG: CLM CHARGE TOTAL 4.31732 DISTAN 0.0003889 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.381D+01 :INFO : Number of Memory Steps 8 Skipping 98 :INFO : Reduction 0.9981 Expected 0.0050 Next 0.0037 All 0.9968 :INFO : Bounds 0.728D-01 0.200D+00 0.268D+02 0.728D-01 :DIRM : MEMORY 8/8 RESCALE 3.812 RED 0.998 PRED 0.005 NEXT 0.004 :INFO : DMIXM and Projections 0.728D-01 0.372D-02 :DIRP : |BROYD|= 0.100D-04 |PRATT|= 0.223D-03 ANGLE= 76.7 DEGREES :DIRB : |BROYD|= 0.241D-04 |PRATT|= 0.121D-02 ANGLE= 81.1 DEGREES MSEC1 MIXING SCHEME WITH 0.073 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8290626 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0576661 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7881375 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929365 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467286 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.894978 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 176.584 0.000 0.000 176.584 partial forces :FOR003: 3.ATOM 3.147 0.000 0.000 -3.147 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 176.584 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.147 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 176.584000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.147000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE582:582. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39216E+00 :EFG001: EFG = 0.96005 *10**21 V / m**2 V20 TOT/SRF= 0.83143 -0.02340 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48003 0.00000 0.00000 -0.48003 0.00000 0.00000 0.00000 -0.48003 0.00000 0.00000 -0.48003 0.00000 0.00000 0.00000 0.96005 0.00000 0.00000 0.96005 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17756E+00 :EFG002: EFG = -4.39793 *10**21 V / m**2 V20 TOT/SRF= -3.80872 -0.01398 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19897 0.00000 0.00000 2.19897 0.00000 0.00000 0.00000 2.19897 0.00000 0.00000 2.19897 0.00000 0.00000 0.00000 -4.39793 0.00000 0.00000 -4.39793 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10556E+00 :EFG003: EFG = -0.03963 *10**21 V / m**2 V20 TOT/SRF= -0.03432 -0.01063 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.01981 0.00000 0.00000 0.01981 0.00000 0.00000 0.00000 0.01981 0.00000 0.00000 0.01981 0.00000 0.00000 0.00000 -0.03963 0.00000 0.00000 -0.03963 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51459E+00 :EFG004: EFG = 1.30588 *10**21 V / m**2 V20 TOT/SRF= 1.13093 -0.01523 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65294 0.00000 0.00000 -0.65294 0.00000 0.00000 0.00000 -0.65294 0.00000 0.00000 -0.65294 0.00000 0.00000 0.00000 1.30588 0.00000 0.00000 1.30588 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 798.196 0.000 0.000 798.196 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.658 0.000 0.000 -100.658 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4143524E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4143524E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3890261E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3890261E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312580E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312580E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105478E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105478E-01 :DEN : DENSITY INTEGRALS = -7306.493726 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51914 0.20520 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28790 -0.51914 -0.76876 v5,v5c,v5x -0.51964 0.20520 -0.72484 :VZERY:v0,v0c,v0x -0.71389 0.00000 -0.71389 v5,v5c,v5x -0.71389 0.00000 -0.71389 :VZERX:v0,v0c,v0x 0.14897 0.74867 -0.59970 v5,v5c,v5x 0.14897 0.74867 -0.59970 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4935 E(BOTTOM)= -3.531 E(TOP)= -3.456 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5965 E(BOTTOM)= -2.924 E(TOP)= -2.269 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4918625 -3.4918625 -3.4854740 -3.4854740 -3.4824633 :EIG00006: -3.4810515 -2.5411665 -2.5384216 -2.1098787 -2.1097150 :EIG00011: -2.1089136 -2.1089132 -2.1085564 -2.1085564 -2.1084779 :EIG00016: -2.1084779 -2.1070903 -2.1070765 -1.3817670 -1.3253786 :EIG00021: -1.1455350 -1.1455350 -1.1415511 -1.1412233 -1.1412233 :EIG00026: -1.1164708 -0.4274424 -0.3424124 -0.0391240 -0.0391240 :EIG00031: -0.0336295 0.0034922 0.0700626 0.0700626 0.1101547 :EIG00036: 0.1563906 0.1951979 0.1951979 0.2375734 0.2824054 :EIG00041: 0.2824054 0.3495095 0.3756394 0.3977506 0.4217359 :EIG00046: 0.4217359 0.4437569 0.4998580 0.6150311 0.6150311 :EIG00051: 0.6699261 0.6776478 0.7190181 0.7199089 0.7795892 :EIG00056: 0.7977743 0.8170174 0.8669573 0.8669573 0.8749630 :EIG00061: 0.8780310 0.8780310 0.9236559 0.9289929 1.0158500 :EIG00066: 1.0245752 1.0245752 1.1678807 1.2416832 1.2549722 :EIG00071: 1.2549722 1.2790939 1.4458817 1.4483735 1.4511653 :EIG00076: 1.4511653 1.4625048 1.4625048 1.5029123 1.5632093 :EIG00081: 1.6046214 1.6795229 1.7254226 1.7284329 1.7284329 :EIG00086: 1.7947474 1.8117768 1.8117768 1.8268499 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180844 0.226944 2.00000000 :BAN00039: 39 0.205885 0.283726 2.00000000 :BAN00040: 40 0.227029 0.284641 2.00000000 :BAN00041: 41 0.261724 0.316192 2.00000000 :BAN00042: 42 0.283852 0.352039 2.00000000 :BAN00043: 43 0.287699 0.387346 2.00000000 :BAN00044: 44 0.290884 0.397758 2.00000000 :BAN00045: 45 0.346802 0.422224 1.91131848 :BAN00046: 46 0.346802 0.422224 1.87419639 :BAN00047: 47 0.376617 0.508535 0.11829572 :BAN00048: 48 0.376816 0.522918 0.09618941 :BAN00049: 49 0.468480 0.615031 0.00000000 :BAN00050: 50 0.468480 0.615031 0.00000000 :BAN00051: 51 0.659083 0.741030 0.00000000 :BAN00052: 52 0.675998 0.760255 0.00000000 :BAN00053: 53 0.716504 0.785665 0.00000000 Energy to separate low and high energystates: -0.11200 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89838 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49503 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059542 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3937 6.4427 6.1879 0.0280 2.1282 4.3145 0.0000 1.3074 1.2598 1.1953 2.4255 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0904 -0.3911 6.0632 -3.4471 0.0733 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3033 0.1662 0.3795 0.1994 6.1146 0.3300 0.0219 0.2466 :VZZ001: EFG INSIDE SPHERE 1 = 1.179485 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788782 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591510.0138 0.0103 0.5471 1.0445 0.0000 2.0029 2.0048 2.0027 4.0034 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0836 -0.3477 0.0108 -0.5219 9.9573 -2.1086 0.0003 -2.3605 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0872 0.1772 1.5808 0.2034 0.0565 0.3119 0.0101 0.3278 :VZZ002: EFG INSIDE SPHERE 2 = -4.347869 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892867 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5349 5.6114 -1.1422 0.0056 -0.9330 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0963 0.0965 0.0800 0.1782 0.1360 0.0089 0.0652 :VZZ003: EFG INSIDE SPHERE 3 = -0.027060 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346685 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3601 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3411 0.0405 -1.1521 0.0117 -1.2815 0.0048 -1.3076 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1428 5.3196 0.0076 0.0096 0.1442 0.0019 0.1044 :VZZ004: EFG INSIDE SPHERE 4 = 1.326470 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.933088851 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3864139404 = 26.1898901527 sum_i Sigma_oo(i)*n(i)/2= 82.0193755678 *n/2= 81.9346402649 :EORB -0.668576996732 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.386188700 Ry :2S 001: 2S -59.311697743 Ry :2PP001: 2P* -51.013790417 Ry :2P 001: 2P -50.096377657 Ry :3S 001: 3S -5.979956939 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 621.610 0.000 0.000 -621.610 :1S 002: 1S -860.211894960 Ry :2S 002: 2S -108.345074579 Ry :2PP002: 2P* -96.701522515 Ry :2P 002: 2P -94.014251969 Ry :3S 002: 3S -13.102497934 Ry :3PP002: 3P* -9.191475332 Ry :3P 002: 3P -8.822439287 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.501 0.000 0.000 97.501 :1S 003: 1S -289.310511580 Ry :2S 003: 2S -29.514552353 Ry :2PP003: 2P* -23.843198184 Ry :2P 003: 2P -23.572162534 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777072692 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.980983 0.000000 14883.116025 14889.097008 :RTO002: 2 39.002108 0.000000 34991.542463 35030.544571 :RTO003: 3 61.133910 0.000000 6037.072174 6098.206084 :RTO004: 4 23.386754 0.000000 439.212981 462.599734 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8241780 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0586085 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879223 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928666 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466849 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8290626 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0576661 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7881375 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929365 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467286 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007188 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001949 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000544 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000345 :DIS : CHARGE DISTANCE ( 0.0007188 for atom 1 spin 1) 0.0002506 :BIG check (qbig,qrms,qtot) 0.240D-03 0.264D-03 0.251D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95644 DISTAN 0.0002177 :CHARG: CLM CHARGE TOTAL 4.31732 DISTAN 0.0003895 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.397D+01 :INFO : Number of Memory Steps 8 Skipping 99 :INFO : Reduction 1.0003 Expected 0.0037 Next 0.0039 All 1.0014 :INFO : Bounds 0.727D-01 0.200D+00 0.257D+02 0.727D-01 :DIRM : MEMORY 8/8 RESCALE 3.973 RED 1.000 PRED 0.004 NEXT 0.004 :INFO : DMIXM and Projections 0.727D-01 0.389D-02 :DIRP : |BROYD|= 0.586D-05 |PRATT|= 0.232D-03 ANGLE= 84.7 DEGREES :DIRB : |BROYD|= 0.195D-04 |PRATT|= 0.121D-02 ANGLE= 61.6 DEGREES MSEC1 MIXING SCHEME WITH 0.073 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8290636 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0576659 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7881375 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929363 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467285 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.894979 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 176.586 0.000 0.000 176.586 partial forces :FOR003: 3.ATOM 3.157 0.000 0.000 -3.157 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 176.586 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.157 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 176.586000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.157000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE583:583. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39216E+00 :EFG001: EFG = 0.96007 *10**21 V / m**2 V20 TOT/SRF= 0.83144 -0.02340 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48003 0.00000 0.00000 -0.48003 0.00000 0.00000 0.00000 -0.48003 0.00000 0.00000 -0.48003 0.00000 0.00000 0.00000 0.96007 0.00000 0.00000 0.96007 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17756E+00 :EFG002: EFG = -4.39796 *10**21 V / m**2 V20 TOT/SRF= -3.80874 -0.01398 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19898 0.00000 0.00000 2.19898 0.00000 0.00000 0.00000 2.19898 0.00000 0.00000 2.19898 0.00000 0.00000 0.00000 -4.39796 0.00000 0.00000 -4.39796 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10556E+00 :EFG003: EFG = -0.03962 *10**21 V / m**2 V20 TOT/SRF= -0.03432 -0.01063 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.01981 0.00000 0.00000 0.01981 0.00000 0.00000 0.00000 0.01981 0.00000 0.00000 0.01981 0.00000 0.00000 0.00000 -0.03962 0.00000 0.00000 -0.03962 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51459E+00 :EFG004: EFG = 1.30589 *10**21 V / m**2 V20 TOT/SRF= 1.13093 -0.01523 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65294 0.00000 0.00000 -0.65294 0.00000 0.00000 0.00000 -0.65294 0.00000 0.00000 -0.65294 0.00000 0.00000 0.00000 1.30589 0.00000 0.00000 1.30589 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 798.183 0.000 0.000 798.183 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.649 0.000 0.000 -100.649 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4143524E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4143524E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3890251E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3890251E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312583E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312583E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105478E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105478E-01 :DEN : DENSITY INTEGRALS = -7306.493729 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51914 0.20520 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28790 -0.51914 -0.76876 v5,v5c,v5x -0.51964 0.20520 -0.72484 :VZERY:v0,v0c,v0x -0.71389 0.00000 -0.71389 v5,v5c,v5x -0.71389 0.00000 -0.71389 :VZERX:v0,v0c,v0x 0.14897 0.74867 -0.59970 v5,v5c,v5x 0.14897 0.74867 -0.59970 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4935 E(BOTTOM)= -3.531 E(TOP)= -3.456 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5965 E(BOTTOM)= -2.924 E(TOP)= -2.269 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4918619 -3.4918619 -3.4854734 -3.4854734 -3.4824631 :EIG00006: -3.4810513 -2.5411673 -2.5384224 -2.1098782 -2.1097145 :EIG00011: -2.1089131 -2.1089127 -2.1085559 -2.1085559 -2.1084775 :EIG00016: -2.1084775 -2.1070898 -2.1070761 -1.3817680 -1.3253796 :EIG00021: -1.1455358 -1.1455358 -1.1415519 -1.1412241 -1.1412241 :EIG00026: -1.1164716 -0.4274417 -0.3424119 -0.0391250 -0.0391250 :EIG00031: -0.0336303 0.0034912 0.0700616 0.0700616 0.1101551 :EIG00036: 0.1563913 0.1951985 0.1951985 0.2375742 0.2824060 :EIG00041: 0.2824060 0.3495099 0.3756397 0.3977513 0.4217364 :EIG00046: 0.4217364 0.4437576 0.4998581 0.6150313 0.6150313 :EIG00051: 0.6699263 0.6776475 0.7190185 0.7199087 0.7795884 :EIG00056: 0.7977738 0.8170167 0.8669569 0.8669569 0.8749626 :EIG00061: 0.8780305 0.8780305 0.9236555 0.9289932 1.0158499 :EIG00066: 1.0245753 1.0245753 1.1678807 1.2416834 1.2549722 :EIG00071: 1.2549722 1.2790933 1.4458822 1.4483740 1.4511656 :EIG00076: 1.4511656 1.4625045 1.4625045 1.5029122 1.5632095 :EIG00081: 1.6046213 1.6795227 1.7254228 1.7284330 1.7284330 :EIG00086: 1.7947464 1.8117769 1.8117769 1.8268501 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180845 0.226944 2.00000000 :BAN00039: 39 0.205886 0.283726 2.00000000 :BAN00040: 40 0.227030 0.284641 2.00000000 :BAN00041: 41 0.261725 0.316193 2.00000000 :BAN00042: 42 0.283853 0.352039 2.00000000 :BAN00043: 43 0.287700 0.387347 2.00000000 :BAN00044: 44 0.290884 0.397759 2.00000000 :BAN00045: 45 0.346802 0.422224 1.91131853 :BAN00046: 46 0.346802 0.422224 1.87419586 :BAN00047: 47 0.376618 0.508535 0.11829615 :BAN00048: 48 0.376816 0.522919 0.09618946 :BAN00049: 49 0.468480 0.615031 0.00000000 :BAN00050: 50 0.468480 0.615031 0.00000000 :BAN00051: 51 0.659082 0.741030 0.00000000 :BAN00052: 52 0.675998 0.760255 0.00000000 :BAN00053: 53 0.716504 0.785665 0.00000000 Energy to separate low and high energystates: -0.11200 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89838 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49503 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059540 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3937 6.4427 6.1879 0.0280 2.1282 4.3145 0.0000 1.3074 1.2598 1.1953 2.4255 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0904 -0.3911 6.0632 -3.4471 0.0733 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3033 0.1662 0.3795 0.1994 6.1146 0.3300 0.0219 0.2466 :VZZ001: EFG INSIDE SPHERE 1 = 1.179393 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788782 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591510.0138 0.0103 0.5471 1.0445 0.0000 2.0029 2.0048 2.0027 4.0034 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0836 -0.3477 0.0108 -0.5219 9.9573 -2.1086 0.0003 -2.3605 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0872 0.1772 1.5808 0.2034 0.0565 0.3119 0.0101 0.3278 :VZZ002: EFG INSIDE SPHERE 2 = -4.347899 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892867 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5349 5.6114 -1.1422 0.0056 -0.9330 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0963 0.0965 0.0800 0.1782 0.1360 0.0089 0.0652 :VZZ003: EFG INSIDE SPHERE 3 = -0.027062 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346685 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3601 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3411 0.0405 -1.1521 0.0117 -1.2815 0.0048 -1.3076 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1428 5.3196 0.0076 0.0096 0.1442 0.0019 0.1044 :VZZ004: EFG INSIDE SPHERE 4 = 1.326458 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.933086289 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3864139404 = 26.1898901527 sum_i Sigma_oo(i)*n(i)/2= 82.0193755678 *n/2= 81.9346402649 :EORB -0.668576996732 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.386188487 Ry :2S 001: 2S -59.311697608 Ry :2PP001: 2P* -51.013790276 Ry :2P 001: 2P -50.096377517 Ry :3S 001: 3S -5.979956519 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 621.604 0.000 0.000 -621.604 :1S 002: 1S -860.211894528 Ry :2S 002: 2S -108.345074119 Ry :2PP002: 2P* -96.701522057 Ry :2P 002: 2P -94.014251511 Ry :3S 002: 3S -13.102497473 Ry :3PP002: 3P* -9.191474870 Ry :3P 002: 3P -8.822438825 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.497 0.000 0.000 97.497 :1S 003: 1S -289.310512413 Ry :2S 003: 2S -29.514553244 Ry :2PP003: 2P* -23.843199070 Ry :2P 003: 2P -23.572163420 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777073464 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.980978 0.000000 14883.116018 14889.096997 :RTO002: 2 39.002100 0.000000 34991.542439 35030.544539 :RTO003: 3 61.133913 0.000000 6037.072173 6098.206087 :RTO004: 4 23.386753 0.000000 439.212980 462.599734 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8241806 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0586061 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879222 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928673 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466853 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8290636 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0576659 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7881375 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929363 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467285 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007184 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001950 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000538 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000344 :DIS : CHARGE DISTANCE ( 0.0007184 for atom 1 spin 1) 0.0002504 :BIG check (qbig,qrms,qtot) 0.239D-03 0.264D-03 0.250D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95643 DISTAN 0.0002175 :CHARG: CLM CHARGE TOTAL 4.31732 DISTAN 0.0003890 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.451D+01 :INFO : Number of Memory Steps 8 Skipping 100 :INFO : Reduction 0.9990 Expected 0.0039 Next 0.4071 All 0.9989 :INFO : Bounds 0.728D-01 0.200D+00 0.246D+00 0.728D-01 :DIRM : MEMORY 8/8 RESCALE 4.511 RED 0.999 PRED 0.004 NEXT 0.407 :INFO : DMIXM and Projections 0.728D-01 0.407D+00 :DIRP : |BROYD|= 0.342D-02 |PRATT|= 0.263D-03 ANGLE= 51.2 DEGREES :DIRB : |BROYD|= 0.973D-02 |PRATT|= 0.122D-02 ANGLE= 39.1 DEGREES MSEC1 MIXING SCHEME WITH 0.073 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8289126 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0578182 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7880462 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929603 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467190 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.894979 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 176.579 0.000 0.000 176.579 partial forces :FOR003: 3.ATOM 3.152 0.000 0.000 -3.152 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 176.579 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.152 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 176.579000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.152000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE584:584. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39240E+00 :EFG001: EFG = 0.99012 *10**21 V / m**2 V20 TOT/SRF= 0.85747 -0.02294 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49506 0.00000 0.00000 -0.49506 0.00000 0.00000 0.00000 -0.49506 0.00000 0.00000 -0.49506 0.00000 0.00000 0.00000 0.99012 0.00000 0.00000 0.99012 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17761E+00 :EFG002: EFG = -4.37229 *10**21 V / m**2 V20 TOT/SRF= -3.78652 -0.01402 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.18615 0.00000 0.00000 2.18615 0.00000 0.00000 0.00000 2.18615 0.00000 0.00000 2.18615 0.00000 0.00000 0.00000 -4.37229 0.00000 0.00000 -4.37229 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10544E+00 :EFG003: EFG = -0.03539 *10**21 V / m**2 V20 TOT/SRF= -0.03065 -0.01070 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.01769 0.00000 0.00000 0.01769 0.00000 0.00000 0.00000 0.01769 0.00000 0.00000 0.01769 0.00000 0.00000 0.00000 -0.03539 0.00000 0.00000 -0.03539 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51439E+00 :EFG004: EFG = 1.30432 *10**21 V / m**2 V20 TOT/SRF= 1.12957 -0.01527 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65216 0.00000 0.00000 -0.65216 0.00000 0.00000 0.00000 -0.65216 0.00000 0.00000 -0.65216 0.00000 0.00000 0.00000 1.30432 0.00000 0.00000 1.30432 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 793.427 0.000 0.000 793.427 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.518 0.000 0.000 -100.518 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4155021E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4155021E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898183E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898183E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312191E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312191E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1106060E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1106060E-01 :DEN : DENSITY INTEGRALS = -7306.488651 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51867 0.20504 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28747 -0.51867 -0.76880 v5,v5c,v5x -0.51978 0.20504 -0.72482 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14895 0.74866 -0.59971 v5,v5c,v5x 0.14895 0.74866 -0.59971 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4935 E(BOTTOM)= -3.531 E(TOP)= -3.456 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4915873 -3.4915873 -3.4851988 -3.4851988 -3.4824398 :EIG00006: -3.4810282 -2.5412914 -2.5385460 -2.1099181 -2.1097545 :EIG00011: -2.1089529 -2.1089524 -2.1085979 -2.1085979 -2.1085195 :EIG00016: -2.1085195 -2.1071341 -2.1071203 -1.3819531 -1.3255713 :EIG00021: -1.1456630 -1.1456630 -1.1416678 -1.1413511 -1.1413511 :EIG00026: -1.1165938 -0.4273370 -0.3423669 -0.0393141 -0.0393141 :EIG00031: -0.0337790 0.0033084 0.0698720 0.0698720 0.1102326 :EIG00036: 0.1565851 0.1953171 0.1953171 0.2378779 0.2825209 :EIG00041: 0.2825209 0.3495911 0.3756765 0.3980727 0.4218601 :EIG00046: 0.4218601 0.4440585 0.4998597 0.6150593 0.6150593 :EIG00051: 0.6699411 0.6775678 0.7191518 0.7198253 0.7794558 :EIG00056: 0.7976778 0.8168904 0.8669020 0.8669020 0.8748732 :EIG00061: 0.8779438 0.8779438 0.9235814 0.9290486 1.0158166 :EIG00066: 1.0246028 1.0246028 1.1678924 1.2416880 1.2549674 :EIG00071: 1.2549674 1.2789983 1.4459639 1.4484230 1.4512232 :EIG00076: 1.4512232 1.4624484 1.4624484 1.5028722 1.5632596 :EIG00081: 1.6045934 1.6794430 1.7254600 1.7284277 1.7284277 :EIG00086: 1.7945812 1.8117837 1.8117837 1.8268820 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180963 0.227026 2.00000000 :BAN00039: 39 0.206000 0.283825 2.00000000 :BAN00040: 40 0.227195 0.284718 2.00000000 :BAN00041: 41 0.261998 0.316431 2.00000000 :BAN00042: 42 0.284060 0.352140 2.00000000 :BAN00043: 43 0.287866 0.387376 2.00000000 :BAN00044: 44 0.290982 0.398080 2.00000000 :BAN00045: 45 0.346933 0.422348 1.91146517 :BAN00046: 46 0.346933 0.422348 1.87396202 :BAN00047: 47 0.376758 0.508605 0.11843519 :BAN00048: 48 0.376957 0.523004 0.09613762 :BAN00049: 49 0.468663 0.615059 0.00000000 :BAN00050: 50 0.468663 0.615059 0.00000000 :BAN00051: 51 0.658985 0.741017 0.00000000 :BAN00052: 52 0.675916 0.760216 0.00000000 :BAN00053: 53 0.716557 0.785623 0.00000000 Energy to separate low and high energystates: -0.11218 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89854 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49520 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.058278 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3936 6.4426 6.1868 0.0280 2.1282 4.3144 0.0000 1.3076 1.2586 1.1948 2.4258 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0904 -0.3910 6.0631 -3.4469 0.0733 -0.3786 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3033 0.1663 0.3795 0.1995 6.1136 0.3302 0.0219 0.2467 :VZZ001: EFG INSIDE SPHERE 1 = 1.107099 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.789137 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591910.0138 0.0103 0.5472 1.0447 0.0000 2.0029 2.0048 2.0027 4.0034 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0838 -0.3476 0.0107 -0.5224 9.9573 -2.1086 0.0003 -2.3605 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0871 0.1773 1.5812 0.2035 0.0565 0.3121 0.0101 0.3280 :VZZ002: EFG INSIDE SPHERE 2 = -4.355684 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.893002 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1839 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5350 5.6114 -1.1424 0.0056 -0.9328 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0963 0.0965 0.0800 0.1783 0.1361 0.0089 0.0652 :VZZ003: EFG INSIDE SPHERE 3 = -0.027630 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346784 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2816 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1430 5.3196 0.0074 0.0096 0.1443 0.0019 0.1044 :VZZ004: EFG INSIDE SPHERE 4 = 1.324205 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.932770718 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3864139404 = 26.1898901527 sum_i Sigma_oo(i)*n(i)/2= 82.0193755678 *n/2= 81.9346402649 :EORB -0.668576996732 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.386206207 Ry :2S 001: 2S -59.311645783 Ry :2PP001: 2P* -51.013748819 Ry :2P 001: 2P -50.096335129 Ry :3S 001: 3S -5.979770333 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 619.404 0.000 0.000 -619.404 :1S 002: 1S -860.212026113 Ry :2S 002: 2S -108.345182910 Ry :2PP002: 2P* -96.701635088 Ry :2P 002: 2P -94.014363977 Ry :3S 002: 3S -13.102544808 Ry :3PP002: 3P* -9.191521522 Ry :3P 002: 3P -8.822484293 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.617 0.000 0.000 97.617 :1S 003: 1S -289.310651602 Ry :2S 003: 2S -29.514687370 Ry :2PP003: 2P* -23.843333934 Ry :2P 003: 2P -23.572298238 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777248590 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.979551 0.000000 14883.119138 14889.098690 :RTO002: 2 39.001918 0.000000 34991.543170 35030.545088 :RTO003: 3 61.133846 0.000000 6037.072464 6098.206310 :RTO004: 4 23.386847 0.000000 439.212941 462.599787 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8255269 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0573445 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7882776 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8930021 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467837 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8289126 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0578182 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7880462 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929603 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467190 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004455 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002273 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000500 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000829 :DIS : CHARGE DISTANCE ( 0.0004455 for atom 1 spin 1) 0.0002014 :BIG check (qbig,qrms,qtot) 0.149D-03 0.180D-03 0.201D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95487 DISTAN 0.0001850 :CHARG: CLM CHARGE TOTAL 4.31733 DISTAN 0.0001297 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.417D+01 :INFO : Number of Memory Steps 8 Skipping 101 :INFO : Reduction 0.6461 Expected 0.4071 Next 0.9964 All 0.3684 :INFO : Bounds 0.146D+00 0.200D+00 0.100D+00 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 4.168 RED 0.646 PRED 0.407 NEXT 0.996 :INFO : DMIXM and Projections 0.100D+00 0.996D+00 :DIRP : |BROYD|= 0.249D-03 |PRATT|= 0.285D-03 ANGLE= 15.2 DEGREES :DIRB : |BROYD|= 0.707D-03 |PRATT|= 0.616D-03 ANGLE= 19.7 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8289443 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0577698 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7880672 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929653 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467254 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.894664 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.023 0.000 0.000 174.023 partial forces :FOR003: 3.ATOM 2.901 0.000 0.000 -2.901 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.023 partial forces :FCA003: 3.ATOM 0.000 0.000 -2.901 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.023000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -2.901000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE585:585. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39234E+00 :EFG001: EFG = 0.99766 *10**21 V / m**2 V20 TOT/SRF= 0.86400 -0.02294 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49883 0.00000 0.00000 -0.49883 0.00000 0.00000 0.00000 -0.49883 0.00000 0.00000 -0.49883 0.00000 0.00000 0.00000 0.99766 0.00000 0.00000 0.99766 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17760E+00 :EFG002: EFG = -4.37082 *10**21 V / m**2 V20 TOT/SRF= -3.78524 -0.01404 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.18541 0.00000 0.00000 2.18541 0.00000 0.00000 0.00000 2.18541 0.00000 0.00000 2.18541 0.00000 0.00000 0.00000 -4.37082 0.00000 0.00000 -4.37082 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10547E+00 :EFG003: EFG = -0.03583 *10**21 V / m**2 V20 TOT/SRF= -0.03103 -0.01068 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.01791 0.00000 0.00000 0.01791 0.00000 0.00000 0.00000 0.01791 0.00000 0.00000 0.01791 0.00000 0.00000 0.00000 -0.03583 0.00000 0.00000 -0.03583 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51444E+00 :EFG004: EFG = 1.30430 *10**21 V / m**2 V20 TOT/SRF= 1.12956 -0.01525 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65215 0.00000 0.00000 -0.65215 0.00000 0.00000 0.00000 -0.65215 0.00000 0.00000 -0.65215 0.00000 0.00000 0.00000 1.30430 0.00000 0.00000 1.30430 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 794.360 0.000 0.000 794.360 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.772 0.000 0.000 -100.772 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4155106E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4155106E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898653E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898653E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312234E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312234E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105994E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105994E-01 :DEN : DENSITY INTEGRALS = -7306.487952 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51872 0.20508 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28752 -0.51872 -0.76880 v5,v5c,v5x -0.51974 0.20508 -0.72482 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14895 0.74866 -0.59971 v5,v5c,v5x 0.14895 0.74866 -0.59971 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4935 E(BOTTOM)= -3.531 E(TOP)= -3.456 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4916487 -3.4916487 -3.4852604 -3.4852604 -3.4825274 :EIG00006: -3.4811158 -2.5412593 -2.5385140 -2.1099112 -2.1097475 :EIG00011: -2.1089458 -2.1089453 -2.1085908 -2.1085908 -2.1085124 :EIG00016: -2.1085124 -2.1071269 -2.1071132 -1.3819098 -1.3255265 :EIG00021: -1.1456308 -1.1456308 -1.1416377 -1.1413190 -1.1413190 :EIG00026: -1.1165623 -0.4273614 -0.3423811 -0.0392701 -0.0392701 :EIG00031: -0.0337436 0.0033508 0.0699162 0.0699162 0.1102078 :EIG00036: 0.1565522 0.1952659 0.1952659 0.2378217 0.2824787 :EIG00041: 0.2824787 0.3495222 0.3756278 0.3980162 0.4218062 :EIG00046: 0.4218062 0.4440003 0.4998572 0.6150322 0.6150322 :EIG00051: 0.6699362 0.6775743 0.7191269 0.7198342 0.7794870 :EIG00056: 0.7977001 0.8169200 0.8669172 0.8669172 0.8748900 :EIG00061: 0.8779639 0.8779639 0.9235956 0.9290236 1.0158135 :EIG00066: 1.0245987 1.0245987 1.1678923 1.2416828 1.2549681 :EIG00071: 1.2549681 1.2790227 1.4459396 1.4484050 1.4512041 :EIG00076: 1.4512041 1.4624579 1.4624579 1.5028747 1.5632461 :EIG00081: 1.6045995 1.6794483 1.7254504 1.7284241 1.7284241 :EIG00086: 1.7946192 1.8117819 1.8117819 1.8268646 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180930 0.227002 2.00000000 :BAN00039: 39 0.205954 0.283776 2.00000000 :BAN00040: 40 0.227146 0.284677 2.00000000 :BAN00041: 41 0.261941 0.316370 2.00000000 :BAN00042: 42 0.284002 0.352069 2.00000000 :BAN00043: 43 0.287812 0.387332 2.00000000 :BAN00044: 44 0.290965 0.398023 2.00000000 :BAN00045: 45 0.346869 0.422294 1.91148364 :BAN00046: 46 0.346869 0.422294 1.87401663 :BAN00047: 47 0.376686 0.508573 0.11843159 :BAN00048: 48 0.376885 0.522974 0.09608618 :BAN00049: 49 0.468604 0.615032 0.00000000 :BAN00050: 50 0.468604 0.615032 0.00000000 :BAN00051: 51 0.658999 0.741012 0.00000000 :BAN00052: 52 0.675923 0.760223 0.00000000 :BAN00053: 53 0.716542 0.785632 0.00000000 Energy to separate low and high energystates: -0.11214 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89848 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49497 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059833 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3936 6.4425 6.1885 0.0280 2.1280 4.3145 0.0000 1.3069 1.2546 1.1934 2.4336 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0904 -0.3911 6.0631 -3.4470 0.0733 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3032 0.1662 0.3794 0.1992 6.1153 0.3301 0.0219 0.2464 :VZZ001: EFG INSIDE SPHERE 1 = 0.885066 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788537 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1708 1.591310.0138 0.0104 0.5472 1.0441 0.0000 2.0029 2.0049 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0837 -0.3476 0.0107 -0.5223 9.9573 -2.1086 0.0003 -2.3604 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0871 0.1770 1.5806 0.2032 0.0565 0.3119 0.0101 0.3279 :VZZ002: EFG INSIDE SPHERE 2 = -4.402610 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892805 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1837 0.0098 1.9025 3.8054 0.0000 0.0234 0.0320 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5350 5.6114 -1.1423 0.0056 -0.9328 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0960 0.0965 0.0798 0.1781 0.1356 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.029376 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346711 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3412 0.0406 -1.1520 0.0117 -1.2816 0.0048 -1.3076 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1420 5.3196 0.0075 0.0096 0.1438 0.0019 0.1041 :VZZ004: EFG INSIDE SPHERE 4 = 1.324296 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.936287966 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4209813233 = 26.1941271849 sum_i Sigma_oo(i)*n(i)/2= 82.046070062 *n/2= 82.0515733147 :EORB -0.680684527508 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.386271791 Ry :2S 001: 2S -59.311714630 Ry :2PP001: 2P* -51.013817219 Ry :2P 001: 2P -50.096403567 Ry :3S 001: 3S -5.979840898 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 619.867 0.000 0.000 -619.867 :1S 002: 1S -860.211996215 Ry :2S 002: 2S -108.345158719 Ry :2PP002: 2P* -96.701609801 Ry :2P 002: 2P -94.014338836 Ry :3S 002: 3S -13.102536350 Ry :3PP002: 3P* -9.191513243 Ry :3P 002: 3P -8.822476325 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.729 0.000 0.000 97.729 :1S 003: 1S -289.310614021 Ry :2S 003: 2S -29.514651502 Ry :2PP003: 2P* -23.843297845 Ry :2P 003: 2P -23.572262163 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777207250 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.978732 0.000000 14883.119053 14889.097785 :RTO002: 2 38.999024 0.000000 34991.542740 35030.541763 :RTO003: 3 61.133383 0.000000 6037.072419 6098.205801 :RTO004: 4 23.386691 0.000000 439.212949 462.599640 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8241571 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0588999 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7876773 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928045 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467111 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8289443 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0577698 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7880672 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929653 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467254 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007943 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003883 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001352 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000688 :DIS : CHARGE DISTANCE ( 0.0007943 for atom 1 spin 1) 0.0003467 :BIG check (qbig,qrms,qtot) 0.265D-03 0.317D-03 0.347D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95502 DISTAN 0.0002220 :CHARG: CLM CHARGE TOTAL 4.31733 DISTAN 0.0004236 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.418D+01 :INFO : Number of Memory Steps 8 Skipping 102 :INFO : Reduction 2.4611 Expected 0.9964 Next 0.2673 All 2.9465 :INFO : Bounds 0.502D-01 0.200D+00 0.374D+00 0.502D-01 :DIRM : MEMORY 8/8 RESCALE 4.180 RED 2.461 PRED 0.996 NEXT 0.267 :INFO : DMIXM and Projections 0.502D-01 0.267D+00 :DIRP : |BROYD|= 0.155D-03 |PRATT|= 0.172D-03 ANGLE= 60.6 DEGREES :DIRB : |BROYD|= 0.746D-03 |PRATT|= 0.908D-03 ANGLE= 41.0 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8289204 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0577977 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7880588 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929604 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467229 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.909690 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.493 0.000 0.000 174.493 partial forces :FOR003: 3.ATOM 3.043 0.000 0.000 -3.043 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.493 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.043 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.493000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.043000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE586:586. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39236E+00 :EFG001: EFG = 0.99220 *10**21 V / m**2 V20 TOT/SRF= 0.85927 -0.02296 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49610 0.00000 0.00000 -0.49610 0.00000 0.00000 0.00000 -0.49610 0.00000 0.00000 -0.49610 0.00000 0.00000 0.00000 0.99220 0.00000 0.00000 0.99220 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17760E+00 :EFG002: EFG = -4.37292 *10**21 V / m**2 V20 TOT/SRF= -3.78706 -0.01403 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.18646 0.00000 0.00000 2.18646 0.00000 0.00000 0.00000 2.18646 0.00000 0.00000 2.18646 0.00000 0.00000 0.00000 -4.37292 0.00000 0.00000 -4.37292 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10546E+00 :EFG003: EFG = -0.03592 *10**21 V / m**2 V20 TOT/SRF= -0.03111 -0.01069 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.01796 0.00000 0.00000 0.01796 0.00000 0.00000 0.00000 0.01796 0.00000 0.00000 0.01796 0.00000 0.00000 0.00000 -0.03592 0.00000 0.00000 -0.03592 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51442E+00 :EFG004: EFG = 1.30439 *10**21 V / m**2 V20 TOT/SRF= 1.12963 -0.01526 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65219 0.00000 0.00000 -0.65219 0.00000 0.00000 0.00000 -0.65219 0.00000 0.00000 -0.65219 0.00000 0.00000 0.00000 1.30439 0.00000 0.00000 1.30439 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 794.001 0.000 0.000 794.001 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.629 0.000 0.000 -100.629 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154584E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154584E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898119E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898119E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312231E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312231E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105988E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105988E-01 :DEN : DENSITY INTEGRALS = -7306.489386 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51871 0.20507 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28750 -0.51871 -0.76880 v5,v5c,v5x -0.51976 0.20507 -0.72482 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14895 0.74866 -0.59971 v5,v5c,v5x 0.14895 0.74866 -0.59971 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4935 E(BOTTOM)= -3.531 E(TOP)= -3.456 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4916144 -3.4916144 -3.4852260 -3.4852260 -3.4824655 :EIG00006: -3.4810539 -2.5412735 -2.5385282 -2.1099115 -2.1097478 :EIG00011: -2.1089461 -2.1089457 -2.1085910 -2.1085910 -2.1085125 :EIG00016: -2.1085125 -2.1071270 -2.1071132 -1.3819268 -1.3255441 :EIG00021: -1.1456450 -1.1456450 -1.1416510 -1.1413331 -1.1413331 :EIG00026: -1.1165761 -0.4273508 -0.3423743 -0.0392873 -0.0392873 :EIG00031: -0.0337575 0.0033340 0.0698989 0.0698989 0.1102216 :EIG00036: 0.1565672 0.1952959 0.1952959 0.2378489 0.2825022 :EIG00041: 0.2825022 0.3495667 0.3756609 0.3980442 0.4218386 :EIG00046: 0.4218386 0.4440304 0.4998598 0.6150504 0.6150504 :EIG00051: 0.6699386 0.6775747 0.7191389 0.7198323 0.7794738 :EIG00056: 0.7976909 0.8169073 0.8669106 0.8669106 0.8748841 :EIG00061: 0.8779555 0.8779555 0.9235912 0.9290380 1.0158168 :EIG00066: 1.0246006 1.0246006 1.1678934 1.2416869 1.2549686 :EIG00071: 1.2549686 1.2790124 1.4459520 1.4484134 1.4512143 :EIG00076: 1.4512143 1.4624552 1.4624552 1.5028756 1.5632533 :EIG00081: 1.6045976 1.6794492 1.7254547 1.7284266 1.7284266 :EIG00086: 1.7946048 1.8117834 1.8117834 1.8268734 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180946 0.227014 2.00000000 :BAN00039: 39 0.205980 0.283807 2.00000000 :BAN00040: 40 0.227173 0.284703 2.00000000 :BAN00041: 41 0.261970 0.316404 2.00000000 :BAN00042: 42 0.284033 0.352114 2.00000000 :BAN00043: 43 0.287842 0.387362 2.00000000 :BAN00044: 44 0.290972 0.398051 2.00000000 :BAN00045: 45 0.346909 0.422327 1.91146547 :BAN00046: 46 0.346909 0.422327 1.87398589 :BAN00047: 47 0.376732 0.508593 0.11842572 :BAN00048: 48 0.376930 0.522992 0.09612293 :BAN00049: 49 0.468639 0.615050 0.00000000 :BAN00050: 50 0.468639 0.615050 0.00000000 :BAN00051: 51 0.658994 0.741016 0.00000000 :BAN00052: 52 0.675923 0.760221 0.00000000 :BAN00053: 53 0.716549 0.785629 0.00000000 Energy to separate low and high energystates: -0.11215 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89852 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49500 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059573 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3936 6.4425 6.1883 0.0280 2.1280 4.3145 0.0000 1.3068 1.2547 1.1934 2.4334 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0904 -0.3910 6.0631 -3.4470 0.0733 -0.3786 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3032 0.1662 0.3794 0.1993 6.1150 0.3301 0.0219 0.2464 :VZZ001: EFG INSIDE SPHERE 1 = 0.894131 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788608 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1708 1.591410.0138 0.0104 0.5473 1.0441 0.0000 2.0029 2.0049 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0837 -0.3476 0.0107 -0.5223 9.9573 -2.1086 0.0003 -2.3605 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1770 1.5807 0.2032 0.0565 0.3119 0.0101 0.3279 :VZZ002: EFG INSIDE SPHERE 2 = -4.404056 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892830 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1837 0.0098 1.9025 3.8054 0.0000 0.0234 0.0320 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5350 5.6114 -1.1423 0.0056 -0.9328 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0960 0.0965 0.0798 0.1781 0.1357 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.029479 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346725 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2816 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1421 5.3196 0.0075 0.0096 0.1438 0.0019 0.1041 :VZZ004: EFG INSIDE SPHERE 4 = 1.323984 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.935594302 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4209813233 = 26.1941271849 sum_i Sigma_oo(i)*n(i)/2= 82.046070062 *n/2= 82.0515733147 :EORB -0.680684527508 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.386213273 Ry :2S 001: 2S -59.311659121 Ry :2PP001: 2P* -51.013761195 Ry :2P 001: 2P -50.096347591 Ry :3S 001: 3S -5.979796522 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 619.664 0.000 0.000 -619.664 :1S 002: 1S -860.212002240 Ry :2S 002: 2S -108.345163253 Ry :2PP002: 2P* -96.701614619 Ry :2P 002: 2P -94.014343616 Ry :3S 002: 3S -13.102536942 Ry :3PP002: 3P* -9.191513783 Ry :3P 002: 3P -8.822476783 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.651 0.000 0.000 97.651 :1S 003: 1S -289.310630960 Ry :2S 003: 2S -29.514667527 Ry :2PP003: 2P* -23.843313978 Ry :2P 003: 2P -23.572278290 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777224861 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.978614 0.000000 14883.118835 14889.097448 :RTO002: 2 38.999053 0.000000 34991.542915 35030.541968 :RTO003: 3 61.133469 0.000000 6037.072431 6098.205900 :RTO004: 4 23.386712 0.000000 439.212948 462.599660 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8244576 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0586393 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877482 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928303 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467247 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8289204 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0577977 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7880588 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929604 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467229 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005948 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003202 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001143 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000701 :DIS : CHARGE DISTANCE ( 0.0005948 for atom 1 spin 1) 0.0002749 :BIG check (qbig,qrms,qtot) 0.198D-03 0.243D-03 0.275D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95504 DISTAN 0.0002137 :CHARG: CLM CHARGE TOTAL 4.31733 DISTAN 0.0003826 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.418D+01 :INFO : Number of Memory Steps 8 Skipping 103 :INFO : Reduction 0.9335 Expected 0.2673 Next 0.2905 All 0.9054 :INFO : Bounds 0.554D-01 0.200D+00 0.344D+00 0.554D-01 :DIRM : MEMORY 8/8 RESCALE 4.180 RED 0.934 PRED 0.267 NEXT 0.290 :INFO : DMIXM and Projections 0.554D-01 0.290D+00 :DIRP : |BROYD|= 0.169D-03 |PRATT|= 0.183D-03 ANGLE= 62.0 DEGREES :DIRB : |BROYD|= 0.628D-03 |PRATT|= 0.908D-03 ANGLE= 46.2 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8289181 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0578021 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7880588 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929575 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467225 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.909628 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.337 0.000 0.000 174.337 partial forces :FOR003: 3.ATOM 2.978 0.000 0.000 -2.978 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.337 partial forces :FCA003: 3.ATOM 0.000 0.000 -2.978 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.337000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -2.978000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE587:587. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39237E+00 :EFG001: EFG = 0.98900 *10**21 V / m**2 V20 TOT/SRF= 0.85650 -0.02298 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49450 0.00000 0.00000 -0.49450 0.00000 0.00000 0.00000 -0.49450 0.00000 0.00000 -0.49450 0.00000 0.00000 0.00000 0.98900 0.00000 0.00000 0.98900 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17760E+00 :EFG002: EFG = -4.37478 *10**21 V / m**2 V20 TOT/SRF= -3.78867 -0.01403 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.18739 0.00000 0.00000 2.18739 0.00000 0.00000 0.00000 2.18739 0.00000 0.00000 2.18739 0.00000 0.00000 0.00000 -4.37478 0.00000 0.00000 -4.37478 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10546E+00 :EFG003: EFG = -0.03615 *10**21 V / m**2 V20 TOT/SRF= -0.03130 -0.01069 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.01807 0.00000 0.00000 0.01807 0.00000 0.00000 0.00000 0.01807 0.00000 0.00000 0.01807 0.00000 0.00000 0.00000 -0.03615 0.00000 0.00000 -0.03615 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51442E+00 :EFG004: EFG = 1.30447 *10**21 V / m**2 V20 TOT/SRF= 1.12970 -0.01526 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65223 0.00000 0.00000 -0.65223 0.00000 0.00000 0.00000 -0.65223 0.00000 0.00000 -0.65223 0.00000 0.00000 0.00000 1.30447 0.00000 0.00000 1.30447 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 794.030 0.000 0.000 794.030 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.584 0.000 0.000 -100.584 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154015E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154015E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897641E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897641E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312246E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312246E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105960E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105960E-01 :DEN : DENSITY INTEGRALS = -7306.490054 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51872 0.20506 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28751 -0.51872 -0.76879 v5,v5c,v5x -0.51976 0.20506 -0.72482 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14895 0.74866 -0.59971 v5,v5c,v5x 0.14895 0.74866 -0.59971 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4935 E(BOTTOM)= -3.531 E(TOP)= -3.456 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4916135 -3.4916135 -3.4852251 -3.4852251 -3.4824443 :EIG00006: -3.4810327 -2.5412744 -2.5385290 -2.1099095 -2.1097458 :EIG00011: -2.1089442 -2.1089437 -2.1085888 -2.1085888 -2.1085104 :EIG00016: -2.1085104 -2.1071247 -2.1071109 -1.3819263 -1.3255435 :EIG00021: -1.1456457 -1.1456457 -1.1416517 -1.1413338 -1.1413338 :EIG00026: -1.1165767 -0.4273504 -0.3423733 -0.0392867 -0.0392867 :EIG00031: -0.0337572 0.0033345 0.0698995 0.0698995 0.1102240 :EIG00036: 0.1565653 0.1953024 0.1953024 0.2378468 0.2825065 :EIG00041: 0.2825065 0.3495795 0.3756711 0.3980414 0.4218455 :EIG00046: 0.4218455 0.4440290 0.4998606 0.6150556 0.6150556 :EIG00051: 0.6699391 0.6775776 0.7191380 0.7198344 0.7794737 :EIG00056: 0.7976910 0.8169071 0.8669101 0.8669101 0.8748852 :EIG00061: 0.8779555 0.8779555 0.9235924 0.9290413 1.0158192 :EIG00066: 1.0246003 1.0246003 1.1678933 1.2416883 1.2549690 :EIG00071: 1.2549690 1.2790120 1.4459534 1.4484149 1.4512160 :EIG00076: 1.4512160 1.4624563 1.4624563 1.5028772 1.5632544 :EIG00081: 1.6045980 1.6794523 1.7254550 1.7284277 1.7284277 :EIG00086: 1.7946056 1.8117837 1.8117837 1.8268755 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180948 0.227015 2.00000000 :BAN00039: 39 0.205986 0.283814 2.00000000 :BAN00040: 40 0.227176 0.284710 2.00000000 :BAN00041: 41 0.261970 0.316406 2.00000000 :BAN00042: 42 0.284037 0.352127 2.00000000 :BAN00043: 43 0.287846 0.387371 2.00000000 :BAN00044: 44 0.290971 0.398049 2.00000000 :BAN00045: 45 0.346918 0.422334 1.91145398 :BAN00046: 46 0.346918 0.422334 1.87398600 :BAN00047: 47 0.376743 0.508597 0.11842056 :BAN00048: 48 0.376941 0.522995 0.09613946 :BAN00049: 49 0.468644 0.615056 0.00000000 :BAN00050: 50 0.468644 0.615056 0.00000000 :BAN00051: 51 0.658996 0.741018 0.00000000 :BAN00052: 52 0.675926 0.760221 0.00000000 :BAN00053: 53 0.716550 0.785629 0.00000000 Energy to separate low and high energystates: -0.11215 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89852 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49501 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059530 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3936 6.4425 6.1882 0.0280 2.1280 4.3145 0.0000 1.3068 1.2547 1.1935 2.4333 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0904 -0.3910 6.0631 -3.4470 0.0733 -0.3786 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3032 0.1662 0.3794 0.1993 6.1150 0.3301 0.0219 0.2464 :VZZ001: EFG INSIDE SPHERE 1 = 0.900403 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788619 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1708 1.591410.0138 0.0104 0.5473 1.0441 0.0000 2.0029 2.0049 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0837 -0.3476 0.0107 -0.5223 9.9573 -2.1086 0.0003 -2.3605 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1770 1.5807 0.2032 0.0565 0.3119 0.0101 0.3279 :VZZ002: EFG INSIDE SPHERE 2 = -4.404229 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892835 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1837 0.0098 1.9025 3.8054 0.0000 0.0234 0.0320 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5350 5.6114 -1.1423 0.0056 -0.9328 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0960 0.0965 0.0798 0.1782 0.1357 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.029499 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346726 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2816 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1421 5.3196 0.0075 0.0096 0.1438 0.0019 0.1041 :VZZ004: EFG INSIDE SPHERE 4 = 1.323959 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.935365239 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4209813233 = 26.1941271849 sum_i Sigma_oo(i)*n(i)/2= 82.046070062 *n/2= 82.0515733147 :EORB -0.680684527508 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.386194633 Ry :2S 001: 2S -59.311643811 Ry :2PP001: 2P* -51.013745384 Ry :2P 001: 2P -50.096331825 Ry :3S 001: 3S -5.979788484 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 619.660 0.000 0.000 -619.660 :1S 002: 1S -860.211997984 Ry :2S 002: 2S -108.345159498 Ry :2PP002: 2P* -96.701610767 Ry :2P 002: 2P -94.014339777 Ry :3S 002: 3S -13.102534731 Ry :3PP002: 3P* -9.191511583 Ry :3P 002: 3P -8.822474610 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.620 0.000 0.000 97.620 :1S 003: 1S -289.310632039 Ry :2S 003: 2S -29.514668560 Ry :2PP003: 2P* -23.843315012 Ry :2P 003: 2P -23.572279323 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777225190 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.978617 0.000000 14883.118676 14889.097293 :RTO002: 2 38.999065 0.000000 34991.542939 35030.542004 :RTO003: 3 61.133482 0.000000 6037.072422 6098.205904 :RTO004: 4 23.386717 0.000000 439.212950 462.599667 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8245104 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0585963 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877592 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928346 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467260 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8289181 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0578021 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7880588 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929575 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467225 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005663 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003080 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001089 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000684 :DIS : CHARGE DISTANCE ( 0.0005663 for atom 1 spin 1) 0.0002629 :BIG check (qbig,qrms,qtot) 0.189D-03 0.232D-03 0.263D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95512 DISTAN 0.0002081 :CHARG: CLM CHARGE TOTAL 4.31733 DISTAN 0.0003645 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.418D+01 :INFO : Number of Memory Steps 8 Skipping 104 :INFO : Reduction 0.9632 Expected 0.2905 Next 0.2799 All 0.9535 :INFO : Bounds 0.581D-01 0.200D+00 0.357D+00 0.581D-01 :DIRM : MEMORY 8/8 RESCALE 4.176 RED 0.963 PRED 0.290 NEXT 0.280 :INFO : DMIXM and Projections 0.581D-01 0.280D+00 :DIRP : |BROYD|= 0.537D-03 |PRATT|= 0.186D-03 ANGLE= 24.5 DEGREES :DIRB : |BROYD|= 0.222D-02 |PRATT|= 0.907D-03 ANGLE= 25.0 DEGREES MSEC1 MIXING SCHEME WITH 0.058 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8289151 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0578325 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7880399 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929453 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467247 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.909619 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.370 0.000 0.000 174.370 partial forces :FOR003: 3.ATOM 2.964 0.000 0.000 -2.964 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.370 partial forces :FCA003: 3.ATOM 0.000 0.000 -2.964 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.370000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -2.964000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE588:588. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39241E+00 :EFG001: EFG = 0.97833 *10**21 V / m**2 V20 TOT/SRF= 0.84726 -0.02295 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48917 0.00000 0.00000 -0.48917 0.00000 0.00000 0.00000 -0.48917 0.00000 0.00000 -0.48917 0.00000 0.00000 0.00000 0.97833 0.00000 0.00000 0.97833 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17761E+00 :EFG002: EFG = -4.38210 *10**21 V / m**2 V20 TOT/SRF= -3.79501 -0.01405 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19105 0.00000 0.00000 2.19105 0.00000 0.00000 0.00000 2.19105 0.00000 0.00000 2.19105 0.00000 0.00000 0.00000 -4.38210 0.00000 0.00000 -4.38210 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10544E+00 :EFG003: EFG = -0.03733 *10**21 V / m**2 V20 TOT/SRF= -0.03233 -0.01072 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.01867 0.00000 0.00000 0.01867 0.00000 0.00000 0.00000 0.01867 0.00000 0.00000 0.01867 0.00000 0.00000 0.00000 -0.03733 0.00000 0.00000 -0.03733 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51441E+00 :EFG004: EFG = 1.30449 *10**21 V / m**2 V20 TOT/SRF= 1.12972 -0.01525 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65225 0.00000 0.00000 -0.65225 0.00000 0.00000 0.00000 -0.65225 0.00000 0.00000 -0.65225 0.00000 0.00000 0.00000 1.30449 0.00000 0.00000 1.30449 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 793.317 0.000 0.000 793.317 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.501 0.000 0.000 -100.501 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154501E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154501E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897108E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897108E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312297E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312297E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105825E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105825E-01 :DEN : DENSITY INTEGRALS = -7306.490696 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51871 0.20504 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28749 -0.51871 -0.76879 v5,v5c,v5x -0.51978 0.20504 -0.72483 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14895 0.74867 -0.59971 v5,v5c,v5x 0.14895 0.74867 -0.59971 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4935 E(BOTTOM)= -3.531 E(TOP)= -3.456 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4916160 -3.4916160 -3.4852277 -3.4852277 -3.4823790 :EIG00006: -3.4809673 -2.5412949 -2.5385495 -2.1098961 -2.1097325 :EIG00011: -2.1089307 -2.1089302 -2.1085734 -2.1085734 -2.1084950 :EIG00016: -2.1084950 -2.1071087 -2.1070949 -1.3819450 -1.3255625 :EIG00021: -1.1456671 -1.1456671 -1.1416692 -1.1413553 -1.1413553 :EIG00026: -1.1165944 -0.4273304 -0.3423620 -0.0393050 -0.0393050 :EIG00031: -0.0337730 0.0033150 0.0698808 0.0698808 0.1102438 :EIG00036: 0.1565741 0.1953336 0.1953336 0.2378530 0.2825326 :EIG00041: 0.2825326 0.3496216 0.3757010 0.3980368 0.4218764 :EIG00046: 0.4218764 0.4440240 0.4998620 0.6150681 0.6150681 :EIG00051: 0.6699464 0.6775733 0.7191397 0.7198290 0.7794537 :EIG00056: 0.7976777 0.8168871 0.8669016 0.8669016 0.8748783 :EIG00061: 0.8779438 0.8779438 0.9235893 0.9290600 1.0158223 :EIG00066: 1.0246032 1.0246032 1.1678946 1.2416957 1.2549715 :EIG00071: 1.2549715 1.2789987 1.4459646 1.4484296 1.4512311 :EIG00076: 1.4512311 1.4624530 1.4624530 1.5028758 1.5632687 :EIG00081: 1.6045998 1.6794525 1.7254631 1.7284313 1.7284313 :EIG00086: 1.7945905 1.8117867 1.8117867 1.8268870 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180968 0.227025 2.00000000 :BAN00039: 39 0.206013 0.283843 2.00000000 :BAN00040: 40 0.227199 0.284733 2.00000000 :BAN00041: 41 0.261981 0.316423 2.00000000 :BAN00042: 42 0.284064 0.352169 2.00000000 :BAN00043: 43 0.287881 0.387398 2.00000000 :BAN00044: 44 0.290987 0.398044 2.00000000 :BAN00045: 45 0.346951 0.422364 1.91140702 :BAN00046: 46 0.346951 0.422364 1.87397557 :BAN00047: 47 0.376782 0.508610 0.11842303 :BAN00048: 48 0.376981 0.523006 0.09619438 :BAN00049: 49 0.468661 0.615068 0.00000000 :BAN00050: 50 0.468661 0.615068 0.00000000 :BAN00051: 51 0.658986 0.741020 0.00000000 :BAN00052: 52 0.675921 0.760216 0.00000000 :BAN00053: 53 0.716562 0.785623 0.00000000 Energy to separate low and high energystates: -0.11217 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89854 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49503 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059374 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3936 6.4425 6.1881 0.0280 2.1280 4.3145 0.0000 1.3066 1.2549 1.1936 2.4330 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0904 -0.3910 6.0631 -3.4469 0.0733 -0.3786 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3032 0.1663 0.3794 0.1993 6.1149 0.3302 0.0219 0.2465 :VZZ001: EFG INSIDE SPHERE 1 = 0.921838 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788656 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1708 1.591410.0138 0.0104 0.5473 1.0442 0.0000 2.0029 2.0049 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0838 -0.3476 0.0107 -0.5224 9.9573 -2.1086 0.0003 -2.3607 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1770 1.5807 0.2032 0.0565 0.3120 0.0101 0.3280 :VZZ002: EFG INSIDE SPHERE 2 = -4.404595 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892862 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0320 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5350 5.6114 -1.1424 0.0056 -0.9328 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0960 0.0965 0.0798 0.1782 0.1357 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.029726 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346738 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2816 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1421 5.3196 0.0074 0.0096 0.1438 0.0019 0.1041 :VZZ004: EFG INSIDE SPHERE 4 = 1.323827 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.934866738 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4209813233 = 26.1941271849 sum_i Sigma_oo(i)*n(i)/2= 82.046070062 *n/2= 82.0515733147 :EORB -0.680684527508 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.386208821 Ry :2S 001: 2S -59.311654537 Ry :2PP001: 2P* -51.013757059 Ry :2P 001: 2P -50.096343404 Ry :3S 001: 3S -5.979770246 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 619.170 0.000 0.000 -619.170 :1S 002: 1S -860.211965220 Ry :2S 002: 2S -108.345130265 Ry :2PP002: 2P* -96.701580709 Ry :2P 002: 2P -94.014309827 Ry :3S 002: 3S -13.102519583 Ry :3PP002: 3P* -9.191496505 Ry :3P 002: 3P -8.822459775 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.558 0.000 0.000 97.558 :1S 003: 1S -289.310650792 Ry :2S 003: 2S -29.514688813 Ry :2PP003: 2P* -23.843335086 Ry :2P 003: 2P -23.572299408 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777251820 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.978367 0.000000 14883.119283 14889.097649 :RTO002: 2 38.999005 0.000000 34991.542831 35030.541835 :RTO003: 3 61.133580 0.000000 6037.072366 6098.205946 :RTO004: 4 23.386751 0.000000 439.212963 462.599714 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8246702 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0584409 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877960 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928616 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467377 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8289151 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0578325 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7880399 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929453 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467247 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004289 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002447 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000789 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000598 :DIS : CHARGE DISTANCE ( 0.0004289 for atom 1 spin 1) 0.0002031 :BIG check (qbig,qrms,qtot) 0.143D-03 0.178D-03 0.203D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95551 DISTAN 0.0001722 :CHARG: CLM CHARGE TOTAL 4.31733 DISTAN 0.0002939 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.417D+01 :INFO : Number of Memory Steps 8 Skipping 105 :INFO : Reduction 0.8171 Expected 0.2799 Next 0.2970 All 0.8072 :INFO : Bounds 0.720D-01 0.200D+00 0.337D+00 0.720D-01 :DIRM : MEMORY 8/8 RESCALE 4.166 RED 0.817 PRED 0.280 NEXT 0.297 :INFO : DMIXM and Projections 0.720D-01 0.297D+00 :DIRP : |BROYD|= 0.153D-02 |PRATT|= 0.190D-03 ANGLE= 23.3 DEGREES :DIRB : |BROYD|= 0.646D-02 |PRATT|= 0.907D-03 ANGLE= 25.7 DEGREES MSEC1 MIXING SCHEME WITH 0.072 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8289045 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0579211 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879795 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929136 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467335 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.909584 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.147 0.000 0.000 174.147 partial forces :FOR003: 3.ATOM 2.943 0.000 0.000 -2.943 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.147 partial forces :FCA003: 3.ATOM 0.000 0.000 -2.943 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.147000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -2.943000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE589:589. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39254E+00 :EFG001: EFG = 0.94770 *10**21 V / m**2 V20 TOT/SRF= 0.82073 -0.02287 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.47385 0.00000 0.00000 -0.47385 0.00000 0.00000 0.00000 -0.47385 0.00000 0.00000 -0.47385 0.00000 0.00000 0.00000 0.94770 0.00000 0.00000 0.94770 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17763E+00 :EFG002: EFG = -4.40349 *10**21 V / m**2 V20 TOT/SRF= -3.81353 -0.01411 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20174 0.00000 0.00000 2.20174 0.00000 0.00000 0.00000 2.20174 0.00000 0.00000 2.20174 0.00000 0.00000 0.00000 -4.40349 0.00000 0.00000 -4.40349 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10539E+00 :EFG003: EFG = -0.04081 *10**21 V / m**2 V20 TOT/SRF= -0.03534 -0.01080 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02040 0.00000 0.00000 0.02040 0.00000 0.00000 0.00000 0.02040 0.00000 0.00000 0.02040 0.00000 0.00000 0.00000 -0.04081 0.00000 0.00000 -0.04081 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51437E+00 :EFG004: EFG = 1.30445 *10**21 V / m**2 V20 TOT/SRF= 1.12969 -0.01522 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65223 0.00000 0.00000 -0.65223 0.00000 0.00000 0.00000 -0.65223 0.00000 0.00000 -0.65223 0.00000 0.00000 0.00000 1.30445 0.00000 0.00000 1.30445 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 791.597 0.000 0.000 791.597 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.353 0.000 0.000 -100.353 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4156772E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4156772E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3895854E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3895854E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312435E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312435E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105439E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105439E-01 :DEN : DENSITY INTEGRALS = -7306.491703 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51869 0.20499 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28745 -0.51869 -0.76876 v5,v5c,v5x -0.51984 0.20499 -0.72484 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14897 0.74868 -0.59971 v5,v5c,v5x 0.14897 0.74868 -0.59971 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4935 E(BOTTOM)= -3.531 E(TOP)= -3.456 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4916314 -3.4916314 -3.4852437 -3.4852437 -3.4821981 :EIG00006: -3.4807863 -2.5413459 -2.5386004 -2.1098726 -2.1097089 :EIG00011: -2.1089066 -2.1089061 -2.1085437 -2.1085437 -2.1084652 :EIG00016: -2.1084652 -2.1070771 -2.1070633 -1.3819881 -1.3256062 :EIG00021: -1.1457205 -1.1457205 -1.1417119 -1.1414089 -1.1414089 :EIG00026: -1.1166374 -0.4272827 -0.3423376 -0.0393470 -0.0393470 :EIG00031: -0.0338102 0.0032691 0.0698379 0.0698379 0.1102950 :EIG00036: 0.1565921 0.1954148 0.1954148 0.2378607 0.2825987 :EIG00041: 0.2825987 0.3497350 0.3757815 0.3980146 0.4219575 :EIG00046: 0.4219575 0.4440005 0.4998644 0.6150988 0.6150988 :EIG00051: 0.6699642 0.6775628 0.7191394 0.7198147 0.7794036 :EIG00056: 0.7976445 0.8168365 0.8668805 0.8668805 0.8748613 :EIG00061: 0.8779146 0.8779146 0.9235832 0.9291097 1.0158309 :EIG00066: 1.0246090 1.0246090 1.1678972 1.2417137 1.2549773 :EIG00071: 1.2549773 1.2789660 1.4459899 1.4484651 1.4512706 :EIG00076: 1.4512706 1.4624446 1.4624446 1.5028713 1.5633060 :EIG00081: 1.6046056 1.6794534 1.7254837 1.7284404 1.7284404 :EIG00086: 1.7945558 1.8117926 1.8117926 1.8269168 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181015 0.227047 2.00000000 :BAN00039: 39 0.206083 0.283919 2.00000000 :BAN00040: 40 0.227257 0.284791 2.00000000 :BAN00041: 41 0.262002 0.316464 2.00000000 :BAN00042: 42 0.284131 0.352282 2.00000000 :BAN00043: 43 0.287973 0.387471 2.00000000 :BAN00044: 44 0.291026 0.398022 2.00000000 :BAN00045: 45 0.347039 0.422445 1.91127151 :BAN00046: 46 0.347039 0.422445 1.87395252 :BAN00047: 47 0.376887 0.508642 0.11842631 :BAN00048: 48 0.377086 0.523032 0.09634966 :BAN00049: 49 0.468702 0.615099 0.00000000 :BAN00050: 50 0.468702 0.615099 0.00000000 :BAN00051: 51 0.658962 0.741025 0.00000000 :BAN00052: 52 0.675909 0.760205 0.00000000 :BAN00053: 53 0.716594 0.785607 0.00000000 Energy to separate low and high energystates: -0.11221 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89860 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49507 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.058956 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4425 6.1878 0.0280 2.1280 4.3144 0.0000 1.3062 1.2555 1.1940 2.4320 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0904 -0.3910 6.0631 -3.4469 0.0732 -0.3786 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3032 0.1663 0.3793 0.1993 6.1145 0.3302 0.0219 0.2465 :VZZ001: EFG INSIDE SPHERE 1 = 0.983807 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788767 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1708 1.591610.0138 0.0104 0.5473 1.0442 0.0000 2.0029 2.0049 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0838 -0.3476 0.0107 -0.5225 9.9573 -2.1086 0.0003 -2.3612 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1770 1.5809 0.2033 0.0565 0.3121 0.0101 0.3280 :VZZ002: EFG INSIDE SPHERE 2 = -4.405322 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892932 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1424 0.0056 -0.9327 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0960 0.0965 0.0799 0.1782 0.1357 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.030354 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346765 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1421 5.3196 0.0074 0.0096 0.1439 0.0019 0.1041 :VZZ004: EFG INSIDE SPHERE 4 = 1.323585 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.933751136 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4209813233 = 26.1941271849 sum_i Sigma_oo(i)*n(i)/2= 82.046070062 *n/2= 82.0515733147 :EORB -0.680684527508 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.386251956 Ry :2S 001: 2S -59.311688850 Ry :2PP001: 2P* -51.013793884 Ry :2P 001: 2P -50.096379972 Ry :3S 001: 3S -5.979725254 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 617.951 0.000 0.000 -617.951 :1S 002: 1S -860.211893888 Ry :2S 002: 2S -108.345066918 Ry :2PP002: 2P* -96.701515397 Ry :2P 002: 2P -94.014244773 Ry :3S 002: 3S -13.102491052 Ry :3PP002: 3P* -9.191468113 Ry :3P 002: 3P -8.822431975 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.428 0.000 0.000 97.428 :1S 003: 1S -289.310695658 Ry :2S 003: 2S -29.514737944 Ry :2PP003: 2P* -23.843383704 Ry :2P 003: 2P -23.572348055 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777316352 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.977683 0.000000 14883.120944 14889.098627 :RTO002: 2 38.998993 0.000000 34991.542663 35030.541655 :RTO003: 3 61.133826 0.000000 6037.072209 6098.206035 :RTO004: 4 23.386836 0.000000 439.213001 462.599837 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8250898 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0580222 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879077 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929315 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467651 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8289045 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0579211 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879795 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929136 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467335 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002469 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000636 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000252 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000386 :DIS : CHARGE DISTANCE ( 0.0002469 for atom 1 spin 1) 0.0000936 :BIG check (qbig,qrms,qtot) 0.823D-04 0.916D-04 0.936D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95660 DISTAN 0.0000858 :CHARG: CLM CHARGE TOTAL 4.31732 DISTAN 0.0001117 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.409D+01 :INFO : Number of Memory Steps 8 Skipping 106 :INFO : Reduction 0.4430 Expected 0.2970 Next 0.6672 All 0.3857 :INFO : Bounds 0.144D+00 0.200D+00 0.150D+00 0.144D+00 :DIRM : MEMORY 8/8 RESCALE 4.094 RED 0.443 PRED 0.297 NEXT 0.667 :INFO : DMIXM and Projections 0.144D+00 0.667D+00 :DIRP : |BROYD|= 0.590D-03 |PRATT|= 0.186D-03 ANGLE= 27.6 DEGREES :DIRB : |BROYD|= 0.244D-02 |PRATT|= 0.699D-03 ANGLE= 42.0 DEGREES MSEC1 MIXING SCHEME WITH 0.144 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8289048 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0579394 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879532 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929124 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467426 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.909493 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 173.646 0.000 0.000 173.646 partial forces :FOR003: 3.ATOM 2.925 0.000 0.000 -2.925 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 173.646 partial forces :FCA003: 3.ATOM 0.000 0.000 -2.925 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 173.646000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -2.925000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE590:590. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39253E+00 :EFG001: EFG = 0.93841 *10**21 V / m**2 V20 TOT/SRF= 0.81268 -0.02287 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.46920 0.00000 0.00000 -0.46920 0.00000 0.00000 0.00000 -0.46920 0.00000 0.00000 -0.46920 0.00000 0.00000 0.00000 0.93841 0.00000 0.00000 0.93841 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17762E+00 :EFG002: EFG = -4.41183 *10**21 V / m**2 V20 TOT/SRF= -3.82076 -0.01415 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20592 0.00000 0.00000 2.20592 0.00000 0.00000 0.00000 2.20592 0.00000 0.00000 2.20592 0.00000 0.00000 0.00000 -4.41183 0.00000 0.00000 -4.41183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10540E+00 :EFG003: EFG = -0.04223 *10**21 V / m**2 V20 TOT/SRF= -0.03657 -0.01082 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02111 0.00000 0.00000 0.02111 0.00000 0.00000 0.00000 0.02111 0.00000 0.00000 0.02111 0.00000 0.00000 0.00000 -0.04223 0.00000 0.00000 -0.04223 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51439E+00 :EFG004: EFG = 1.30426 *10**21 V / m**2 V20 TOT/SRF= 1.12952 -0.01521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65213 0.00000 0.00000 -0.65213 0.00000 0.00000 0.00000 -0.65213 0.00000 0.00000 -0.65213 0.00000 0.00000 0.00000 1.30426 0.00000 0.00000 1.30426 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 792.201 0.000 0.000 792.201 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.537 0.000 0.000 -100.537 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4159409E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4159409E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3895930E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3895930E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312475E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312475E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105296E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105296E-01 :DEN : DENSITY INTEGRALS = -7306.490226 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51874 0.20502 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28748 -0.51874 -0.76874 v5,v5c,v5x -0.51982 0.20502 -0.72484 :VZERY:v0,v0c,v0x -0.71389 0.00000 -0.71389 v5,v5c,v5x -0.71389 0.00000 -0.71389 :VZERX:v0,v0c,v0x 0.14897 0.74869 -0.59972 v5,v5c,v5x 0.14897 0.74869 -0.59972 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4935 E(BOTTOM)= -3.531 E(TOP)= -3.456 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4916718 -3.4916718 -3.4852841 -3.4852841 -3.4821689 :EIG00006: -3.4807571 -2.5413340 -2.5385887 -2.1098975 -2.1097339 :EIG00011: -2.1089314 -2.1089309 -2.1085659 -2.1085659 -2.1084875 :EIG00016: -2.1084875 -2.1070987 -2.1070849 -1.3819654 -1.3255825 :EIG00021: -1.1457095 -1.1457095 -1.1416991 -1.1413980 -1.1413980 :EIG00026: -1.1166236 -0.4272980 -0.3423522 -0.0393238 -0.0393238 :EIG00031: -0.0337931 0.0032902 0.0698613 0.0698613 0.1102909 :EIG00036: 0.1565694 0.1954090 0.1954090 0.2378222 0.2825886 :EIG00041: 0.2825886 0.3497409 0.3757869 0.3979691 0.4219534 :EIG00046: 0.4219534 0.4439545 0.4998610 0.6150923 0.6150923 :EIG00051: 0.6699609 0.6775677 0.7191188 0.7198171 0.7794140 :EIG00056: 0.7976528 0.8168456 0.8668859 0.8668859 0.8748685 :EIG00061: 0.8779217 0.8779217 0.9235923 0.9291098 1.0158338 :EIG00066: 1.0246032 1.0246032 1.1678945 1.2417105 1.2549762 :EIG00071: 1.2549762 1.2789752 1.4459752 1.4484561 1.4512686 :EIG00076: 1.4512686 1.4624477 1.4624477 1.5028705 1.5633041 :EIG00081: 1.6046104 1.6794580 1.7254810 1.7284395 1.7284395 :EIG00086: 1.7945757 1.8117882 1.8117882 1.8269154 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181000 0.227030 2.00000000 :BAN00039: 39 0.206075 0.283918 2.00000000 :BAN00040: 40 0.227241 0.284789 2.00000000 :BAN00041: 41 0.261970 0.316439 2.00000000 :BAN00042: 42 0.284116 0.352287 2.00000000 :BAN00043: 43 0.287967 0.387476 2.00000000 :BAN00044: 44 0.291017 0.397976 2.00000000 :BAN00045: 45 0.347036 0.422441 1.91122644 :BAN00046: 46 0.347036 0.422441 1.87397472 :BAN00047: 47 0.376888 0.508634 0.11841237 :BAN00048: 48 0.377086 0.523020 0.09638648 :BAN00049: 49 0.468682 0.615092 0.00000000 :BAN00050: 50 0.468682 0.615092 0.00000000 :BAN00051: 51 0.658965 0.741027 0.00000000 :BAN00052: 52 0.675914 0.760208 0.00000000 :BAN00053: 53 0.716587 0.785610 0.00000000 Energy to separate low and high energystates: -0.11219 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89859 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49506 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.058989 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4425 6.1878 0.0280 2.1280 4.3144 0.0000 1.3061 1.2558 1.1941 2.4318 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0904 -0.3910 6.0631 -3.4469 0.0732 -0.3786 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3032 0.1663 0.3793 0.1993 6.1146 0.3302 0.0219 0.2465 :VZZ001: EFG INSIDE SPHERE 1 = 1.005020 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788787 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1708 1.591610.0138 0.0104 0.5473 1.0443 0.0000 2.0029 2.0049 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0838 -0.3476 0.0107 -0.5225 9.9573 -2.1086 0.0003 -2.3613 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1770 1.5809 0.2033 0.0565 0.3120 0.0101 0.3280 :VZZ002: EFG INSIDE SPHERE 2 = -4.404301 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892924 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5350 5.6114 -1.1424 0.0056 -0.9327 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0960 0.0965 0.0799 0.1782 0.1357 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.030433 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346753 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1421 5.3196 0.0074 0.0096 0.1439 0.0019 0.1041 :VZZ004: EFG INSIDE SPHERE 4 = 1.323975 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.934242138 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4209813233 = 26.1941271849 sum_i Sigma_oo(i)*n(i)/2= 82.046070062 *n/2= 82.0515733147 :EORB -0.680684527508 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.386273256 Ry :2S 001: 2S -59.311713944 Ry :2PP001: 2P* -51.013818644 Ry :2P 001: 2P -50.096404756 Ry :3S 001: 3S -5.979743082 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.208 0.000 0.000 -618.208 :1S 002: 1S -860.211917825 Ry :2S 002: 2S -108.345089543 Ry :2PP002: 2P* -96.701538132 Ry :2P 002: 2P -94.014267492 Ry :3S 002: 3S -13.102514686 Ry :3PP002: 3P* -9.191491700 Ry :3P 002: 3P -8.822455564 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.495 0.000 0.000 97.495 :1S 003: 1S -289.310678631 Ry :2S 003: 2S -29.514722407 Ry :2PP003: 2P* -23.843367964 Ry :2P 003: 2P -23.572332329 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777297565 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.977661 0.000000 14883.121070 14889.098731 :RTO002: 2 38.999365 0.000000 34991.542853 35030.542218 :RTO003: 3 61.133772 0.000000 6037.072164 6098.205936 :RTO004: 4 23.386828 0.000000 439.213011 462.599838 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8250222 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0580559 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879279 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929239 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467526 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8289048 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0579394 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879532 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929124 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467426 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003109 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000253 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000150 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000180 :DIS : CHARGE DISTANCE ( 0.0003109 for atom 1 spin 1) 0.0000923 :BIG check (qbig,qrms,qtot) 0.104D-03 0.111D-03 0.923D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95688 DISTAN 0.0000552 :CHARG: CLM CHARGE TOTAL 4.31732 DISTAN 0.0000907 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.408D+01 :INFO : Number of Memory Steps 8 Skipping 107 :INFO : Reduction 0.7327 Expected 0.6672 Next 0.2947 All 0.8014 :INFO : Bounds 0.180D+00 0.200D+00 0.339D+00 0.180D+00 :DIRM : MEMORY 8/8 RESCALE 4.078 RED 0.733 PRED 0.667 NEXT 0.295 :INFO : DMIXM and Projections 0.180D+00 0.295D+00 :DIRP : |BROYD|= 0.147D-02 |PRATT|= 0.149D-03 ANGLE= 43.8 DEGREES :DIRB : |BROYD|= 0.587D-02 |PRATT|= 0.699D-03 ANGLE= 77.9 DEGREES MSEC1 MIXING SCHEME WITH 0.180 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8288291 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0580443 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878795 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929061 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467555 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.909503 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 173.993 0.000 0.000 173.993 partial forces :FOR003: 3.ATOM 3.042 0.000 0.000 -3.042 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 173.993 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.042 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 173.993000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.042000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE591:591. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39257E+00 :EFG001: EFG = 0.91545 *10**21 V / m**2 V20 TOT/SRF= 0.79280 -0.02284 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.45772 0.00000 0.00000 -0.45772 0.00000 0.00000 0.00000 -0.45772 0.00000 0.00000 -0.45772 0.00000 0.00000 0.00000 0.91545 0.00000 0.00000 0.91545 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17760E+00 :EFG002: EFG = -4.43172 *10**21 V / m**2 V20 TOT/SRF= -3.83799 -0.01421 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21586 0.00000 0.00000 2.21586 0.00000 0.00000 0.00000 2.21586 0.00000 0.00000 2.21586 0.00000 0.00000 0.00000 -4.43172 0.00000 0.00000 -4.43172 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10539E+00 :EFG003: EFG = -0.04523 *10**21 V / m**2 V20 TOT/SRF= -0.03917 -0.01087 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02261 0.00000 0.00000 0.02261 0.00000 0.00000 0.00000 0.02261 0.00000 0.00000 0.02261 0.00000 0.00000 0.00000 -0.04523 0.00000 0.00000 -0.04523 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51439E+00 :EFG004: EFG = 1.30379 *10**21 V / m**2 V20 TOT/SRF= 1.12911 -0.01519 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65189 0.00000 0.00000 -0.65189 0.00000 0.00000 0.00000 -0.65189 0.00000 0.00000 -0.65189 0.00000 0.00000 0.00000 1.30379 0.00000 0.00000 1.30379 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 792.865 0.000 0.000 792.865 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.599 0.000 0.000 -100.599 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4167735E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4167735E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3896537E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3896537E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312538E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312538E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105042E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105042E-01 :DEN : DENSITY INTEGRALS = -7306.490027 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51879 0.20502 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28747 -0.51879 -0.76868 v5,v5c,v5x -0.51982 0.20502 -0.72484 :VZERY:v0,v0c,v0x -0.71389 0.00000 -0.71389 v5,v5c,v5x -0.71389 0.00000 -0.71389 :VZERX:v0,v0c,v0x 0.14897 0.74869 -0.59972 v5,v5c,v5x 0.14897 0.74869 -0.59972 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4935 E(BOTTOM)= -3.531 E(TOP)= -3.456 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4916588 -3.4916588 -3.4852711 -3.4852711 -3.4819912 :EIG00006: -3.4805791 -2.5413434 -2.5385981 -2.1099536 -2.1097900 :EIG00011: -2.1089871 -2.1089867 -2.1086160 -2.1086160 -2.1085376 :EIG00016: -2.1085376 -2.1071474 -2.1071336 -1.3819660 -1.3255828 :EIG00021: -1.1457211 -1.1457211 -1.1417045 -1.1414097 -1.1414097 :EIG00026: -1.1166286 -0.4273049 -0.3423686 -0.0393238 -0.0393238 :EIG00031: -0.0337961 0.0032873 0.0698609 0.0698609 0.1103139 :EIG00036: 0.1565682 0.1954616 0.1954616 0.2378233 0.2826187 :EIG00041: 0.2826187 0.3498413 0.3758629 0.3979629 0.4220161 :EIG00046: 0.4220161 0.4439486 0.4998599 0.6151161 0.6151161 :EIG00051: 0.6699577 0.6775715 0.7191112 0.7198095 0.7794027 :EIG00056: 0.7976470 0.8168328 0.8668810 0.8668810 0.8748663 :EIG00061: 0.8779146 0.8779146 0.9235965 0.9291396 1.0158415 :EIG00066: 1.0245968 1.0245968 1.1678914 1.2417117 1.2549738 :EIG00071: 1.2549738 1.2789695 1.4459733 1.4484535 1.4512863 :EIG00076: 1.4512863 1.4624442 1.4624442 1.5028649 1.5633151 :EIG00081: 1.6046129 1.6794594 1.7254835 1.7284402 1.7284402 :EIG00086: 1.7945777 1.8117815 1.8117815 1.8269292 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181007 0.227024 2.00000000 :BAN00039: 39 0.206117 0.283982 2.00000000 :BAN00040: 40 0.227271 0.284835 2.00000000 :BAN00041: 41 0.261983 0.316474 2.00000000 :BAN00042: 42 0.284162 0.352388 2.00000000 :BAN00043: 43 0.288023 0.387545 2.00000000 :BAN00044: 44 0.291019 0.397970 2.00000000 :BAN00045: 45 0.347117 0.422504 1.91112642 :BAN00046: 46 0.347117 0.422504 1.87395158 :BAN00047: 47 0.376987 0.508661 0.11839289 :BAN00048: 48 0.377186 0.523039 0.09652910 :BAN00049: 49 0.468726 0.615116 0.00000000 :BAN00050: 50 0.468726 0.615116 0.00000000 :BAN00051: 51 0.658953 0.741037 0.00000000 :BAN00052: 52 0.675915 0.760206 0.00000000 :BAN00053: 53 0.716588 0.785607 0.00000000 Energy to separate low and high energystates: -0.11219 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89863 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49510 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.058431 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4425 6.1873 0.0280 2.1280 4.3144 0.0000 1.3058 1.2562 1.1944 2.4309 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4469 0.0732 -0.3786 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3032 0.1663 0.3793 0.1993 6.1140 0.3303 0.0219 0.2465 :VZZ001: EFG INSIDE SPHERE 1 = 1.057108 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.789001 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1708 1.591810.0138 0.0104 0.5474 1.0444 0.0000 2.0029 2.0049 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0838 -0.3476 0.0107 -0.5226 9.9573 -2.1087 0.0003 -2.3618 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1770 1.5811 0.2033 0.0565 0.3121 0.0101 0.3281 :VZZ002: EFG INSIDE SPHERE 2 = -4.405501 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892967 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0235 0.0321 0.0358 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1424 0.0056 -0.9327 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0960 0.0965 0.0799 0.1783 0.1358 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.030822 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346763 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1422 5.3196 0.0074 0.0096 0.1439 0.0019 0.1042 :VZZ004: EFG INSIDE SPHERE 4 = 1.324005 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.933827890 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4209813233 = 26.1941271849 sum_i Sigma_oo(i)*n(i)/2= 82.046070062 *n/2= 82.0515733147 :EORB -0.680684527508 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.386182715 Ry :2S 001: 2S -59.311635987 Ry :2PP001: 2P* -51.013739019 Ry :2P 001: 2P -50.096325274 Ry :3S 001: 3S -5.979674389 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.472 0.000 0.000 -618.472 :1S 002: 1S -860.211990892 Ry :2S 002: 2S -108.345154588 Ry :2PP002: 2P* -96.701604394 Ry :2P 002: 2P -94.014333590 Ry :3S 002: 3S -13.102568772 Ry :3PP002: 3P* -9.191545574 Ry :3P 002: 3P -8.822509206 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.460 0.000 0.000 97.460 :1S 003: 1S -289.310685432 Ry :2S 003: 2S -29.514729151 Ry :2PP003: 2P* -23.843374659 Ry :2P 003: 2P -23.572339027 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777308859 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.977305 0.000000 14883.120775 14889.098080 :RTO002: 2 39.000153 0.000000 34991.543478 35030.543631 :RTO003: 3 61.133853 0.000000 6037.072144 6098.205998 :RTO004: 4 23.386870 0.000000 439.213025 462.599895 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8256057 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0574972 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7881413 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929666 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467634 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8288291 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0580443 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878795 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929061 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467555 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004031 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002332 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000483 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000125 :DIS : CHARGE DISTANCE ( 0.0004031 for atom 1 spin 1) 0.0001743 :BIG check (qbig,qrms,qtot) 0.134D-03 0.166D-03 0.174D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95728 DISTAN 0.0000950 :CHARG: CLM CHARGE TOTAL 4.31732 DISTAN 0.0001911 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.410D+01 :INFO : Number of Memory Steps 8 Skipping 108 :INFO : Reduction 1.9235 Expected 0.2947 Next 0.0812 All 2.0915 :INFO : Bounds 0.899D-01 0.200D+00 0.123D+01 0.899D-01 :DIRM : MEMORY 8/8 RESCALE 4.098 RED 1.924 PRED 0.295 NEXT 0.081 :INFO : DMIXM and Projections 0.899D-01 0.812D-01 :DIRP : |BROYD|= 0.150D-03 |PRATT|= 0.129D-03 ANGLE= 42.6 DEGREES :DIRB : |BROYD|= 0.776D-03 |PRATT|= 0.731D-03 ANGLE= 27.1 DEGREES MSEC1 MIXING SCHEME WITH 0.090 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8288306 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0580245 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878960 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929096 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467546 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.909374 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.393 0.000 0.000 174.393 partial forces :FOR003: 3.ATOM 3.139 0.000 0.000 -3.139 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.393 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.139 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.393000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.139000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE592:592. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39254E+00 :EFG001: EFG = 0.92178 *10**21 V / m**2 V20 TOT/SRF= 0.79828 -0.02285 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.46089 0.00000 0.00000 -0.46089 0.00000 0.00000 0.00000 -0.46089 0.00000 0.00000 -0.46089 0.00000 0.00000 0.00000 0.92178 0.00000 0.00000 0.92178 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17760E+00 :EFG002: EFG = -4.42932 *10**21 V / m**2 V20 TOT/SRF= -3.83590 -0.01420 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21466 0.00000 0.00000 2.21466 0.00000 0.00000 0.00000 2.21466 0.00000 0.00000 2.21466 0.00000 0.00000 0.00000 -4.42932 0.00000 0.00000 -4.42932 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10540E+00 :EFG003: EFG = -0.04502 *10**21 V / m**2 V20 TOT/SRF= -0.03899 -0.01086 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02251 0.00000 0.00000 0.02251 0.00000 0.00000 0.00000 0.02251 0.00000 0.00000 0.02251 0.00000 0.00000 0.00000 -0.04502 0.00000 0.00000 -0.04502 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51440E+00 :EFG004: EFG = 1.30383 *10**21 V / m**2 V20 TOT/SRF= 1.12915 -0.01519 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65192 0.00000 0.00000 -0.65192 0.00000 0.00000 0.00000 -0.65192 0.00000 0.00000 -0.65192 0.00000 0.00000 0.00000 1.30383 0.00000 0.00000 1.30383 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 793.279 0.000 0.000 793.279 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.599 0.000 0.000 -100.599 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4168048E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4168048E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3896840E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3896840E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312546E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312546E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105070E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105070E-01 :DEN : DENSITY INTEGRALS = -7306.490524 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51880 0.20503 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28748 -0.51880 -0.76868 v5,v5c,v5x -0.51981 0.20503 -0.72484 :VZERY:v0,v0c,v0x -0.71389 0.00000 -0.71389 v5,v5c,v5x -0.71389 0.00000 -0.71389 :VZERX:v0,v0c,v0x 0.14897 0.74869 -0.59972 v5,v5c,v5x 0.14897 0.74869 -0.59972 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4935 E(BOTTOM)= -3.531 E(TOP)= -3.456 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4916613 -3.4916613 -3.4852736 -3.4852736 -3.4820237 :EIG00006: -3.4806117 -2.5413337 -2.5385885 -2.1099480 -2.1097843 :EIG00011: -2.1089815 -2.1089810 -2.1086111 -2.1086111 -2.1085326 :EIG00016: -2.1085326 -2.1071427 -2.1071289 -1.3819567 -1.3255735 :EIG00021: -1.1457110 -1.1457110 -1.1416960 -1.1413996 -1.1413996 :EIG00026: -1.1166200 -0.4273123 -0.3423712 -0.0393146 -0.0393146 :EIG00031: -0.0337882 0.0032968 0.0698700 0.0698700 0.1103056 :EIG00036: 0.1565633 0.1954463 0.1954463 0.2378175 0.2826067 :EIG00041: 0.2826067 0.3498191 0.3758477 0.3979615 0.4220007 :EIG00046: 0.4220007 0.4439472 0.4998604 0.6151108 0.6151108 :EIG00051: 0.6699552 0.6775735 0.7191093 0.7198123 0.7794125 :EIG00056: 0.7976538 0.8168426 0.8668852 0.8668852 0.8748711 :EIG00061: 0.8779205 0.8779205 0.9235988 0.9291303 1.0158398 :EIG00066: 1.0245964 1.0245964 1.1678914 1.2417103 1.2549738 :EIG00071: 1.2549738 1.2789767 1.4459686 1.4484479 1.4512792 :EIG00076: 1.4512792 1.4624468 1.4624468 1.5028657 1.5633088 :EIG00081: 1.6046126 1.6794598 1.7254792 1.7284388 1.7284388 :EIG00086: 1.7945862 1.8117813 1.8117813 1.8269230 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180998 0.227020 2.00000000 :BAN00039: 39 0.206104 0.283968 2.00000000 :BAN00040: 40 0.227260 0.284826 2.00000000 :BAN00041: 41 0.261975 0.316463 2.00000000 :BAN00042: 42 0.284148 0.352365 2.00000000 :BAN00043: 43 0.288005 0.387532 2.00000000 :BAN00044: 44 0.291012 0.397969 2.00000000 :BAN00045: 45 0.347099 0.422488 1.91114743 :BAN00046: 46 0.347099 0.422488 1.87395933 :BAN00047: 47 0.376966 0.508655 0.11839135 :BAN00048: 48 0.377165 0.523034 0.09650189 :BAN00049: 49 0.468715 0.615111 0.00000000 :BAN00050: 50 0.468715 0.615111 0.00000000 :BAN00051: 51 0.658958 0.741036 0.00000000 :BAN00052: 52 0.675918 0.760209 0.00000000 :BAN00053: 53 0.716582 0.785611 0.00000000 Energy to separate low and high energystates: -0.11218 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89862 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49509 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.058533 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4425 6.1874 0.0280 2.1280 4.3144 0.0000 1.3058 1.2561 1.1943 2.4311 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4469 0.0732 -0.3786 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3032 0.1663 0.3793 0.1993 6.1141 0.3303 0.0219 0.2465 :VZZ001: EFG INSIDE SPHERE 1 = 1.047611 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788966 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1708 1.591710.0138 0.0104 0.5474 1.0444 0.0000 2.0029 2.0049 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0838 -0.3476 0.0107 -0.5225 9.9573 -2.1086 0.0003 -2.3617 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1770 1.5810 0.2033 0.0565 0.3121 0.0101 0.3281 :VZZ002: EFG INSIDE SPHERE 2 = -4.405078 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892954 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0235 0.0321 0.0358 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5350 5.6114 -1.1424 0.0056 -0.9327 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0960 0.0965 0.0799 0.1782 0.1358 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.030726 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346758 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1422 5.3196 0.0074 0.0096 0.1439 0.0019 0.1042 :VZZ004: EFG INSIDE SPHERE 4 = 1.324100 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.933862366 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4209813233 = 26.1941271849 sum_i Sigma_oo(i)*n(i)/2= 82.046070062 *n/2= 82.0515733147 :EORB -0.680684527508 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.386175401 Ry :2S 001: 2S -59.311632365 Ry :2PP001: 2P* -51.013734672 Ry :2P 001: 2P -50.096320996 Ry :3S 001: 3S -5.979686101 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.725 0.000 0.000 -618.725 :1S 002: 1S -860.211983141 Ry :2S 002: 2S -108.345147742 Ry :2PP002: 2P* -96.701597427 Ry :2P 002: 2P -94.014326639 Ry :3S 002: 3S -13.102563140 Ry :3PP002: 3P* -9.191540003 Ry :3P 002: 3P -8.822503678 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.453 0.000 0.000 97.453 :1S 003: 1S -289.310676424 Ry :2S 003: 2S -29.514719660 Ry :2PP003: 2P* -23.843365221 Ry :2P 003: 2P -23.572329586 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777298693 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.977442 0.000000 14883.120393 14889.097835 :RTO002: 2 39.000062 0.000000 34991.543302 35030.543364 :RTO003: 3 61.133808 0.000000 6037.072157 6098.205965 :RTO004: 4 23.386862 0.000000 439.213023 462.599885 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8255070 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0575992 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7881069 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929533 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467584 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8288306 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0580245 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878960 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929096 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467546 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003131 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001884 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000351 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000115 :DIS : CHARGE DISTANCE ( 0.0003131 for atom 1 spin 1) 0.0001371 :BIG check (qbig,qrms,qtot) 0.104D-03 0.130D-03 0.137D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95719 DISTAN 0.0000814 :CHARG: CLM CHARGE TOTAL 4.31732 DISTAN 0.0001603 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.412D+01 :INFO : Number of Memory Steps 8 Skipping 109 :INFO : Reduction 0.8481 Expected 0.0812 Next 0.0424 All 0.8391 :INFO : Bounds 0.107D+00 0.200D+00 0.236D+01 0.107D+00 :DIRM : MEMORY 8/8 RESCALE 4.115 RED 0.848 PRED 0.081 NEXT 0.042 :INFO : DMIXM and Projections 0.107D+00 0.424D-01 :DIRP : |BROYD|= 0.428D-03 |PRATT|= 0.132D-03 ANGLE= 34.2 DEGREES :DIRB : |BROYD|= 0.220D-02 |PRATT|= 0.731D-03 ANGLE= 24.2 DEGREES MSEC1 MIXING SCHEME WITH 0.107 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8288358 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0579803 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879385 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929140 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467493 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.909398 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.554 0.000 0.000 174.554 partial forces :FOR003: 3.ATOM 3.146 0.000 0.000 -3.146 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.554 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.146 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.554000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.146000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE593:593. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39251E+00 :EFG001: EFG = 0.93739 *10**21 V / m**2 V20 TOT/SRF= 0.81180 -0.02285 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.46869 0.00000 0.00000 -0.46869 0.00000 0.00000 0.00000 -0.46869 0.00000 0.00000 -0.46869 0.00000 0.00000 0.00000 0.93739 0.00000 0.00000 0.93739 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17760E+00 :EFG002: EFG = -4.42183 *10**21 V / m**2 V20 TOT/SRF= -3.82942 -0.01418 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21091 0.00000 0.00000 2.21091 0.00000 0.00000 0.00000 2.21091 0.00000 0.00000 2.21091 0.00000 0.00000 0.00000 -4.42183 0.00000 0.00000 -4.42183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10541E+00 :EFG003: EFG = -0.04423 *10**21 V / m**2 V20 TOT/SRF= -0.03830 -0.01083 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02211 0.00000 0.00000 0.02211 0.00000 0.00000 0.00000 0.02211 0.00000 0.00000 0.02211 0.00000 0.00000 0.00000 -0.04423 0.00000 0.00000 -0.04423 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51441E+00 :EFG004: EFG = 1.30405 *10**21 V / m**2 V20 TOT/SRF= 1.12934 -0.01520 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65202 0.00000 0.00000 -0.65202 0.00000 0.00000 0.00000 -0.65202 0.00000 0.00000 -0.65202 0.00000 0.00000 0.00000 1.30405 0.00000 0.00000 1.30405 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 793.605 0.000 0.000 793.605 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.495 0.000 0.000 -100.495 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4167410E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4167410E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897305E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897305E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312563E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312563E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105159E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105159E-01 :DEN : DENSITY INTEGRALS = -7306.492380 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51879 0.20504 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28748 -0.51879 -0.76869 v5,v5c,v5x -0.51980 0.20504 -0.72484 :VZERY:v0,v0c,v0x -0.71389 0.00000 -0.71389 v5,v5c,v5x -0.71389 0.00000 -0.71389 :VZERX:v0,v0c,v0x 0.14897 0.74869 -0.59972 v5,v5c,v5x 0.14897 0.74869 -0.59972 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4935 E(BOTTOM)= -3.531 E(TOP)= -3.456 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4916481 -3.4916481 -3.4852602 -3.4852602 -3.4820919 :EIG00006: -3.4806799 -2.5413245 -2.5385793 -2.1099203 -2.1097566 :EIG00011: -2.1089539 -2.1089534 -2.1085858 -2.1085858 -2.1085074 :EIG00016: -2.1085074 -2.1071182 -2.1071044 -1.3819526 -1.3255696 :EIG00021: -1.1457008 -1.1457008 -1.1416890 -1.1413893 -1.1413893 :EIG00026: -1.1166134 -0.4273146 -0.3423665 -0.0393107 -0.0393107 :EIG00031: -0.0337834 0.0033020 0.0698738 0.0698738 0.1102954 :EIG00036: 0.1565669 0.1954248 0.1954248 0.2378259 0.2825929 :EIG00041: 0.2825929 0.3497791 0.3758196 0.3979797 0.4219775 :EIG00046: 0.4219775 0.4439654 0.4998636 0.6151055 0.6151055 :EIG00051: 0.6699540 0.6775741 0.7191163 0.7198155 0.7794229 :EIG00056: 0.7976604 0.8168534 0.8668895 0.8668895 0.8748756 :EIG00061: 0.8779267 0.8779267 0.9235986 0.9291155 1.0158356 :EIG00066: 1.0245994 1.0245994 1.1678936 1.2417111 1.2549753 :EIG00071: 1.2549753 1.2789837 1.4459691 1.4484446 1.4512694 :EIG00076: 1.4512694 1.4624503 1.4624503 1.5028676 1.5633008 :EIG00081: 1.6046105 1.6794584 1.7254739 1.7284374 1.7284374 :EIG00086: 1.7945906 1.8117842 1.8117842 1.8269135 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180992 0.227022 2.00000000 :BAN00039: 39 0.206087 0.283945 2.00000000 :BAN00040: 40 0.227249 0.284812 2.00000000 :BAN00041: 41 0.261978 0.316457 2.00000000 :BAN00042: 42 0.284131 0.352326 2.00000000 :BAN00043: 43 0.287980 0.387506 2.00000000 :BAN00044: 44 0.291009 0.397987 2.00000000 :BAN00045: 45 0.347071 0.422465 1.91120514 :BAN00046: 46 0.347071 0.422465 1.87396761 :BAN00047: 47 0.376932 0.508648 0.11840108 :BAN00048: 48 0.377131 0.523031 0.09644201 :BAN00049: 49 0.468706 0.615105 0.00000000 :BAN00050: 50 0.468706 0.615105 0.00000000 :BAN00051: 51 0.658964 0.741034 0.00000000 :BAN00052: 52 0.675919 0.760211 0.00000000 :BAN00053: 53 0.716577 0.785614 0.00000000 Energy to separate low and high energystates: -0.11217 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89861 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49508 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.058698 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4425 6.1875 0.0280 2.1280 4.3145 0.0000 1.3060 1.2559 1.1942 2.4314 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0904 -0.3910 6.0631 -3.4469 0.0732 -0.3786 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3032 0.1663 0.3794 0.1993 6.1143 0.3302 0.0219 0.2465 :VZZ001: EFG INSIDE SPHERE 1 = 1.022217 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788892 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1708 1.591710.0138 0.0104 0.5474 1.0443 0.0000 2.0029 2.0049 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0838 -0.3476 0.0107 -0.5225 9.9573 -2.1086 0.0003 -2.3615 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1770 1.5810 0.2033 0.0565 0.3121 0.0101 0.3280 :VZZ002: EFG INSIDE SPHERE 2 = -4.404768 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892936 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5350 5.6114 -1.1424 0.0056 -0.9327 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0960 0.0965 0.0799 0.1782 0.1358 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.030546 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346756 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1421 5.3196 0.0074 0.0096 0.1439 0.0019 0.1042 :VZZ004: EFG INSIDE SPHERE 4 = 1.324085 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.933573511 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4209813233 = 26.1941271849 sum_i Sigma_oo(i)*n(i)/2= 82.046070062 *n/2= 82.0515733147 :EORB -0.680684527508 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.386157312 Ry :2S 001: 2S -59.311618553 Ry :2PP001: 2P* -51.013719869 Ry :2P 001: 2P -50.096306292 Ry :3S 001: 3S -5.979698606 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.958 0.000 0.000 -618.958 :1S 002: 1S -860.211946906 Ry :2S 002: 2S -108.345114906 Ry :2PP002: 2P* -96.701564078 Ry :2P 002: 2P -94.014293360 Ry :3S 002: 3S -13.102535820 Ry :3PP002: 3P* -9.191512843 Ry :3P 002: 3P -8.822476665 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.394 0.000 0.000 97.394 :1S 003: 1S -289.310670281 Ry :2S 003: 2S -29.514712407 Ry :2PP003: 2P* -23.843358103 Ry :2P 003: 2P -23.572322459 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777292219 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.977669 0.000000 14883.119719 14889.097388 :RTO002: 2 38.999669 0.000000 34991.542833 35030.542502 :RTO003: 3 61.133764 0.000000 6037.072185 6098.205949 :RTO004: 4 23.386854 0.000000 439.213017 462.599871 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8253651 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0577647 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7880324 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929357 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467560 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8288358 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0579803 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879385 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929140 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467493 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001550 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000879 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000168 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000082 :DIS : CHARGE DISTANCE ( 0.0001550 for atom 1 spin 1) 0.0000670 :BIG check (qbig,qrms,qtot) 0.517D-04 0.633D-04 0.670D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95698 DISTAN 0.0000450 :CHARG: CLM CHARGE TOTAL 4.31732 DISTAN 0.0000806 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.445D+01 :INFO : Number of Memory Steps 8 Skipping 110 :INFO : Reduction 0.5286 Expected 0.0424 Next 0.1234 All 0.5051 :INFO : Bounds 0.212D+00 0.200D+00 0.810D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 4.445 RED 0.529 PRED 0.042 NEXT 0.123 :INFO : DMIXM and Projections 0.200D+00 0.123D+00 :DIRP : |BROYD|= 0.493D-03 |PRATT|= 0.148D-03 ANGLE= 38.2 DEGREES :DIRB : |BROYD|= 0.227D-02 |PRATT|= 0.692D-03 ANGLE= 25.4 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8288488 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0579378 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879729 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929189 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467460 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.909436 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.647 0.000 0.000 174.647 partial forces :FOR003: 3.ATOM 3.101 0.000 0.000 -3.101 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.647 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.101 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.647000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.101000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE594:594. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39248E+00 :EFG001: EFG = 0.95213 *10**21 V / m**2 V20 TOT/SRF= 0.82457 -0.02285 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.47607 0.00000 0.00000 -0.47607 0.00000 0.00000 0.00000 -0.47607 0.00000 0.00000 -0.47607 0.00000 0.00000 0.00000 0.95213 0.00000 0.00000 0.95213 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17761E+00 :EFG002: EFG = -4.41376 *10**21 V / m**2 V20 TOT/SRF= -3.82242 -0.01415 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20688 0.00000 0.00000 2.20688 0.00000 0.00000 0.00000 2.20688 0.00000 0.00000 2.20688 0.00000 0.00000 0.00000 -4.41376 0.00000 0.00000 -4.41376 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10542E+00 :EFG003: EFG = -0.04343 *10**21 V / m**2 V20 TOT/SRF= -0.03761 -0.01081 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02172 0.00000 0.00000 0.02172 0.00000 0.00000 0.00000 0.02172 0.00000 0.00000 0.02172 0.00000 0.00000 0.00000 -0.04343 0.00000 0.00000 -0.04343 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51441E+00 :EFG004: EFG = 1.30425 *10**21 V / m**2 V20 TOT/SRF= 1.12952 -0.01521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65213 0.00000 0.00000 -0.65213 0.00000 0.00000 0.00000 -0.65213 0.00000 0.00000 -0.65213 0.00000 0.00000 0.00000 1.30425 0.00000 0.00000 1.30425 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 793.808 0.000 0.000 793.808 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.462 0.000 0.000 -100.462 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4166259E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4166259E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897749E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897749E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312576E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312576E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105241E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105241E-01 :DEN : DENSITY INTEGRALS = -7306.493292 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51878 0.20504 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28749 -0.51878 -0.76871 v5,v5c,v5x -0.51979 0.20504 -0.72484 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14897 0.74869 -0.59972 v5,v5c,v5x 0.14897 0.74869 -0.59972 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4935 E(BOTTOM)= -3.531 E(TOP)= -3.456 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4916394 -3.4916394 -3.4852514 -3.4852514 -3.4821633 :EIG00006: -3.4807514 -2.5413134 -2.5385681 -2.1099036 -2.1097399 :EIG00011: -2.1089373 -2.1089369 -2.1085717 -2.1085717 -2.1084933 :EIG00016: -2.1084933 -2.1071048 -2.1070911 -1.3819439 -1.3255609 :EIG00021: -1.1456888 -1.1456888 -1.1416800 -1.1413773 -1.1413773 :EIG00026: -1.1166044 -0.4273192 -0.3423647 -0.0393023 -0.0393023 :EIG00031: -0.0337751 0.0033116 0.0698824 0.0698824 0.1102835 :EIG00036: 0.1565688 0.1954008 0.1954008 0.2378314 0.2825767 :EIG00041: 0.2825767 0.3497367 0.3757891 0.3979940 0.4219519 :EIG00046: 0.4219519 0.4439795 0.4998655 0.6150971 0.6150971 :EIG00051: 0.6699523 0.6775751 0.7191215 0.7198192 0.7794347 :EIG00056: 0.7976680 0.8168655 0.8668951 0.8668951 0.8748802 :EIG00061: 0.8779339 0.8779339 0.9235994 0.9291004 1.0158316 :EIG00066: 1.0246016 1.0246016 1.1678960 1.2417100 1.2549763 :EIG00071: 1.2549763 1.2789913 1.4459674 1.4484398 1.4512593 :EIG00076: 1.4512593 1.4624538 1.4624538 1.5028699 1.5632928 :EIG00081: 1.6046095 1.6794576 1.7254690 1.7284359 1.7284359 :EIG00086: 1.7945978 1.8117864 1.8117864 1.8269035 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180984 0.227021 2.00000000 :BAN00039: 39 0.206067 0.283920 2.00000000 :BAN00040: 40 0.227235 0.284794 2.00000000 :BAN00041: 41 0.261977 0.316447 2.00000000 :BAN00042: 42 0.284113 0.352285 2.00000000 :BAN00043: 43 0.287954 0.387479 2.00000000 :BAN00044: 44 0.291004 0.398001 2.00000000 :BAN00045: 45 0.347040 0.422440 1.91125445 :BAN00046: 46 0.347040 0.422440 1.87396707 :BAN00047: 47 0.376894 0.508639 0.11840218 :BAN00048: 48 0.377093 0.523026 0.09637630 :BAN00049: 49 0.468694 0.615097 0.00000000 :BAN00050: 50 0.468694 0.615097 0.00000000 :BAN00051: 51 0.658970 0.741031 0.00000000 :BAN00052: 52 0.675921 0.760213 0.00000000 :BAN00053: 53 0.716572 0.785618 0.00000000 Energy to separate low and high energystates: -0.11217 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89859 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49507 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.058874 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3936 6.4425 6.1877 0.0280 2.1280 4.3145 0.0000 1.3062 1.2557 1.1940 2.4318 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0904 -0.3910 6.0631 -3.4469 0.0732 -0.3786 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3032 0.1663 0.3794 0.1993 6.1144 0.3302 0.0219 0.2465 :VZZ001: EFG INSIDE SPHERE 1 = 0.997183 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788824 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1708 1.591610.0138 0.0104 0.5473 1.0443 0.0000 2.0029 2.0049 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0838 -0.3476 0.0107 -0.5225 9.9573 -2.1086 0.0003 -2.3613 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1770 1.5809 0.2033 0.0565 0.3120 0.0101 0.3280 :VZZ002: EFG INSIDE SPHERE 2 = -4.404436 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892916 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5350 5.6114 -1.1424 0.0056 -0.9328 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0960 0.0965 0.0799 0.1782 0.1358 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.030378 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346749 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1421 5.3196 0.0074 0.0096 0.1439 0.0019 0.1041 :VZZ004: EFG INSIDE SPHERE 4 = 1.324133 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.933522955 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4209813233 = 26.1941271849 sum_i Sigma_oo(i)*n(i)/2= 82.046070062 *n/2= 82.0515733147 :EORB -0.680684527508 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.386153140 Ry :2S 001: 2S -59.311615835 Ry :2PP001: 2P* -51.013716620 Ry :2P 001: 2P -50.096303099 Ry :3S 001: 3S -5.979715535 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 619.108 0.000 0.000 -619.108 :1S 002: 1S -860.211929882 Ry :2S 002: 2S -108.345099327 Ry :2PP002: 2P* -96.701548358 Ry :2P 002: 2P -94.014277659 Ry :3S 002: 3S -13.102520177 Ry :3PP002: 3P* -9.191497275 Ry :3P 002: 3P -8.822461122 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.380 0.000 0.000 97.380 :1S 003: 1S -289.310660663 Ry :2S 003: 2S -29.514702257 Ry :2PP003: 2P* -23.843348020 Ry :2P 003: 2P -23.572312371 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777278823 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.977880 0.000000 14883.119212 14889.097092 :RTO002: 2 38.999397 0.000000 34991.542592 35030.541990 :RTO003: 3 61.133709 0.000000 6037.072202 6098.205911 :RTO004: 4 23.386833 0.000000 439.213009 462.599842 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8252004 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0579409 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879647 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929163 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467492 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8288488 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0579378 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879729 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929189 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467460 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000141 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000101 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000059 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000037 :DIS : CHARGE DISTANCE ( 0.0000141 for atom 1 spin 1) 0.0000084 :BIG check (qbig,qrms,qtot) 0.469D-05 0.659D-05 0.844D-05 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95680 DISTAN 0.0000162 :CHARG: CLM CHARGE TOTAL 4.31732 DISTAN 0.0000047 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.357D+01 :INFO : Number of Memory Steps 8 Skipping 111 :INFO : Reduction 0.2576 Expected 0.1234 Next 0.7246 All 0.0843 :INFO : Bounds 0.400D+00 0.200D+00 0.138D+00 0.138D+00 :DIRM : MEMORY 8/8 RESCALE 3.572 RED 0.258 PRED 0.123 NEXT 0.725 :INFO : DMIXM and Projections 0.138D+00 0.725D+00 :DIRP : |BROYD|= 0.827D-04 |PRATT|= 0.294D-04 ANGLE= 9.9 DEGREES :DIRB : |BROYD|= 0.114D-03 |PRATT|= 0.399D-04 ANGLE= 24.1 DEGREES MSEC1 MIXING SCHEME WITH 0.138 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8288537 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0579365 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879720 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929175 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467472 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.909477 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.700 0.000 0.000 174.700 partial forces :FOR003: 3.ATOM 3.082 0.000 0.000 -3.082 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.700 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.082 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.700000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.082000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE595:595. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39248E+00 :EFG001: EFG = 0.95306 *10**21 V / m**2 V20 TOT/SRF= 0.82538 -0.02285 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.47653 0.00000 0.00000 -0.47653 0.00000 0.00000 0.00000 -0.47653 0.00000 0.00000 -0.47653 0.00000 0.00000 0.00000 0.95306 0.00000 0.00000 0.95306 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17761E+00 :EFG002: EFG = -4.41340 *10**21 V / m**2 V20 TOT/SRF= -3.82211 -0.01415 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20670 0.00000 0.00000 2.20670 0.00000 0.00000 0.00000 2.20670 0.00000 0.00000 2.20670 0.00000 0.00000 0.00000 -4.41340 0.00000 0.00000 -4.41340 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10542E+00 :EFG003: EFG = -0.04366 *10**21 V / m**2 V20 TOT/SRF= -0.03781 -0.01081 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02183 0.00000 0.00000 0.02183 0.00000 0.00000 0.00000 0.02183 0.00000 0.00000 0.02183 0.00000 0.00000 0.00000 -0.04366 0.00000 0.00000 -0.04366 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51442E+00 :EFG004: EFG = 1.30433 *10**21 V / m**2 V20 TOT/SRF= 1.12958 -0.01521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65216 0.00000 0.00000 -0.65216 0.00000 0.00000 0.00000 -0.65216 0.00000 0.00000 -0.65216 0.00000 0.00000 0.00000 1.30433 0.00000 0.00000 1.30433 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 793.714 0.000 0.000 793.714 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.474 0.000 0.000 -100.474 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4166090E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4166090E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897791E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897791E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312601E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312601E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105213E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105213E-01 :DEN : DENSITY INTEGRALS = -7306.493261 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51878 0.20505 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28749 -0.51878 -0.76871 v5,v5c,v5x -0.51979 0.20505 -0.72484 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14897 0.74869 -0.59972 v5,v5c,v5x 0.14897 0.74869 -0.59972 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4935 E(BOTTOM)= -3.531 E(TOP)= -3.456 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4916388 -3.4916388 -3.4852508 -3.4852508 -3.4821640 :EIG00006: -3.4807521 -2.5413125 -2.5385673 -2.1099050 -2.1097413 :EIG00011: -2.1089387 -2.1089382 -2.1085733 -2.1085733 -2.1084949 :EIG00016: -2.1084949 -2.1071065 -2.1070928 -1.3819413 -1.3255582 :EIG00021: -1.1456880 -1.1456880 -1.1416791 -1.1413765 -1.1413765 :EIG00026: -1.1166033 -0.4273188 -0.3423647 -0.0392997 -0.0392997 :EIG00031: -0.0337730 0.0033139 0.0698851 0.0698851 0.1102837 :EIG00036: 0.1565698 0.1954010 0.1954010 0.2378324 0.2825770 :EIG00041: 0.2825770 0.3497362 0.3757886 0.3979950 0.4219521 :EIG00046: 0.4219521 0.4439803 0.4998658 0.6150969 0.6150969 :EIG00051: 0.6699528 0.6775758 0.7191221 0.7198199 0.7794355 :EIG00056: 0.7976687 0.8168661 0.8668961 0.8668961 0.8748808 :EIG00061: 0.8779347 0.8779347 0.9236003 0.9291009 1.0158318 :EIG00066: 1.0246021 1.0246021 1.1678973 1.2417104 1.2549769 :EIG00071: 1.2549769 1.2789915 1.4459678 1.4484401 1.4512599 :EIG00076: 1.4512599 1.4624546 1.4624546 1.5028708 1.5632937 :EIG00081: 1.6046106 1.6794585 1.7254693 1.7284363 1.7284363 :EIG00086: 1.7945997 1.8117870 1.8117870 1.8269029 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180984 0.227022 2.00000000 :BAN00039: 39 0.206067 0.283920 2.00000000 :BAN00040: 40 0.227236 0.284794 2.00000000 :BAN00041: 41 0.261978 0.316448 2.00000000 :BAN00042: 42 0.284114 0.352284 2.00000000 :BAN00043: 43 0.287954 0.387479 2.00000000 :BAN00044: 44 0.291005 0.398002 2.00000000 :BAN00045: 45 0.347040 0.422440 1.91125532 :BAN00046: 46 0.347040 0.422440 1.87396639 :BAN00047: 47 0.376894 0.508640 0.11840282 :BAN00048: 48 0.377093 0.523026 0.09637547 :BAN00049: 49 0.468695 0.615097 0.00000000 :BAN00050: 50 0.468695 0.615097 0.00000000 :BAN00051: 51 0.658971 0.741031 0.00000000 :BAN00052: 52 0.675921 0.760214 0.00000000 :BAN00053: 53 0.716572 0.785619 0.00000000 Energy to separate low and high energystates: -0.11216 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89859 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49506 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.057907 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3936 6.4426 6.1866 0.0280 2.1281 4.3145 0.0000 1.3078 1.2571 1.1959 2.4258 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0904 -0.3910 6.0631 -3.4469 0.0732 -0.3786 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3032 0.1663 0.3795 0.1994 6.1133 0.3303 0.0219 0.2468 :VZZ001: EFG INSIDE SPHERE 1 = 1.128810 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.789310 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.592110.0137 0.0103 0.5475 1.0446 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0838 -0.3476 0.0107 -0.5225 9.9573 -2.1086 0.0003 -2.3614 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0871 0.1772 1.5814 0.2034 0.0565 0.3123 0.0101 0.3281 :VZZ002: EFG INSIDE SPHERE 2 = -4.413042 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.893019 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1839 0.0098 1.9025 3.8054 0.0000 0.0235 0.0321 0.0359 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5350 5.6114 -1.1424 0.0056 -0.9328 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0966 0.0800 0.1783 0.1359 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.029303 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346797 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1426 5.3197 0.0074 0.0096 0.1442 0.0019 0.1043 :VZZ004: EFG INSIDE SPHERE 4 = 1.323163 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.930891994 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3843686784 = 26.1894071339 sum_i Sigma_oo(i)*n(i)/2= 82.0164072498 *n/2= 82.0218821431 :EORB -0.681701965406 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.386154858 Ry :2S 001: 2S -59.311616858 Ry :2PP001: 2P* -51.013717755 Ry :2P 001: 2P -50.096304222 Ry :3S 001: 3S -5.979715402 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 619.027 0.000 0.000 -619.027 :1S 002: 1S -860.211933050 Ry :2S 002: 2S -108.345102084 Ry :2PP002: 2P* -96.701551188 Ry :2P 002: 2P -94.014280479 Ry :3S 002: 3S -13.102521858 Ry :3PP002: 3P* -9.191498930 Ry :3P 002: 3P -8.822462749 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.383 0.000 0.000 97.383 :1S 003: 1S -289.310658763 Ry :2S 003: 2S -29.514700869 Ry :2PP003: 2P* -23.843346567 Ry :2P 003: 2P -23.572310922 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777276025 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.978055 0.000000 14883.119204 14889.097258 :RTO002: 2 39.002030 0.000000 34991.542673 35030.544703 :RTO003: 3 61.134037 0.000000 6037.072184 6098.206221 :RTO004: 4 23.386934 0.000000 439.213010 462.599944 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8258625 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0569734 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7884505 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8930193 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467967 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8288537 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0579365 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879720 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929175 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467472 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007620 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004409 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000785 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000388 :DIS : CHARGE DISTANCE ( 0.0007620 for atom 1 spin 1) 0.0003301 :BIG check (qbig,qrms,qtot) 0.254D-03 0.313D-03 0.330D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95689 DISTAN 0.0002023 :CHARG: CLM CHARGE TOTAL 4.31732 DISTAN 0.0003584 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.357D+01 :INFO : Number of Memory Steps 8 Skipping 112 :INFO : Reduction 55.0753 Expected 0.7246 Next 0.0209 All 52.7622 :INFO : Bounds 0.690D-01 0.200D+00 0.478D+01 0.690D-01 :DIRM : MEMORY 8/8 RESCALE 3.571 RED 55.075 PRED 0.725 NEXT 0.021 :INFO : DMIXM and Projections 0.690D-01 0.209D-01 :DIRP : |BROYD|= 0.945D-04 |PRATT|= 0.184D-03 ANGLE= 102.3 DEGREES :DIRB : |BROYD|= 0.184D-03 |PRATT|= 0.105D-02 ANGLE= 52.1 DEGREES MSEC1 MIXING SCHEME WITH 0.069 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8288488 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0579367 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879740 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929193 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467456 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.907899 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.687 0.000 0.000 174.687 partial forces :FOR003: 3.ATOM 3.091 0.000 0.000 -3.091 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.687 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.091 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.687000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.091000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE596:596. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39248E+00 :EFG001: EFG = 0.95237 *10**21 V / m**2 V20 TOT/SRF= 0.82478 -0.02285 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.47619 0.00000 0.00000 -0.47619 0.00000 0.00000 0.00000 -0.47619 0.00000 0.00000 -0.47619 0.00000 0.00000 0.00000 0.95237 0.00000 0.00000 0.95237 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17761E+00 :EFG002: EFG = -4.41345 *10**21 V / m**2 V20 TOT/SRF= -3.82216 -0.01415 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20672 0.00000 0.00000 2.20672 0.00000 0.00000 0.00000 2.20672 0.00000 0.00000 2.20672 0.00000 0.00000 0.00000 -4.41345 0.00000 0.00000 -4.41345 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10542E+00 :EFG003: EFG = -0.04336 *10**21 V / m**2 V20 TOT/SRF= -0.03755 -0.01081 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02168 0.00000 0.00000 0.02168 0.00000 0.00000 0.00000 0.02168 0.00000 0.00000 0.02168 0.00000 0.00000 0.00000 -0.04336 0.00000 0.00000 -0.04336 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51441E+00 :EFG004: EFG = 1.30426 *10**21 V / m**2 V20 TOT/SRF= 1.12952 -0.01521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65213 0.00000 0.00000 -0.65213 0.00000 0.00000 0.00000 -0.65213 0.00000 0.00000 -0.65213 0.00000 0.00000 0.00000 1.30426 0.00000 0.00000 1.30426 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 793.826 0.000 0.000 793.826 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.461 0.000 0.000 -100.461 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4166133E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4166133E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897731E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897731E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312573E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312573E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105248E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105248E-01 :DEN : DENSITY INTEGRALS = -7306.493314 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51878 0.20505 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28749 -0.51878 -0.76871 v5,v5c,v5x -0.51979 0.20505 -0.72484 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14897 0.74869 -0.59972 v5,v5c,v5x 0.14897 0.74869 -0.59972 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4935 E(BOTTOM)= -3.531 E(TOP)= -3.456 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4916388 -3.4916388 -3.4852508 -3.4852508 -3.4821650 :EIG00006: -3.4807531 -2.5413129 -2.5385676 -2.1099036 -2.1097399 :EIG00011: -2.1089373 -2.1089369 -2.1085718 -2.1085718 -2.1084934 :EIG00016: -2.1084934 -2.1071050 -2.1070912 -1.3819437 -1.3255607 :EIG00021: -1.1456883 -1.1456883 -1.1416796 -1.1413767 -1.1413767 :EIG00026: -1.1166040 -0.4273197 -0.3423649 -0.0393021 -0.0393021 :EIG00031: -0.0337749 0.0033118 0.0698826 0.0698826 0.1102829 :EIG00036: 0.1565686 0.1954001 0.1954001 0.2378315 0.2825761 :EIG00041: 0.2825761 0.3497357 0.3757885 0.3979946 0.4219511 :EIG00046: 0.4219511 0.4439801 0.4998655 0.6150970 0.6150970 :EIG00051: 0.6699521 0.6775754 0.7191217 0.7198195 0.7794352 :EIG00056: 0.7976684 0.8168661 0.8668953 0.8668953 0.8748804 :EIG00061: 0.8779342 0.8779342 0.9235994 0.9290999 1.0158316 :EIG00066: 1.0246016 1.0246016 1.1678959 1.2417099 1.2549762 :EIG00071: 1.2549762 1.2789916 1.4459673 1.4484395 1.4512589 :EIG00076: 1.4512589 1.4624539 1.4624539 1.5028701 1.5632923 :EIG00081: 1.6046093 1.6794577 1.7254688 1.7284358 1.7284358 :EIG00086: 1.7945980 1.8117864 1.8117864 1.8269033 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180983 0.227021 2.00000000 :BAN00039: 39 0.206067 0.283919 2.00000000 :BAN00040: 40 0.227235 0.284793 2.00000000 :BAN00041: 41 0.261977 0.316447 2.00000000 :BAN00042: 42 0.284112 0.352284 2.00000000 :BAN00043: 43 0.287953 0.387478 2.00000000 :BAN00044: 44 0.291004 0.398002 2.00000000 :BAN00045: 45 0.347039 0.422439 1.91125617 :BAN00046: 46 0.347039 0.422439 1.87396721 :BAN00047: 47 0.376893 0.508639 0.11840199 :BAN00048: 48 0.377092 0.523026 0.09637463 :BAN00049: 49 0.468694 0.615097 0.00000000 :BAN00050: 50 0.468694 0.615097 0.00000000 :BAN00051: 51 0.658971 0.741031 0.00000000 :BAN00052: 52 0.675921 0.760213 0.00000000 :BAN00053: 53 0.716571 0.785618 0.00000000 Energy to separate low and high energystates: -0.11217 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89859 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49506 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.057911 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3936 6.4426 6.1866 0.0280 2.1281 4.3145 0.0000 1.3078 1.2571 1.1959 2.4258 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0904 -0.3910 6.0631 -3.4469 0.0732 -0.3786 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3032 0.1663 0.3795 0.1994 6.1133 0.3303 0.0219 0.2468 :VZZ001: EFG INSIDE SPHERE 1 = 1.128473 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.789307 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.592110.0137 0.0103 0.5475 1.0446 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0838 -0.3476 0.0107 -0.5225 9.9573 -2.1086 0.0003 -2.3613 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0871 0.1772 1.5814 0.2034 0.0565 0.3122 0.0101 0.3281 :VZZ002: EFG INSIDE SPHERE 2 = -4.413012 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.893019 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1839 0.0098 1.9025 3.8054 0.0000 0.0235 0.0321 0.0359 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5350 5.6114 -1.1424 0.0056 -0.9328 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0966 0.0800 0.1783 0.1359 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.029273 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346798 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1426 5.3197 0.0074 0.0096 0.1442 0.0019 0.1043 :VZZ004: EFG INSIDE SPHERE 4 = 1.323126 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.930930542 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3843686784 = 26.1894071339 sum_i Sigma_oo(i)*n(i)/2= 82.0164072498 *n/2= 82.0218821431 :EORB -0.681701965406 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.386151737 Ry :2S 001: 2S -59.311614575 Ry :2PP001: 2P* -51.013715320 Ry :2P 001: 2P -50.096301803 Ry :3S 001: 3S -5.979715618 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 619.122 0.000 0.000 -619.122 :1S 002: 1S -860.211930372 Ry :2S 002: 2S -108.345099772 Ry :2PP002: 2P* -96.701548820 Ry :2P 002: 2P -94.014278118 Ry :3S 002: 3S -13.102520238 Ry :3PP002: 3P* -9.191497335 Ry :3P 002: 3P -8.822461175 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.381 0.000 0.000 97.381 :1S 003: 1S -289.310660341 Ry :2S 003: 2S -29.514701836 Ry :2PP003: 2P* -23.843347611 Ry :2P 003: 2P -23.572311961 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777278442 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.978068 0.000000 14883.119188 14889.097256 :RTO002: 2 39.002010 0.000000 34991.542592 35030.544602 :RTO003: 3 61.134037 0.000000 6037.072205 6098.206242 :RTO004: 4 23.386938 0.000000 439.213009 462.599947 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8258583 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0569779 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7884474 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8930183 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467985 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8288488 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0579367 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879740 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929193 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467456 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007559 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004379 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000761 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000412 :DIS : CHARGE DISTANCE ( 0.0007559 for atom 1 spin 1) 0.0003278 :BIG check (qbig,qrms,qtot) 0.252D-03 0.310D-03 0.328D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95679 DISTAN 0.0002035 :CHARG: CLM CHARGE TOTAL 4.31732 DISTAN 0.0003549 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.357D+01 :INFO : Number of Memory Steps 8 Skipping 113 :INFO : Reduction 0.9980 Expected 0.0209 Next 0.0066 All 0.9909 :INFO : Bounds 0.696D-01 0.200D+00 0.151D+02 0.696D-01 :DIRM : MEMORY 8/8 RESCALE 3.571 RED 0.998 PRED 0.021 NEXT 0.007 :INFO : DMIXM and Projections 0.696D-01 0.664D-02 :DIRP : |BROYD|= 0.197D-03 |PRATT|= 0.186D-03 ANGLE= 79.5 DEGREES :DIRB : |BROYD|= 0.459D-03 |PRATT|= 0.105D-02 ANGLE= 138.2 DEGREES MSEC1 MIXING SCHEME WITH 0.070 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8288589 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0579400 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879661 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929157 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467488 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.907899 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.704 0.000 0.000 174.704 partial forces :FOR003: 3.ATOM 3.080 0.000 0.000 -3.080 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.704 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.080 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.704000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.080000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE597:597. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39249E+00 :EFG001: EFG = 0.95264 *10**21 V / m**2 V20 TOT/SRF= 0.82501 -0.02284 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.47632 0.00000 0.00000 -0.47632 0.00000 0.00000 0.00000 -0.47632 0.00000 0.00000 -0.47632 0.00000 0.00000 0.00000 0.95264 0.00000 0.00000 0.95264 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17761E+00 :EFG002: EFG = -4.41358 *10**21 V / m**2 V20 TOT/SRF= -3.82227 -0.01415 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20679 0.00000 0.00000 2.20679 0.00000 0.00000 0.00000 2.20679 0.00000 0.00000 2.20679 0.00000 0.00000 0.00000 -4.41358 0.00000 0.00000 -4.41358 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10542E+00 :EFG003: EFG = -0.04400 *10**21 V / m**2 V20 TOT/SRF= -0.03811 -0.01082 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02200 0.00000 0.00000 0.02200 0.00000 0.00000 0.00000 0.02200 0.00000 0.00000 0.02200 0.00000 0.00000 0.00000 -0.04400 0.00000 0.00000 -0.04400 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51442E+00 :EFG004: EFG = 1.30440 *10**21 V / m**2 V20 TOT/SRF= 1.12964 -0.01521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65220 0.00000 0.00000 -0.65220 0.00000 0.00000 0.00000 -0.65220 0.00000 0.00000 -0.65220 0.00000 0.00000 0.00000 1.30440 0.00000 0.00000 1.30440 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 793.580 0.000 0.000 793.580 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.493 0.000 0.000 -100.493 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4166024E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4166024E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897848E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897848E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312628E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312628E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105173E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105173E-01 :DEN : DENSITY INTEGRALS = -7306.493011 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51877 0.20505 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28748 -0.51877 -0.76871 v5,v5c,v5x -0.51979 0.20505 -0.72484 :VZERY:v0,v0c,v0x -0.71389 0.00000 -0.71389 v5,v5c,v5x -0.71389 0.00000 -0.71389 :VZERX:v0,v0c,v0x 0.14897 0.74869 -0.59972 v5,v5c,v5x 0.14897 0.74869 -0.59972 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4935 E(BOTTOM)= -3.531 E(TOP)= -3.456 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4916386 -3.4916386 -3.4852506 -3.4852506 -3.4821575 :EIG00006: -3.4807456 -2.5413126 -2.5385673 -2.1099099 -2.1097462 :EIG00011: -2.1089436 -2.1089431 -2.1085783 -2.1085783 -2.1084999 :EIG00016: -2.1084999 -2.1071116 -2.1070978 -1.3819395 -1.3255561 :EIG00021: -1.1456883 -1.1456883 -1.1416788 -1.1413767 -1.1413767 :EIG00026: -1.1166028 -0.4273180 -0.3423651 -0.0392978 -0.0392978 :EIG00031: -0.0337716 0.0033154 0.0698871 0.0698871 0.1102852 :EIG00036: 0.1565710 0.1954038 0.1954038 0.2378334 0.2825789 :EIG00041: 0.2825789 0.3497401 0.3757912 0.3979951 0.4219550 :EIG00046: 0.4219550 0.4439802 0.4998657 0.6150974 0.6150974 :EIG00051: 0.6699534 0.6775764 0.7191223 0.7198202 0.7794351 :EIG00056: 0.7976687 0.8168656 0.8668967 0.8668967 0.8748808 :EIG00061: 0.8779350 0.8779350 0.9236012 0.9291030 1.0158325 :EIG00066: 1.0246023 1.0246023 1.1678986 1.2417107 1.2549775 :EIG00071: 1.2549775 1.2789908 1.4459684 1.4484408 1.4512618 :EIG00076: 1.4512618 1.4624550 1.4624550 1.5028717 1.5632955 :EIG00081: 1.6046120 1.6794596 1.7254702 1.7284369 1.7284369 :EIG00086: 1.7946012 1.8117874 1.8117874 1.8269033 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180985 0.227022 2.00000000 :BAN00039: 39 0.206070 0.283923 2.00000000 :BAN00040: 40 0.227238 0.284796 2.00000000 :BAN00041: 41 0.261979 0.316450 2.00000000 :BAN00042: 42 0.284116 0.352288 2.00000000 :BAN00043: 43 0.287958 0.387481 2.00000000 :BAN00044: 44 0.291006 0.398002 2.00000000 :BAN00045: 45 0.347043 0.422443 1.91125115 :BAN00046: 46 0.347043 0.422443 1.87396472 :BAN00047: 47 0.376898 0.508641 0.11840315 :BAN00048: 48 0.377097 0.523027 0.09638098 :BAN00049: 49 0.468696 0.615097 0.00000000 :BAN00050: 50 0.468696 0.615097 0.00000000 :BAN00051: 51 0.658971 0.741032 0.00000000 :BAN00052: 52 0.675922 0.760214 0.00000000 :BAN00053: 53 0.716573 0.785619 0.00000000 Energy to separate low and high energystates: -0.11216 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89859 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49507 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.057885 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3936 6.4426 6.1866 0.0280 2.1281 4.3145 0.0000 1.3078 1.2571 1.1959 2.4258 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0904 -0.3910 6.0631 -3.4469 0.0732 -0.3786 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3032 0.1663 0.3795 0.1994 6.1133 0.3303 0.0219 0.2468 :VZZ001: EFG INSIDE SPHERE 1 = 1.130814 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.789322 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.592110.0137 0.0103 0.5475 1.0446 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0838 -0.3476 0.0107 -0.5225 9.9573 -2.1086 0.0003 -2.3614 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0871 0.1772 1.5814 0.2034 0.0565 0.3123 0.0101 0.3281 :VZZ002: EFG INSIDE SPHERE 2 = -4.413145 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.893022 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7080 0.1839 0.0098 1.9025 3.8054 0.0000 0.0235 0.0321 0.0359 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5350 5.6114 -1.1424 0.0056 -0.9327 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0966 0.0800 0.1783 0.1359 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.029348 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346795 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1426 5.3197 0.0074 0.0096 0.1442 0.0019 0.1043 :VZZ004: EFG INSIDE SPHERE 4 = 1.323194 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.930887440 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3843686784 = 26.1894071339 sum_i Sigma_oo(i)*n(i)/2= 82.0164072498 *n/2= 82.0218821431 :EORB -0.681701965406 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.386157907 Ry :2S 001: 2S -59.311618644 Ry :2PP001: 2P* -51.013719771 Ry :2P 001: 2P -50.096306216 Ry :3S 001: 3S -5.979713286 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.914 0.000 0.000 -618.914 :1S 002: 1S -860.211941659 Ry :2S 002: 2S -108.345109676 Ry :2PP002: 2P* -96.701558953 Ry :2P 002: 2P -94.014288220 Ry :3S 002: 3S -13.102527189 Ry :3PP002: 3P* -9.191504208 Ry :3P 002: 3P -8.822467972 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.389 0.000 0.000 97.389 :1S 003: 1S -289.310657351 Ry :2S 003: 2S -29.514700111 Ry :2PP003: 2P* -23.843345727 Ry :2P 003: 2P -23.572310086 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777274258 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.978024 0.000000 14883.119258 14889.097282 :RTO002: 2 39.002094 0.000000 34991.542825 35030.544920 :RTO003: 3 61.134039 0.000000 6037.072162 6098.206201 :RTO004: 4 23.386932 0.000000 439.213012 462.599944 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8258816 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0569514 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7884621 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8930214 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467955 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8288589 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0579400 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879661 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929157 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467488 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007807 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004540 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000821 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000371 :DIS : CHARGE DISTANCE ( 0.0007807 for atom 1 spin 1) 0.0003385 :BIG check (qbig,qrms,qtot) 0.260D-03 0.321D-03 0.338D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95700 DISTAN 0.0002035 :CHARG: CLM CHARGE TOTAL 4.31732 DISTAN 0.0003668 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.358D+01 :INFO : Number of Memory Steps 8 Skipping 114 :INFO : Reduction 1.0170 Expected 0.0066 Next 0.0054 All 1.0324 :INFO : Bounds 0.675D-01 0.200D+00 0.185D+02 0.675D-01 :DIRM : MEMORY 8/8 RESCALE 3.578 RED 1.017 PRED 0.007 NEXT 0.005 :INFO : DMIXM and Projections 0.675D-01 0.542D-02 :DIRP : |BROYD|= 0.101D-04 |PRATT|= 0.181D-03 ANGLE= 97.0 DEGREES :DIRB : |BROYD|= 0.455D-04 |PRATT|= 0.105D-02 ANGLE= 139.7 DEGREES MSEC1 MIXING SCHEME WITH 0.067 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8288594 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0579401 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879667 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929153 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467482 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.907895 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.666 0.000 0.000 174.666 partial forces :FOR003: 3.ATOM 3.104 0.000 0.000 -3.104 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.666 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.104 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.666000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.104000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE598:598. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39249E+00 :EFG001: EFG = 0.95255 *10**21 V / m**2 V20 TOT/SRF= 0.82493 -0.02284 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.47627 0.00000 0.00000 -0.47627 0.00000 0.00000 0.00000 -0.47627 0.00000 0.00000 -0.47627 0.00000 0.00000 0.00000 0.95255 0.00000 0.00000 0.95255 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17761E+00 :EFG002: EFG = -4.41357 *10**21 V / m**2 V20 TOT/SRF= -3.82226 -0.01415 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20679 0.00000 0.00000 2.20679 0.00000 0.00000 0.00000 2.20679 0.00000 0.00000 2.20679 0.00000 0.00000 0.00000 -4.41357 0.00000 0.00000 -4.41357 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10542E+00 :EFG003: EFG = -0.04403 *10**21 V / m**2 V20 TOT/SRF= -0.03813 -0.01082 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02202 0.00000 0.00000 0.02202 0.00000 0.00000 0.00000 0.02202 0.00000 0.00000 0.02202 0.00000 0.00000 0.00000 -0.04403 0.00000 0.00000 -0.04403 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51442E+00 :EFG004: EFG = 1.30442 *10**21 V / m**2 V20 TOT/SRF= 1.12966 -0.01521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65221 0.00000 0.00000 -0.65221 0.00000 0.00000 0.00000 -0.65221 0.00000 0.00000 -0.65221 0.00000 0.00000 0.00000 1.30442 0.00000 0.00000 1.30442 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 793.564 0.000 0.000 793.564 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.475 0.000 0.000 -100.475 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4166009E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4166009E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897855E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897855E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312632E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312632E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105171E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105171E-01 :DEN : DENSITY INTEGRALS = -7306.493145 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51877 0.20504 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28748 -0.51877 -0.76871 v5,v5c,v5x -0.51979 0.20504 -0.72484 :VZERY:v0,v0c,v0x -0.71389 0.00000 -0.71389 v5,v5c,v5x -0.71389 0.00000 -0.71389 :VZERX:v0,v0c,v0x 0.14897 0.74869 -0.59972 v5,v5c,v5x 0.14897 0.74869 -0.59972 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4935 E(BOTTOM)= -3.531 E(TOP)= -3.456 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4916380 -3.4916380 -3.4852500 -3.4852500 -3.4821561 :EIG00006: -3.4807442 -2.5413136 -2.5385683 -2.1099075 -2.1097438 :EIG00011: -2.1089412 -2.1089407 -2.1085760 -2.1085760 -2.1084975 :EIG00016: -2.1084975 -2.1071092 -2.1070955 -1.3819413 -1.3255581 :EIG00021: -1.1456893 -1.1456893 -1.1416797 -1.1413777 -1.1413777 :EIG00026: -1.1166038 -0.4273167 -0.3423640 -0.0392996 -0.0392996 :EIG00031: -0.0337731 0.0033136 0.0698852 0.0698852 0.1102861 :EIG00036: 0.1565717 0.1954050 0.1954050 0.2378342 0.2825801 :EIG00041: 0.2825801 0.3497413 0.3757920 0.3979958 0.4219562 :EIG00046: 0.4219562 0.4439808 0.4998659 0.6150981 0.6150981 :EIG00051: 0.6699538 0.6775762 0.7191229 0.7198200 0.7794342 :EIG00056: 0.7976680 0.8168648 0.8668963 0.8668963 0.8748805 :EIG00061: 0.8779345 0.8779345 0.9236007 0.9291036 1.0158326 :EIG00066: 1.0246026 1.0246026 1.1678986 1.2417113 1.2549776 :EIG00071: 1.2549776 1.2789900 1.4459693 1.4484418 1.4512623 :EIG00076: 1.4512623 1.4624548 1.4624548 1.5028717 1.5632960 :EIG00081: 1.6046119 1.6794596 1.7254706 1.7284372 1.7284372 :EIG00086: 1.7945999 1.8117877 1.8117877 1.8269037 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180987 0.227023 2.00000000 :BAN00039: 39 0.206071 0.283923 2.00000000 :BAN00040: 40 0.227239 0.284796 2.00000000 :BAN00041: 41 0.261980 0.316451 2.00000000 :BAN00042: 42 0.284117 0.352289 2.00000000 :BAN00043: 43 0.287959 0.387482 2.00000000 :BAN00044: 44 0.291007 0.398003 2.00000000 :BAN00045: 45 0.347044 0.422444 1.91125045 :BAN00046: 46 0.347044 0.422444 1.87396433 :BAN00047: 47 0.376900 0.508641 0.11840337 :BAN00048: 48 0.377098 0.523027 0.09638185 :BAN00049: 49 0.468697 0.615098 0.00000000 :BAN00050: 50 0.468697 0.615098 0.00000000 :BAN00051: 51 0.658971 0.741032 0.00000000 :BAN00052: 52 0.675922 0.760214 0.00000000 :BAN00053: 53 0.716574 0.785619 0.00000000 Energy to separate low and high energystates: -0.11216 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89859 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49507 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.057882 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3936 6.4426 6.1866 0.0280 2.1281 4.3145 0.0000 1.3078 1.2571 1.1959 2.4258 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0904 -0.3910 6.0631 -3.4469 0.0732 -0.3786 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3032 0.1664 0.3795 0.1994 6.1133 0.3303 0.0219 0.2468 :VZZ001: EFG INSIDE SPHERE 1 = 1.131085 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.789321 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.592110.0137 0.0103 0.5475 1.0446 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0838 -0.3476 0.0107 -0.5225 9.9573 -2.1086 0.0003 -2.3614 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0871 0.1772 1.5814 0.2034 0.0565 0.3123 0.0101 0.3281 :VZZ002: EFG INSIDE SPHERE 2 = -4.413174 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.893022 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7080 0.1839 0.0098 1.9025 3.8054 0.0000 0.0235 0.0321 0.0359 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5350 5.6114 -1.1424 0.0056 -0.9327 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0966 0.0800 0.1783 0.1359 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.029355 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346797 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1426 5.3197 0.0074 0.0096 0.1442 0.0019 0.1043 :VZZ004: EFG INSIDE SPHERE 4 = 1.323173 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.930845818 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3843686784 = 26.1894071339 sum_i Sigma_oo(i)*n(i)/2= 82.0164072498 *n/2= 82.0218821431 :EORB -0.681701965406 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.386157600 Ry :2S 001: 2S -59.311618359 Ry :2PP001: 2P* -51.013719494 Ry :2P 001: 2P -50.096305938 Ry :3S 001: 3S -5.979712479 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.905 0.000 0.000 -618.905 :1S 002: 1S -860.211937509 Ry :2S 002: 2S -108.345105930 Ry :2PP002: 2P* -96.701555126 Ry :2P 002: 2P -94.014284404 Ry :3S 002: 3S -13.102524702 Ry :3PP002: 3P* -9.191501735 Ry :3P 002: 3P -8.822465523 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.379 0.000 0.000 97.379 :1S 003: 1S -289.310658532 Ry :2S 003: 2S -29.514701245 Ry :2PP003: 2P* -23.843346866 Ry :2P 003: 2P -23.572311226 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777276866 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.978019 0.000000 14883.119267 14889.097286 :RTO002: 2 39.002070 0.000000 34991.542792 35030.544862 :RTO003: 3 61.134044 0.000000 6037.072161 6098.206205 :RTO004: 4 23.386936 0.000000 439.213012 462.599949 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8258853 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0569485 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7884610 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8930223 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467969 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8288594 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0579401 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879667 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929153 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467482 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007836 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004531 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000831 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000387 :DIS : CHARGE DISTANCE ( 0.0007836 for atom 1 spin 1) 0.0003396 :BIG check (qbig,qrms,qtot) 0.261D-03 0.322D-03 0.340D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95701 DISTAN 0.0002037 :CHARG: CLM CHARGE TOTAL 4.31732 DISTAN 0.0003680 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.363D+01 :INFO : Number of Memory Steps 8 Skipping 115 :INFO : Reduction 1.0019 Expected 0.0054 Next 0.0055 All 1.0031 :INFO : Bounds 0.672D-01 0.200D+00 0.182D+02 0.672D-01 :DIRM : MEMORY 8/8 RESCALE 3.627 RED 1.002 PRED 0.005 NEXT 0.005 :INFO : DMIXM and Projections 0.672D-01 0.550D-02 :DIRP : |BROYD|= 0.159D-04 |PRATT|= 0.183D-03 ANGLE= 140.9 DEGREES :DIRB : |BROYD|= 0.706D-04 |PRATT|= 0.105D-02 ANGLE= 155.6 DEGREES MSEC1 MIXING SCHEME WITH 0.067 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8288594 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0579412 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879655 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929156 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467480 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.907895 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.659 0.000 0.000 174.659 partial forces :FOR003: 3.ATOM 3.096 0.000 0.000 -3.096 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.659 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.096 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.659000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.096000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE599:599. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39249E+00 :EFG001: EFG = 0.95225 *10**21 V / m**2 V20 TOT/SRF= 0.82467 -0.02284 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.47613 0.00000 0.00000 -0.47613 0.00000 0.00000 0.00000 -0.47613 0.00000 0.00000 -0.47613 0.00000 0.00000 0.00000 0.95225 0.00000 0.00000 0.95225 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17761E+00 :EFG002: EFG = -4.41361 *10**21 V / m**2 V20 TOT/SRF= -3.82230 -0.01415 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20681 0.00000 0.00000 2.20681 0.00000 0.00000 0.00000 2.20681 0.00000 0.00000 2.20681 0.00000 0.00000 0.00000 -4.41361 0.00000 0.00000 -4.41361 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10542E+00 :EFG003: EFG = -0.04407 *10**21 V / m**2 V20 TOT/SRF= -0.03816 -0.01082 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02203 0.00000 0.00000 0.02203 0.00000 0.00000 0.00000 0.02203 0.00000 0.00000 0.02203 0.00000 0.00000 0.00000 -0.04407 0.00000 0.00000 -0.04407 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51442E+00 :EFG004: EFG = 1.30443 *10**21 V / m**2 V20 TOT/SRF= 1.12967 -0.01521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65221 0.00000 0.00000 -0.65221 0.00000 0.00000 0.00000 -0.65221 0.00000 0.00000 -0.65221 0.00000 0.00000 0.00000 1.30443 0.00000 0.00000 1.30443 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 793.613 0.000 0.000 793.613 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.477 0.000 0.000 -100.477 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4166096E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4166096E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897899E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897899E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312633E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312633E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105169E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105169E-01 :DEN : DENSITY INTEGRALS = -7306.493092 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51878 0.20504 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28748 -0.51878 -0.76871 v5,v5c,v5x -0.51979 0.20504 -0.72484 :VZERY:v0,v0c,v0x -0.71389 0.00000 -0.71389 v5,v5c,v5x -0.71389 0.00000 -0.71389 :VZERX:v0,v0c,v0x 0.14897 0.74869 -0.59972 v5,v5c,v5x 0.14897 0.74869 -0.59972 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4935 E(BOTTOM)= -3.531 E(TOP)= -3.456 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4916385 -3.4916385 -3.4852505 -3.4852505 -3.4821547 :EIG00006: -3.4807428 -2.5413129 -2.5385676 -2.1099090 -2.1097454 :EIG00011: -2.1089427 -2.1089422 -2.1085775 -2.1085775 -2.1084991 :EIG00016: -2.1084991 -2.1071108 -2.1070970 -1.3819409 -1.3255577 :EIG00021: -1.1456886 -1.1456886 -1.1416790 -1.1413770 -1.1413770 :EIG00026: -1.1166032 -0.4273176 -0.3423648 -0.0392992 -0.0392992 :EIG00031: -0.0337728 0.0033140 0.0698856 0.0698856 0.1102858 :EIG00036: 0.1565709 0.1954049 0.1954049 0.2378333 0.2825797 :EIG00041: 0.2825797 0.3497418 0.3757925 0.3979949 0.4219562 :EIG00046: 0.4219562 0.4439800 0.4998658 0.6150982 0.6150982 :EIG00051: 0.6699536 0.6775765 0.7191224 0.7198202 0.7794348 :EIG00056: 0.7976685 0.8168654 0.8668965 0.8668965 0.8748808 :EIG00061: 0.8779349 0.8779349 0.9236009 0.9291036 1.0158328 :EIG00066: 1.0246024 1.0246024 1.1678985 1.2417110 1.2549775 :EIG00071: 1.2549775 1.2789903 1.4459688 1.4484414 1.4512622 :EIG00076: 1.4512622 1.4624549 1.4624549 1.5028718 1.5632957 :EIG00081: 1.6046119 1.6794599 1.7254704 1.7284371 1.7284371 :EIG00086: 1.7946005 1.8117874 1.8117874 1.8269037 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180986 0.227022 2.00000000 :BAN00039: 39 0.206071 0.283924 2.00000000 :BAN00040: 40 0.227238 0.284797 2.00000000 :BAN00041: 41 0.261980 0.316450 2.00000000 :BAN00042: 42 0.284117 0.352290 2.00000000 :BAN00043: 43 0.287959 0.387482 2.00000000 :BAN00044: 44 0.291006 0.398002 2.00000000 :BAN00045: 45 0.347044 0.422444 1.91124946 :BAN00046: 46 0.347044 0.422444 1.87396481 :BAN00047: 47 0.376900 0.508641 0.11840261 :BAN00048: 48 0.377099 0.523027 0.09638312 :BAN00049: 49 0.468697 0.615098 0.00000000 :BAN00050: 50 0.468697 0.615098 0.00000000 :BAN00051: 51 0.658971 0.741032 0.00000000 :BAN00052: 52 0.675922 0.760214 0.00000000 :BAN00053: 53 0.716573 0.785619 0.00000000 Energy to separate low and high energystates: -0.11216 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89859 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49507 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.057879 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3936 6.4426 6.1866 0.0280 2.1281 4.3145 0.0000 1.3078 1.2571 1.1959 2.4258 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0904 -0.3910 6.0631 -3.4469 0.0732 -0.3786 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3032 0.1664 0.3795 0.1994 6.1133 0.3303 0.0219 0.2468 :VZZ001: EFG INSIDE SPHERE 1 = 1.131651 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.789323 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.592110.0137 0.0103 0.5475 1.0446 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0838 -0.3476 0.0107 -0.5225 9.9573 -2.1086 0.0003 -2.3614 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0871 0.1772 1.5814 0.2034 0.0565 0.3123 0.0101 0.3281 :VZZ002: EFG INSIDE SPHERE 2 = -4.413182 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.893022 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7080 0.1839 0.0098 1.9025 3.8054 0.0000 0.0235 0.0321 0.0359 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5350 5.6114 -1.1424 0.0056 -0.9327 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0966 0.0800 0.1783 0.1359 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.029356 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346797 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1426 5.3197 0.0074 0.0096 0.1442 0.0019 0.1043 :VZZ004: EFG INSIDE SPHERE 4 = 1.323178 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.930867445 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3843686784 = 26.1894071339 sum_i Sigma_oo(i)*n(i)/2= 82.0164072498 *n/2= 82.0218821431 :EORB -0.681701965406 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.386156283 Ry :2S 001: 2S -59.311617360 Ry :2PP001: 2P* -51.013718443 Ry :2P 001: 2P -50.096304892 Ry :3S 001: 3S -5.979712268 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.933 0.000 0.000 -618.933 :1S 002: 1S -860.211939844 Ry :2S 002: 2S -108.345108026 Ry :2PP002: 2P* -96.701557263 Ry :2P 002: 2P -94.014286536 Ry :3S 002: 3S -13.102526297 Ry :3PP002: 3P* -9.191503324 Ry :3P 002: 3P -8.822467102 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.379 0.000 0.000 97.379 :1S 003: 1S -289.310657805 Ry :2S 003: 2S -29.514700457 Ry :2PP003: 2P* -23.843346084 Ry :2P 003: 2P -23.572310443 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777276810 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.978021 0.000000 14883.119249 14889.097271 :RTO002: 2 39.002090 0.000000 34991.542810 35030.544900 :RTO003: 3 61.134041 0.000000 6037.072162 6098.206203 :RTO004: 4 23.386938 0.000000 439.213013 462.599950 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8258872 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0569455 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7884632 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8930218 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467971 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8288594 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0579412 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879655 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929156 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467480 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007841 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004560 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000825 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000393 :DIS : CHARGE DISTANCE ( 0.0007841 for atom 1 spin 1) 0.0003405 :BIG check (qbig,qrms,qtot) 0.261D-03 0.322D-03 0.341D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95701 DISTAN 0.0002048 :CHARG: CLM CHARGE TOTAL 4.31732 DISTAN 0.0003700 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.364D+01 :INFO : Number of Memory Steps 8 Skipping 116 :INFO : Reduction 1.0056 Expected 0.0055 Next 0.0067 All 1.0056 :INFO : Bounds 0.669D-01 0.200D+00 0.149D+02 0.669D-01 :DIRM : MEMORY 8/8 RESCALE 3.640 RED 1.006 PRED 0.005 NEXT 0.007 :INFO : DMIXM and Projections 0.669D-01 0.669D-02 :DIRP : |BROYD|= 0.150D-04 |PRATT|= 0.184D-03 ANGLE= 107.2 DEGREES :DIRB : |BROYD|= 0.229D-04 |PRATT|= 0.105D-02 ANGLE= 98.1 DEGREES MSEC1 MIXING SCHEME WITH 0.067 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8288573 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0579409 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879663 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929154 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467488 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.907894 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.680 0.000 0.000 174.680 partial forces :FOR003: 3.ATOM 3.098 0.000 0.000 -3.098 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.680 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.098 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.680000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.098000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE600:600. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39249E+00 :EFG001: EFG = 0.95250 *10**21 V / m**2 V20 TOT/SRF= 0.82489 -0.02284 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.47625 0.00000 0.00000 -0.47625 0.00000 0.00000 0.00000 -0.47625 0.00000 0.00000 -0.47625 0.00000 0.00000 0.00000 0.95250 0.00000 0.00000 0.95250 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17761E+00 :EFG002: EFG = -4.41401 *10**21 V / m**2 V20 TOT/SRF= -3.82264 -0.01416 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20700 0.00000 0.00000 2.20700 0.00000 0.00000 0.00000 2.20700 0.00000 0.00000 2.20700 0.00000 0.00000 0.00000 -4.41401 0.00000 0.00000 -4.41401 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10542E+00 :EFG003: EFG = -0.04407 *10**21 V / m**2 V20 TOT/SRF= -0.03817 -0.01082 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02203 0.00000 0.00000 0.02203 0.00000 0.00000 0.00000 0.02203 0.00000 0.00000 0.02203 0.00000 0.00000 0.00000 -0.04407 0.00000 0.00000 -0.04407 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51442E+00 :EFG004: EFG = 1.30440 *10**21 V / m**2 V20 TOT/SRF= 1.12964 -0.01521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65220 0.00000 0.00000 -0.65220 0.00000 0.00000 0.00000 -0.65220 0.00000 0.00000 -0.65220 0.00000 0.00000 0.00000 1.30440 0.00000 0.00000 1.30440 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 793.597 0.000 0.000 793.597 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.483 0.000 0.000 -100.483 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4166244E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4166244E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897863E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897863E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312632E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312632E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105168E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105168E-01 :DEN : DENSITY INTEGRALS = -7306.493142 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51878 0.20505 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28748 -0.51878 -0.76871 v5,v5c,v5x -0.51979 0.20505 -0.72484 :VZERY:v0,v0c,v0x -0.71389 0.00000 -0.71389 v5,v5c,v5x -0.71389 0.00000 -0.71389 :VZERX:v0,v0c,v0x 0.14897 0.74869 -0.59972 v5,v5c,v5x 0.14897 0.74869 -0.59972 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4935 E(BOTTOM)= -3.531 E(TOP)= -3.456 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4916384 -3.4916384 -3.4852504 -3.4852504 -3.4821550 :EIG00006: -3.4807430 -2.5413131 -2.5385678 -2.1099086 -2.1097449 :EIG00011: -2.1089423 -2.1089418 -2.1085769 -2.1085769 -2.1084985 :EIG00016: -2.1084985 -2.1071102 -2.1070964 -1.3819401 -1.3255568 :EIG00021: -1.1456888 -1.1456888 -1.1416792 -1.1413773 -1.1413773 :EIG00026: -1.1166033 -0.4273175 -0.3423648 -0.0392984 -0.0392984 :EIG00031: -0.0337721 0.0033147 0.0698864 0.0698864 0.1102859 :EIG00036: 0.1565712 0.1954048 0.1954048 0.2378336 0.2825797 :EIG00041: 0.2825797 0.3497415 0.3757923 0.3979952 0.4219561 :EIG00046: 0.4219561 0.4439802 0.4998659 0.6150980 0.6150980 :EIG00051: 0.6699536 0.6775762 0.7191224 0.7198199 0.7794347 :EIG00056: 0.7976684 0.8168652 0.8668965 0.8668965 0.8748808 :EIG00061: 0.8779347 0.8779347 0.9236011 0.9291035 1.0158325 :EIG00066: 1.0246024 1.0246024 1.1678985 1.2417111 1.2549776 :EIG00071: 1.2549776 1.2789906 1.4459687 1.4484412 1.4512621 :EIG00076: 1.4512621 1.4624550 1.4624550 1.5028715 1.5632958 :EIG00081: 1.6046120 1.6794595 1.7254703 1.7284370 1.7284370 :EIG00086: 1.7946008 1.8117875 1.8117875 1.8269035 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180986 0.227022 2.00000000 :BAN00039: 39 0.206071 0.283924 2.00000000 :BAN00040: 40 0.227238 0.284797 2.00000000 :BAN00041: 41 0.261980 0.316451 2.00000000 :BAN00042: 42 0.284117 0.352290 2.00000000 :BAN00043: 43 0.287959 0.387482 2.00000000 :BAN00044: 44 0.291006 0.398002 2.00000000 :BAN00045: 45 0.347044 0.422444 1.91124968 :BAN00046: 46 0.347044 0.422444 1.87396446 :BAN00047: 47 0.376900 0.508641 0.11840300 :BAN00048: 48 0.377099 0.523027 0.09638287 :BAN00049: 49 0.468697 0.615098 0.00000000 :BAN00050: 50 0.468697 0.615098 0.00000000 :BAN00051: 51 0.658971 0.741032 0.00000000 :BAN00052: 52 0.675922 0.760214 0.00000000 :BAN00053: 53 0.716573 0.785619 0.00000000 Energy to separate low and high energystates: -0.11216 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89859 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49507 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.057878 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3936 6.4426 6.1866 0.0280 2.1281 4.3145 0.0000 1.3078 1.2571 1.1959 2.4258 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0904 -0.3910 6.0631 -3.4469 0.0732 -0.3786 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3032 0.1664 0.3795 0.1994 6.1133 0.3303 0.0219 0.2468 :VZZ001: EFG INSIDE SPHERE 1 = 1.131540 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.789323 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.592110.0137 0.0103 0.5475 1.0446 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0838 -0.3476 0.0107 -0.5225 9.9573 -2.1086 0.0003 -2.3614 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0871 0.1772 1.5814 0.2034 0.0565 0.3123 0.0101 0.3281 :VZZ002: EFG INSIDE SPHERE 2 = -4.413139 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.893022 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7080 0.1839 0.0098 1.9025 3.8054 0.0000 0.0235 0.0321 0.0359 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5350 5.6114 -1.1424 0.0056 -0.9327 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0966 0.0800 0.1783 0.1359 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.029356 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346796 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1426 5.3197 0.0074 0.0096 0.1442 0.0019 0.1043 :VZZ004: EFG INSIDE SPHERE 4 = 1.323189 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.930847571 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3843686784 = 26.1894071339 sum_i Sigma_oo(i)*n(i)/2= 82.0164072498 *n/2= 82.0218821431 :EORB -0.681701965406 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.386155998 Ry :2S 001: 2S -59.311617209 Ry :2PP001: 2P* -51.013718271 Ry :2P 001: 2P -50.096304722 Ry :3S 001: 3S -5.979712269 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.922 0.000 0.000 -618.922 :1S 002: 1S -860.211938915 Ry :2S 002: 2S -108.345107210 Ry :2PP002: 2P* -96.701556428 Ry :2P 002: 2P -94.014285703 Ry :3S 002: 3S -13.102525733 Ry :3PP002: 3P* -9.191502765 Ry :3P 002: 3P -8.822466549 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.381 0.000 0.000 97.381 :1S 003: 1S -289.310657951 Ry :2S 003: 2S -29.514700686 Ry :2PP003: 2P* -23.843346304 Ry :2P 003: 2P -23.572310663 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777275571 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.978020 0.000000 14883.119242 14889.097262 :RTO002: 2 39.002083 0.000000 34991.542793 35030.544876 :RTO003: 3 61.134043 0.000000 6037.072161 6098.206204 :RTO004: 4 23.386935 0.000000 439.213012 462.599947 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8258897 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0569450 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7884629 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8930222 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467962 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8288573 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0579409 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879663 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929154 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467488 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007843 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004552 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000831 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000380 :DIS : CHARGE DISTANCE ( 0.0007843 for atom 1 spin 1) 0.0003401 :BIG check (qbig,qrms,qtot) 0.261D-03 0.322D-03 0.340D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95701 DISTAN 0.0002051 :CHARG: CLM CHARGE TOTAL 4.31732 DISTAN 0.0003700 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.363D+01 :INFO : Number of Memory Steps 8 Skipping 117 :INFO : Reduction 1.0006 Expected 0.0067 Next 0.0045 All 1.0000 :INFO : Bounds 0.669D-01 0.200D+00 0.223D+02 0.669D-01 :DIRM : MEMORY 8/8 RESCALE 3.626 RED 1.001 PRED 0.007 NEXT 0.004 :INFO : DMIXM and Projections 0.669D-01 0.447D-02 :DIRP : |BROYD|= 0.401D-04 |PRATT|= 0.183D-03 ANGLE= 73.9 DEGREES :DIRB : |BROYD|= 0.593D-04 |PRATT|= 0.105D-02 ANGLE= 92.1 DEGREES MSEC1 MIXING SCHEME WITH 0.067 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8288625 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0579420 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879638 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929159 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467470 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.907894 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.675 0.000 0.000 174.675 partial forces :FOR003: 3.ATOM 3.102 0.000 0.000 -3.102 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.675 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.102 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.675000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.102000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE601:601. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39249E+00 :EFG001: EFG = 0.95174 *10**21 V / m**2 V20 TOT/SRF= 0.82423 -0.02285 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.47587 0.00000 0.00000 -0.47587 0.00000 0.00000 0.00000 -0.47587 0.00000 0.00000 -0.47587 0.00000 0.00000 0.00000 0.95174 0.00000 0.00000 0.95174 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17761E+00 :EFG002: EFG = -4.41295 *10**21 V / m**2 V20 TOT/SRF= -3.82172 -0.01415 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20647 0.00000 0.00000 2.20647 0.00000 0.00000 0.00000 2.20647 0.00000 0.00000 2.20647 0.00000 0.00000 0.00000 -4.41295 0.00000 0.00000 -4.41295 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10542E+00 :EFG003: EFG = -0.04406 *10**21 V / m**2 V20 TOT/SRF= -0.03815 -0.01082 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02203 0.00000 0.00000 0.02203 0.00000 0.00000 0.00000 0.02203 0.00000 0.00000 0.02203 0.00000 0.00000 0.00000 -0.04406 0.00000 0.00000 -0.04406 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51442E+00 :EFG004: EFG = 1.30447 *10**21 V / m**2 V20 TOT/SRF= 1.12971 -0.01521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65224 0.00000 0.00000 -0.65224 0.00000 0.00000 0.00000 -0.65224 0.00000 0.00000 -0.65224 0.00000 0.00000 0.00000 1.30447 0.00000 0.00000 1.30447 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 793.641 0.000 0.000 793.641 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.471 0.000 0.000 -100.471 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4165823E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4165823E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897962E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897962E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312634E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312634E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105172E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105172E-01 :DEN : DENSITY INTEGRALS = -7306.493019 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51878 0.20504 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28748 -0.51878 -0.76871 v5,v5c,v5x -0.51980 0.20504 -0.72484 :VZERY:v0,v0c,v0x -0.71389 0.00000 -0.71389 v5,v5c,v5x -0.71389 0.00000 -0.71389 :VZERX:v0,v0c,v0x 0.14897 0.74869 -0.59972 v5,v5c,v5x 0.14897 0.74869 -0.59972 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4935 E(BOTTOM)= -3.531 E(TOP)= -3.456 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4916388 -3.4916388 -3.4852508 -3.4852508 -3.4821541 :EIG00006: -3.4807422 -2.5413126 -2.5385673 -2.1099097 -2.1097460 :EIG00011: -2.1089434 -2.1089429 -2.1085784 -2.1085784 -2.1085000 :EIG00016: -2.1085000 -2.1071118 -2.1070980 -1.3819418 -1.3255588 :EIG00021: -1.1456883 -1.1456883 -1.1416788 -1.1413767 -1.1413767 :EIG00026: -1.1166031 -0.4273178 -0.3423649 -0.0393001 -0.0393001 :EIG00031: -0.0337736 0.0033131 0.0698846 0.0698846 0.1102856 :EIG00036: 0.1565705 0.1954050 0.1954050 0.2378328 0.2825798 :EIG00041: 0.2825798 0.3497424 0.3757928 0.3979945 0.4219564 :EIG00046: 0.4219564 0.4439795 0.4998656 0.6150984 0.6150984 :EIG00051: 0.6699536 0.6775770 0.7191223 0.7198207 0.7794350 :EIG00056: 0.7976687 0.8168657 0.8668967 0.8668967 0.8748809 :EIG00061: 0.8779351 0.8779351 0.9236005 0.9291038 1.0158332 :EIG00066: 1.0246022 1.0246022 1.1678985 1.2417109 1.2549773 :EIG00071: 1.2549773 1.2789900 1.4459690 1.4484416 1.4512623 :EIG00076: 1.4512623 1.4624547 1.4624547 1.5028723 1.5632956 :EIG00081: 1.6046118 1.6794604 1.7254707 1.7284373 1.7284373 :EIG00086: 1.7946001 1.8117874 1.8117874 1.8269040 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180986 0.227022 2.00000000 :BAN00039: 39 0.206071 0.283924 2.00000000 :BAN00040: 40 0.227238 0.284797 2.00000000 :BAN00041: 41 0.261979 0.316450 2.00000000 :BAN00042: 42 0.284117 0.352290 2.00000000 :BAN00043: 43 0.287959 0.387482 2.00000000 :BAN00044: 44 0.291006 0.398002 2.00000000 :BAN00045: 45 0.347044 0.422444 1.91124893 :BAN00046: 46 0.347044 0.422444 1.87396538 :BAN00047: 47 0.376900 0.508641 0.11840195 :BAN00048: 48 0.377099 0.523027 0.09638373 :BAN00049: 49 0.468697 0.615098 0.00000000 :BAN00050: 50 0.468697 0.615098 0.00000000 :BAN00051: 51 0.658972 0.741033 0.00000000 :BAN00052: 52 0.675923 0.760214 0.00000000 :BAN00053: 53 0.716573 0.785619 0.00000000 Energy to separate low and high energystates: -0.11216 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89859 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49507 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.057879 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3936 6.4426 6.1866 0.0280 2.1281 4.3145 0.0000 1.3078 1.2571 1.1959 2.4258 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0904 -0.3910 6.0631 -3.4469 0.0732 -0.3786 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3032 0.1664 0.3795 0.1994 6.1133 0.3303 0.0219 0.2468 :VZZ001: EFG INSIDE SPHERE 1 = 1.131912 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.789324 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.592110.0137 0.0103 0.5475 1.0446 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0838 -0.3476 0.0107 -0.5225 9.9573 -2.1086 0.0003 -2.3614 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0871 0.1772 1.5814 0.2034 0.0565 0.3123 0.0101 0.3281 :VZZ002: EFG INSIDE SPHERE 2 = -4.413235 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.893021 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1839 0.0098 1.9025 3.8054 0.0000 0.0235 0.0321 0.0359 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5350 5.6114 -1.1424 0.0056 -0.9328 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0966 0.0800 0.1783 0.1359 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.029357 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346798 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1426 5.3197 0.0074 0.0096 0.1442 0.0019 0.1043 :VZZ004: EFG INSIDE SPHERE 4 = 1.323161 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.930896114 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3843686784 = 26.1894071339 sum_i Sigma_oo(i)*n(i)/2= 82.0164072498 *n/2= 82.0218821431 :EORB -0.681701965406 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.386156854 Ry :2S 001: 2S -59.311617742 Ry :2PP001: 2P* -51.013718858 Ry :2P 001: 2P -50.096305304 Ry :3S 001: 3S -5.979712289 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.952 0.000 0.000 -618.952 :1S 002: 1S -860.211940987 Ry :2S 002: 2S -108.345109053 Ry :2PP002: 2P* -96.701558307 Ry :2P 002: 2P -94.014287577 Ry :3S 002: 3S -13.102527176 Ry :3PP002: 3P* -9.191504198 Ry :3P 002: 3P -8.822467972 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.378 0.000 0.000 97.378 :1S 003: 1S -289.310657646 Ry :2S 003: 2S -29.514700148 Ry :2PP003: 2P* -23.843345790 Ry :2P 003: 2P -23.572310148 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777278227 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.978023 0.000000 14883.119264 14889.097286 :RTO002: 2 39.002105 0.000000 34991.542832 35030.544938 :RTO003: 3 61.134037 0.000000 6037.072164 6098.206202 :RTO004: 4 23.386941 0.000000 439.213013 462.599953 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8258835 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0569460 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7884641 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8930212 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467982 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8288625 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0579420 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879638 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929159 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467470 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007845 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004581 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000818 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000410 :DIS : CHARGE DISTANCE ( 0.0007845 for atom 1 spin 1) 0.0003413 :BIG check (qbig,qrms,qtot) 0.262D-03 0.323D-03 0.341D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95700 DISTAN 0.0002045 :CHARG: CLM CHARGE TOTAL 4.31732 DISTAN 0.0003704 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.362D+01 :INFO : Number of Memory Steps 8 Skipping 118 :INFO : Reduction 0.9991 Expected 0.0045 Next 0.0093 All 1.0009 :INFO : Bounds 0.668D-01 0.200D+00 0.107D+02 0.668D-01 :DIRM : MEMORY 8/8 RESCALE 3.616 RED 0.999 PRED 0.004 NEXT 0.009 :INFO : DMIXM and Projections 0.668D-01 0.934D-02 :DIRP : |BROYD|= 0.278D-04 |PRATT|= 0.182D-03 ANGLE= 136.2 DEGREES :DIRB : |BROYD|= 0.112D-03 |PRATT|= 0.105D-02 ANGLE= 157.4 DEGREES MSEC1 MIXING SCHEME WITH 0.067 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8288616 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0579439 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879620 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929161 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467472 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.907894 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.689 0.000 0.000 174.689 partial forces :FOR003: 3.ATOM 3.093 0.000 0.000 -3.093 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.689 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.093 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.689000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.093000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE602:602. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39249E+00 :EFG001: EFG = 0.95113 *10**21 V / m**2 V20 TOT/SRF= 0.82370 -0.02284 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.47556 0.00000 0.00000 -0.47556 0.00000 0.00000 0.00000 -0.47556 0.00000 0.00000 -0.47556 0.00000 0.00000 0.00000 0.95113 0.00000 0.00000 0.95113 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17760E+00 :EFG002: EFG = -4.41347 *10**21 V / m**2 V20 TOT/SRF= -3.82218 -0.01415 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20674 0.00000 0.00000 2.20674 0.00000 0.00000 0.00000 2.20674 0.00000 0.00000 2.20674 0.00000 0.00000 0.00000 -4.41347 0.00000 0.00000 -4.41347 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10542E+00 :EFG003: EFG = -0.04409 *10**21 V / m**2 V20 TOT/SRF= -0.03818 -0.01082 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02204 0.00000 0.00000 0.02204 0.00000 0.00000 0.00000 0.02204 0.00000 0.00000 0.02204 0.00000 0.00000 0.00000 -0.04409 0.00000 0.00000 -0.04409 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51442E+00 :EFG004: EFG = 1.30445 *10**21 V / m**2 V20 TOT/SRF= 1.12968 -0.01521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65222 0.00000 0.00000 -0.65222 0.00000 0.00000 0.00000 -0.65222 0.00000 0.00000 -0.65222 0.00000 0.00000 0.00000 1.30445 0.00000 0.00000 1.30445 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 793.659 0.000 0.000 793.659 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.475 0.000 0.000 -100.475 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4166015E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4166015E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897954E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897954E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312631E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312631E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105169E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105169E-01 :DEN : DENSITY INTEGRALS = -7306.492903 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51878 0.20504 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28748 -0.51878 -0.76871 v5,v5c,v5x -0.51979 0.20504 -0.72484 :VZERY:v0,v0c,v0x -0.71389 0.00000 -0.71389 v5,v5c,v5x -0.71389 0.00000 -0.71389 :VZERX:v0,v0c,v0x 0.14897 0.74869 -0.59972 v5,v5c,v5x 0.14897 0.74869 -0.59972 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4935 E(BOTTOM)= -3.531 E(TOP)= -3.456 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4916399 -3.4916399 -3.4852519 -3.4852519 -3.4821515 :EIG00006: -3.4807396 -2.5413124 -2.5385671 -2.1099116 -2.1097479 :EIG00011: -2.1089453 -2.1089448 -2.1085802 -2.1085802 -2.1085017 :EIG00016: -2.1085017 -2.1071135 -2.1070997 -1.3819417 -1.3255587 :EIG00021: -1.1456882 -1.1456882 -1.1416786 -1.1413766 -1.1413766 :EIG00026: -1.1166029 -0.4273184 -0.3423656 -0.0392999 -0.0392999 :EIG00031: -0.0337736 0.0033132 0.0698847 0.0698847 0.1102857 :EIG00036: 0.1565698 0.1954054 0.1954054 0.2378317 0.2825798 :EIG00041: 0.2825798 0.3497436 0.3757937 0.3979931 0.4219569 :EIG00046: 0.4219569 0.4439782 0.4998654 0.6150983 0.6150983 :EIG00051: 0.6699534 0.6775770 0.7191216 0.7198206 0.7794351 :EIG00056: 0.7976687 0.8168657 0.8668966 0.8668966 0.8748809 :EIG00061: 0.8779351 0.8779351 0.9236007 0.9291041 1.0158333 :EIG00066: 1.0246019 1.0246019 1.1678982 1.2417107 1.2549772 :EIG00071: 1.2549772 1.2789901 1.4459685 1.4484413 1.4512624 :EIG00076: 1.4512624 1.4624545 1.4624545 1.5028720 1.5632956 :EIG00081: 1.6046118 1.6794604 1.7254707 1.7284373 1.7284373 :EIG00086: 1.7946003 1.8117870 1.8117870 1.8269043 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180986 0.227022 2.00000000 :BAN00039: 39 0.206071 0.283924 2.00000000 :BAN00040: 40 0.227238 0.284797 2.00000000 :BAN00041: 41 0.261978 0.316450 2.00000000 :BAN00042: 42 0.284117 0.352292 2.00000000 :BAN00043: 43 0.287959 0.387483 2.00000000 :BAN00044: 44 0.291005 0.398000 2.00000000 :BAN00045: 45 0.347045 0.422444 1.91124657 :BAN00046: 46 0.347045 0.422444 1.87396567 :BAN00047: 47 0.376901 0.508641 0.11840144 :BAN00048: 48 0.377100 0.523027 0.09638631 :BAN00049: 49 0.468697 0.615098 0.00000000 :BAN00050: 50 0.468697 0.615098 0.00000000 :BAN00051: 51 0.658971 0.741033 0.00000000 :BAN00052: 52 0.675923 0.760214 0.00000000 :BAN00053: 53 0.716573 0.785619 0.00000000 Energy to separate low and high energystates: -0.11216 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89859 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49507 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.057874 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3936 6.4426 6.1866 0.0280 2.1281 4.3145 0.0000 1.3078 1.2571 1.1959 2.4258 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0904 -0.3910 6.0631 -3.4469 0.0732 -0.3786 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3032 0.1663 0.3795 0.1994 6.1133 0.3303 0.0219 0.2468 :VZZ001: EFG INSIDE SPHERE 1 = 1.133051 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.789327 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.592110.0137 0.0103 0.5475 1.0446 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0838 -0.3476 0.0107 -0.5225 9.9573 -2.1086 0.0003 -2.3614 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0871 0.1772 1.5814 0.2034 0.0565 0.3123 0.0101 0.3281 :VZZ002: EFG INSIDE SPHERE 2 = -4.413231 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.893021 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1839 0.0098 1.9025 3.8054 0.0000 0.0235 0.0321 0.0359 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5350 5.6114 -1.1424 0.0056 -0.9328 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0966 0.0800 0.1783 0.1359 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.029363 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346798 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1426 5.3197 0.0074 0.0096 0.1442 0.0019 0.1043 :VZZ004: EFG INSIDE SPHERE 4 = 1.323168 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.930929688 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3843686784 = 26.1894071339 sum_i Sigma_oo(i)*n(i)/2= 82.0164072498 *n/2= 82.0218821431 :EORB -0.681701965406 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.386157088 Ry :2S 001: 2S -59.311618054 Ry :2PP001: 2P* -51.013719166 Ry :2P 001: 2P -50.096305612 Ry :3S 001: 3S -5.979712158 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.962 0.000 0.000 -618.962 :1S 002: 1S -860.211943692 Ry :2S 002: 2S -108.345111495 Ry :2PP002: 2P* -96.701560794 Ry :2P 002: 2P -94.014290058 Ry :3S 002: 3S -13.102529048 Ry :3PP002: 3P* -9.191506061 Ry :3P 002: 3P -8.822469824 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.380 0.000 0.000 97.380 :1S 003: 1S -289.310657333 Ry :2S 003: 2S -29.514699871 Ry :2PP003: 2P* -23.843345508 Ry :2P 003: 2P -23.572309867 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777278526 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.978017 0.000000 14883.119281 14889.097298 :RTO002: 2 39.002128 0.000000 34991.542850 35030.544979 :RTO003: 3 61.134036 0.000000 6037.072164 6098.206201 :RTO004: 4 23.386942 0.000000 439.213013 462.599955 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8258870 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0569407 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7884674 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8930213 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467983 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8288616 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0579439 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879620 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929161 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467472 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007893 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004623 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000818 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000413 :DIS : CHARGE DISTANCE ( 0.0007893 for atom 1 spin 1) 0.0003437 :BIG check (qbig,qrms,qtot) 0.263D-03 0.325D-03 0.344D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95701 DISTAN 0.0002065 :CHARG: CLM CHARGE TOTAL 4.31732 DISTAN 0.0003739 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.362D+01 :INFO : Number of Memory Steps 8 Skipping 119 :INFO : Reduction 1.0096 Expected 0.0093 Next 0.0025 All 1.0095 :INFO : Bounds 0.662D-01 0.200D+00 0.400D+02 0.662D-01 :DIRM : MEMORY 8/8 RESCALE 3.617 RED 1.010 PRED 0.009 NEXT 0.003 :INFO : DMIXM and Projections 0.662D-01 0.250D-02 :DIRP : |BROYD|= 0.549D-04 |PRATT|= 0.182D-03 ANGLE= 47.3 DEGREES :DIRB : |BROYD|= 0.226D-03 |PRATT|= 0.105D-02 ANGLE= 23.7 DEGREES MSEC1 MIXING SCHEME WITH 0.066 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8288630 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0579404 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879654 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929159 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467468 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.907893 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.697 0.000 0.000 174.697 partial forces :FOR003: 3.ATOM 3.095 0.000 0.000 -3.095 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.697 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.095 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.697000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.095000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE603:603. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39249E+00 :EFG001: EFG = 0.95226 *10**21 V / m**2 V20 TOT/SRF= 0.82468 -0.02285 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.47613 0.00000 0.00000 -0.47613 0.00000 0.00000 0.00000 -0.47613 0.00000 0.00000 -0.47613 0.00000 0.00000 0.00000 0.95226 0.00000 0.00000 0.95226 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17761E+00 :EFG002: EFG = -4.41236 *10**21 V / m**2 V20 TOT/SRF= -3.82122 -0.01415 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20618 0.00000 0.00000 2.20618 0.00000 0.00000 0.00000 2.20618 0.00000 0.00000 2.20618 0.00000 0.00000 0.00000 -4.41236 0.00000 0.00000 -4.41236 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10542E+00 :EFG003: EFG = -0.04401 *10**21 V / m**2 V20 TOT/SRF= -0.03811 -0.01082 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02200 0.00000 0.00000 0.02200 0.00000 0.00000 0.00000 0.02200 0.00000 0.00000 0.02200 0.00000 0.00000 0.00000 -0.04401 0.00000 0.00000 -0.04401 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51442E+00 :EFG004: EFG = 1.30450 *10**21 V / m**2 V20 TOT/SRF= 1.12973 -0.01521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65225 0.00000 0.00000 -0.65225 0.00000 0.00000 0.00000 -0.65225 0.00000 0.00000 -0.65225 0.00000 0.00000 0.00000 1.30450 0.00000 0.00000 1.30450 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 793.634 0.000 0.000 793.634 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.469 0.000 0.000 -100.469 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4165633E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4165633E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897982E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897982E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312634E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312634E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105177E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105177E-01 :DEN : DENSITY INTEGRALS = -7306.493119 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51877 0.20504 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28748 -0.51877 -0.76871 v5,v5c,v5x -0.51980 0.20504 -0.72484 :VZERY:v0,v0c,v0x -0.71389 0.00000 -0.71389 v5,v5c,v5x -0.71389 0.00000 -0.71389 :VZERX:v0,v0c,v0x 0.14897 0.74869 -0.59972 v5,v5c,v5x 0.14897 0.74869 -0.59972 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4935 E(BOTTOM)= -3.531 E(TOP)= -3.456 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4916379 -3.4916379 -3.4852499 -3.4852499 -3.4821569 :EIG00006: -3.4807450 -2.5413127 -2.5385675 -2.1099078 -2.1097441 :EIG00011: -2.1089415 -2.1089411 -2.1085768 -2.1085768 -2.1084983 :EIG00016: -2.1084983 -2.1071102 -2.1070964 -1.3819419 -1.3255588 :EIG00021: -1.1456884 -1.1456884 -1.1416790 -1.1413768 -1.1413768 :EIG00026: -1.1166033 -0.4273174 -0.3423643 -0.0393002 -0.0393002 :EIG00031: -0.0337736 0.0033131 0.0698845 0.0698845 0.1102855 :EIG00036: 0.1565711 0.1954045 0.1954045 0.2378337 0.2825797 :EIG00041: 0.2825797 0.3497410 0.3757918 0.3979957 0.4219557 :EIG00046: 0.4219557 0.4439808 0.4998658 0.6150983 0.6150983 :EIG00051: 0.6699537 0.6775769 0.7191229 0.7198209 0.7794350 :EIG00056: 0.7976686 0.8168656 0.8668966 0.8668966 0.8748808 :EIG00061: 0.8779350 0.8779350 0.9236004 0.9291034 1.0158330 :EIG00066: 1.0246025 1.0246025 1.1678987 1.2417110 1.2549774 :EIG00071: 1.2549774 1.2789899 1.4459693 1.4484419 1.4512621 :EIG00076: 1.4512621 1.4624548 1.4624548 1.5028724 1.5632955 :EIG00081: 1.6046117 1.6794604 1.7254707 1.7284373 1.7284373 :EIG00086: 1.7945998 1.8117876 1.8117876 1.8269038 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180986 0.227023 2.00000000 :BAN00039: 39 0.206071 0.283923 2.00000000 :BAN00040: 40 0.227238 0.284796 2.00000000 :BAN00041: 41 0.261980 0.316450 2.00000000 :BAN00042: 42 0.284117 0.352289 2.00000000 :BAN00043: 43 0.287958 0.387481 2.00000000 :BAN00044: 44 0.291006 0.398003 2.00000000 :BAN00045: 45 0.347043 0.422443 1.91125129 :BAN00046: 46 0.347043 0.422443 1.87396522 :BAN00047: 47 0.376899 0.508641 0.11840242 :BAN00048: 48 0.377098 0.523027 0.09638107 :BAN00049: 49 0.468697 0.615098 0.00000000 :BAN00050: 50 0.468697 0.615098 0.00000000 :BAN00051: 51 0.658972 0.741033 0.00000000 :BAN00052: 52 0.675922 0.760214 0.00000000 :BAN00053: 53 0.716574 0.785619 0.00000000 Energy to separate low and high energystates: -0.11216 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89859 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49507 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.057886 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3936 6.4426 6.1866 0.0280 2.1281 4.3145 0.0000 1.3078 1.2571 1.1959 2.4258 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0904 -0.3910 6.0631 -3.4469 0.0732 -0.3786 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3032 0.1664 0.3795 0.1994 6.1133 0.3303 0.0219 0.2468 :VZZ001: EFG INSIDE SPHERE 1 = 1.130773 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.789320 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.592110.0137 0.0103 0.5475 1.0446 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0838 -0.3476 0.0107 -0.5225 9.9573 -2.1086 0.0003 -2.3614 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0871 0.1772 1.5814 0.2034 0.0565 0.3123 0.0101 0.3281 :VZZ002: EFG INSIDE SPHERE 2 = -4.413253 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.893021 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1839 0.0098 1.9025 3.8054 0.0000 0.0235 0.0321 0.0359 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5350 5.6114 -1.1424 0.0056 -0.9328 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0966 0.0800 0.1783 0.1359 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.029352 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346798 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1426 5.3197 0.0074 0.0096 0.1442 0.0019 0.1043 :VZZ004: EFG INSIDE SPHERE 4 = 1.323156 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.930869494 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3843686784 = 26.1894071339 sum_i Sigma_oo(i)*n(i)/2= 82.0164072498 *n/2= 82.0218821431 :EORB -0.681701965406 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.386156878 Ry :2S 001: 2S -59.311617685 Ry :2PP001: 2P* -51.013718804 Ry :2P 001: 2P -50.096305250 Ry :3S 001: 3S -5.979712597 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.952 0.000 0.000 -618.952 :1S 002: 1S -860.211938315 Ry :2S 002: 2S -108.345106643 Ry :2PP002: 2P* -96.701555852 Ry :2P 002: 2P -94.014285128 Ry :3S 002: 3S -13.102525370 Ry :3PP002: 3P* -9.191502401 Ry :3P 002: 3P -8.822466188 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.379 0.000 0.000 97.379 :1S 003: 1S -289.310658147 Ry :2S 003: 2S -29.514700546 Ry :2PP003: 2P* -23.843346201 Ry :2P 003: 2P -23.572310559 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777277575 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.978029 0.000000 14883.119246 14889.097275 :RTO002: 2 39.002083 0.000000 34991.542812 35030.544895 :RTO003: 3 61.134039 0.000000 6037.072167 6098.206206 :RTO004: 4 23.386939 0.000000 439.213012 462.599950 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8258790 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0569521 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7884608 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8930209 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467978 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8288630 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0579404 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929159 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467468 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007797 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004541 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000815 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000404 :DIS : CHARGE DISTANCE ( 0.0007797 for atom 1 spin 1) 0.0003389 :BIG check (qbig,qrms,qtot) 0.260D-03 0.321D-03 0.339D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95700 DISTAN 0.0002028 :CHARG: CLM CHARGE TOTAL 4.31732 DISTAN 0.0003668 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.452D+01 :INFO : Number of Memory Steps 8 Skipping 120 :INFO : Reduction 0.9814 Expected 0.0025 Next 0.1697 All 0.9811 :INFO : Bounds 0.675D-01 0.200D+00 0.589D+00 0.675D-01 :DIRM : MEMORY 8/8 RESCALE 4.519 RED 0.981 PRED 0.003 NEXT 0.170 :INFO : DMIXM and Projections 0.675D-01 0.170D+00 :DIRP : |BROYD|= 0.234D-02 |PRATT|= 0.228D-03 ANGLE= 42.1 DEGREES :DIRB : |BROYD|= 0.115D-01 |PRATT|= 0.106D-02 ANGLE= 21.2 DEGREES MSEC1 MIXING SCHEME WITH 0.067 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8288735 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0577354 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7881464 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929396 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467419 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.907896 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.682 0.000 0.000 174.682 partial forces :FOR003: 3.ATOM 3.090 0.000 0.000 -3.090 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.682 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.090 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.682000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.090000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE604:604. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39234E+00 :EFG001: EFG = 1.00601 *10**21 V / m**2 V20 TOT/SRF= 0.87123 -0.02292 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50301 0.00000 0.00000 -0.50301 0.00000 0.00000 0.00000 -0.50301 0.00000 0.00000 -0.50301 0.00000 0.00000 0.00000 1.00601 0.00000 0.00000 1.00601 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17761E+00 :EFG002: EFG = -4.40592 *10**21 V / m**2 V20 TOT/SRF= -3.81564 -0.01413 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20296 0.00000 0.00000 2.20296 0.00000 0.00000 0.00000 2.20296 0.00000 0.00000 2.20296 0.00000 0.00000 0.00000 -4.40592 0.00000 0.00000 -4.40592 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10547E+00 :EFG003: EFG = -0.03812 *10**21 V / m**2 V20 TOT/SRF= -0.03301 -0.01071 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.01906 0.00000 0.00000 0.01906 0.00000 0.00000 0.00000 0.01906 0.00000 0.00000 0.01906 0.00000 0.00000 0.00000 -0.03812 0.00000 0.00000 -0.03812 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51447E+00 :EFG004: EFG = 1.30350 *10**21 V / m**2 V20 TOT/SRF= 1.12886 -0.01524 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65175 0.00000 0.00000 -0.65175 0.00000 0.00000 0.00000 -0.65175 0.00000 0.00000 -0.65175 0.00000 0.00000 0.00000 1.30350 0.00000 0.00000 1.30350 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 793.410 0.000 0.000 793.410 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.370 0.000 0.000 -100.370 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4161619E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4161619E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3893437E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3893437E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312404E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312404E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105630E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105630E-01 :DEN : DENSITY INTEGRALS = -7306.495705 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51878 0.20510 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28754 -0.51878 -0.76876 v5,v5c,v5x -0.51973 0.20510 -0.72483 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14896 0.74868 -0.59972 v5,v5c,v5x 0.14896 0.74868 -0.59972 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4935 E(BOTTOM)= -3.531 E(TOP)= -3.456 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4916299 -3.4916299 -3.4852414 -3.4852414 -3.4824443 :EIG00006: -3.4810326 -2.5412598 -2.5385146 -2.1098592 -2.1096956 :EIG00011: -2.1088929 -2.1088925 -2.1085292 -2.1085292 -2.1084508 :EIG00016: -2.1084508 -2.1070625 -2.1070487 -1.3818919 -1.3255080 :EIG00021: -1.1456319 -1.1456319 -1.1416355 -1.1413202 -1.1413202 :EIG00026: -1.1165592 -0.4273499 -0.3423662 -0.0392512 -0.0392512 :EIG00031: -0.0337273 0.0033666 0.0699340 0.0699340 0.1102269 :EIG00036: 0.1565565 0.1952923 0.1952923 0.2378277 0.2824992 :EIG00041: 0.2824992 0.3495665 0.3756680 0.3980188 0.4218360 :EIG00046: 0.4218360 0.4440121 0.4998707 0.6150560 0.6150560 :EIG00051: 0.6699427 0.6775815 0.7191286 0.7198352 0.7794910 :EIG00056: 0.7977050 0.8169218 0.8669188 0.8669188 0.8749023 :EIG00061: 0.8779672 0.8779672 0.9236150 0.9290348 1.0158170 :EIG00066: 1.0246041 1.0246041 1.1678980 1.2417012 1.2549804 :EIG00071: 1.2549804 1.2790388 1.4459480 1.4484081 1.4512110 :EIG00076: 1.4512110 1.4624710 1.4624710 1.5028752 1.5632561 :EIG00081: 1.6046066 1.6794525 1.7254449 1.7284285 1.7284285 :EIG00086: 1.7946416 1.8117915 1.8117915 1.8268653 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180937 0.227008 2.00000000 :BAN00039: 39 0.205976 0.283807 2.00000000 :BAN00040: 40 0.227165 0.284708 2.00000000 :BAN00041: 41 0.261952 0.316390 2.00000000 :BAN00042: 42 0.284020 0.352114 2.00000000 :BAN00043: 43 0.287832 0.387370 2.00000000 :BAN00044: 44 0.290974 0.398026 2.00000000 :BAN00045: 45 0.346907 0.422324 1.91144521 :BAN00046: 46 0.346907 0.422324 1.87399738 :BAN00047: 47 0.376732 0.508596 0.11841890 :BAN00048: 48 0.376930 0.522995 0.09613852 :BAN00049: 49 0.468634 0.615056 0.00000000 :BAN00050: 50 0.468634 0.615056 0.00000000 :BAN00051: 51 0.658999 0.741020 0.00000000 :BAN00052: 52 0.675930 0.760226 0.00000000 :BAN00053: 53 0.716544 0.785636 0.00000000 Energy to separate low and high energystates: -0.11212 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89851 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49499 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.058688 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3936 6.4426 6.1873 0.0280 2.1281 4.3145 0.0000 1.3084 1.2562 1.1953 2.4273 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0904 -0.3910 6.0631 -3.4470 0.0733 -0.3786 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3032 0.1663 0.3795 0.1993 6.1140 0.3302 0.0219 0.2467 :VZZ001: EFG INSIDE SPHERE 1 = 1.037892 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.789021 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1708 1.591810.0137 0.0103 0.5474 1.0444 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0837 -0.3476 0.0107 -0.5223 9.9573 -2.1086 0.0003 -2.3607 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0871 0.1771 1.5811 0.2033 0.0565 0.3121 0.0101 0.3280 :VZZ002: EFG INSIDE SPHERE 2 = -4.410120 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892931 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5350 5.6114 -1.1423 0.0056 -0.9328 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0800 0.1782 0.1359 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.028311 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346764 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3412 0.0406 -1.1520 0.0117 -1.2816 0.0048 -1.3076 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1425 5.3196 0.0075 0.0096 0.1441 0.0019 0.1043 :VZZ004: EFG INSIDE SPHERE 4 = 1.323557 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.931199677 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3843686784 = 26.1894071339 sum_i Sigma_oo(i)*n(i)/2= 82.0164072498 *n/2= 82.0218821431 :EORB -0.681701965406 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.386140391 Ry :2S 001: 2S -59.311607997 Ry :2PP001: 2P* -51.013706551 Ry :2P 001: 2P -50.096293264 Ry :3S 001: 3S -5.979797797 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.931 0.000 0.000 -618.931 :1S 002: 1S -860.211898348 Ry :2S 002: 2S -108.345072870 Ry :2PP002: 2P* -96.701521886 Ry :2P 002: 2P -94.014251193 Ry :3S 002: 3S -13.102475039 Ry :3PP002: 3P* -9.191452237 Ry :3P 002: 3P -8.822415791 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.320 0.000 0.000 97.320 :1S 003: 1S -289.310600946 Ry :2S 003: 2S -29.514646886 Ry :2PP003: 2P* -23.843292243 Ry :2P 003: 2P -23.572256620 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777221402 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.979002 0.000000 14883.117844 14889.096846 :RTO002: 2 39.001016 0.000000 34991.541806 35030.542822 :RTO003: 3 61.133772 0.000000 6037.072163 6098.205935 :RTO004: 4 23.386873 0.000000 439.213013 462.599886 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8251215 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0577541 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7881612 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929313 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467638 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8288735 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0577354 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7881464 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929396 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467419 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002060 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000587 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000212 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000212 :DIS : CHARGE DISTANCE ( 0.0002060 for atom 1 spin 1) 0.0000768 :BIG check (qbig,qrms,qtot) 0.687D-04 0.765D-04 0.768D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95606 DISTAN 0.0000816 :CHARG: CLM CHARGE TOTAL 4.31733 DISTAN 0.0000555 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.416D+01 :INFO : Number of Memory Steps 8 Skipping 121 :INFO : Reduction 0.3040 Expected 0.1697 Next 0.9934 All 0.1683 :INFO : Bounds 0.135D+00 0.200D+00 0.101D+00 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 4.161 RED 0.304 PRED 0.170 NEXT 0.993 :INFO : DMIXM and Projections 0.101D+00 0.993D+00 :DIRP : |BROYD|= 0.164D-03 |PRATT|= 0.126D-03 ANGLE= 10.3 DEGREES :DIRB : |BROYD|= 0.289D-03 |PRATT|= 0.266D-03 ANGLE= 18.5 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8288674 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0577373 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7881466 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929383 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467442 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.908080 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.479 0.000 0.000 174.479 partial forces :FOR003: 3.ATOM 3.050 0.000 0.000 -3.050 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.479 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.050 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.479000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.050000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE605:605. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39232E+00 :EFG001: EFG = 1.00486 *10**21 V / m**2 V20 TOT/SRF= 0.87023 -0.02293 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50243 0.00000 0.00000 -0.50243 0.00000 0.00000 0.00000 -0.50243 0.00000 0.00000 -0.50243 0.00000 0.00000 0.00000 1.00486 0.00000 0.00000 1.00486 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17760E+00 :EFG002: EFG = -4.40708 *10**21 V / m**2 V20 TOT/SRF= -3.81664 -0.01413 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20354 0.00000 0.00000 2.20354 0.00000 0.00000 0.00000 2.20354 0.00000 0.00000 2.20354 0.00000 0.00000 0.00000 -4.40708 0.00000 0.00000 -4.40708 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10548E+00 :EFG003: EFG = -0.03862 *10**21 V / m**2 V20 TOT/SRF= -0.03344 -0.01071 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.01931 0.00000 0.00000 0.01931 0.00000 0.00000 0.00000 0.01931 0.00000 0.00000 0.01931 0.00000 0.00000 0.00000 -0.03862 0.00000 0.00000 -0.03862 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51448E+00 :EFG004: EFG = 1.30358 *10**21 V / m**2 V20 TOT/SRF= 1.12894 -0.01523 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65179 0.00000 0.00000 -0.65179 0.00000 0.00000 0.00000 -0.65179 0.00000 0.00000 -0.65179 0.00000 0.00000 0.00000 1.30358 0.00000 0.00000 1.30358 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 793.816 0.000 0.000 793.816 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.483 0.000 0.000 -100.483 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4161554E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4161554E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3893338E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3893338E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312439E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312439E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105584E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105584E-01 :DEN : DENSITY INTEGRALS = -7306.496345 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51880 0.20512 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28756 -0.51880 -0.76876 v5,v5c,v5x -0.51971 0.20512 -0.72483 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14896 0.74868 -0.59972 v5,v5c,v5x 0.14896 0.74868 -0.59972 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4935 E(BOTTOM)= -3.531 E(TOP)= -3.456 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4916338 -3.4916338 -3.4852452 -3.4852452 -3.4824379 :EIG00006: -3.4810262 -2.5412505 -2.5385054 -2.1098637 -2.1097001 :EIG00011: -2.1088974 -2.1088969 -2.1085334 -2.1085334 -2.1084550 :EIG00016: -2.1084550 -2.1070666 -2.1070528 -1.3818748 -1.3254899 :EIG00021: -1.1456225 -1.1456225 -1.1416266 -1.1413109 -1.1413109 :EIG00026: -1.1165494 -0.4273592 -0.3423724 -0.0392337 -0.0392337 :EIG00031: -0.0337133 0.0033834 0.0699519 0.0699519 0.1102235 :EIG00036: 0.1565498 0.1952875 0.1952875 0.2378184 0.2824928 :EIG00041: 0.2824928 0.3495666 0.3756700 0.3980116 0.4218326 :EIG00046: 0.4218326 0.4440055 0.4998716 0.6150553 0.6150553 :EIG00051: 0.6699405 0.6775874 0.7191237 0.7198397 0.7795006 :EIG00056: 0.7977122 0.8169307 0.8669236 0.8669236 0.8749085 :EIG00061: 0.8779733 0.8779733 0.9236214 0.9290323 1.0158182 :EIG00066: 1.0246029 1.0246029 1.1678997 1.2417011 1.2549809 :EIG00071: 1.2549809 1.2790461 1.4459421 1.4484016 1.4512079 :EIG00076: 1.4512079 1.4624753 1.4624753 1.5028781 1.5632536 :EIG00081: 1.6046097 1.6794575 1.7254421 1.7284281 1.7284281 :EIG00086: 1.7946558 1.8117911 1.8117911 1.8268611 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180929 0.227002 2.00000000 :BAN00039: 39 0.205971 0.283806 2.00000000 :BAN00040: 40 0.227159 0.284708 2.00000000 :BAN00041: 41 0.261944 0.316384 2.00000000 :BAN00042: 42 0.284013 0.352114 2.00000000 :BAN00043: 43 0.287825 0.387372 2.00000000 :BAN00044: 44 0.290968 0.398019 2.00000000 :BAN00045: 45 0.346906 0.422321 1.91144190 :BAN00046: 46 0.346906 0.422321 1.87400385 :BAN00047: 47 0.376731 0.508595 0.11841144 :BAN00048: 48 0.376930 0.522993 0.09614281 :BAN00049: 49 0.468631 0.615055 0.00000000 :BAN00050: 50 0.468631 0.615055 0.00000000 :BAN00051: 51 0.659004 0.741021 0.00000000 :BAN00052: 52 0.675936 0.760229 0.00000000 :BAN00053: 53 0.716539 0.785640 0.00000000 Energy to separate low and high energystates: -0.11210 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89851 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49499 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.058807 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3937 6.4426 6.1874 0.0280 2.1281 4.3144 0.0000 1.3107 1.2568 1.1940 2.4259 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0904 -0.3910 6.0631 -3.4470 0.0733 -0.3786 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3033 0.1667 0.3794 0.1995 6.1141 0.3301 0.0219 0.2467 :VZZ001: EFG INSIDE SPHERE 1 = 0.971151 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788843 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1708 1.591710.0138 0.0103 0.5472 1.0445 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0837 -0.3476 0.0107 -0.5223 9.9573 -2.1086 0.0003 -2.3607 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0871 0.1772 1.5810 0.2034 0.0565 0.3120 0.0101 0.3280 :VZZ002: EFG INSIDE SPHERE 2 = -4.370840 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892920 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5350 5.6114 -1.1423 0.0056 -0.9328 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0799 0.1782 0.1359 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.028732 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346741 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3412 0.0406 -1.1520 0.0117 -1.2816 0.0048 -1.3076 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1426 5.3196 0.0075 0.0096 0.1440 0.0019 0.1041 :VZZ004: EFG INSIDE SPHERE 4 = 1.325038 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.932127865 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3927731113 = 26.1905961581 sum_i Sigma_oo(i)*n(i)/2= 82.023818187 *n/2= 82.0666060783 :EORB -0.68704083424 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.386126752 Ry :2S 001: 2S -59.311596473 Ry :2PP001: 2P* -51.013694596 Ry :2P 001: 2P -50.096281350 Ry :3S 001: 3S -5.979797404 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 619.105 0.000 0.000 -619.105 :1S 002: 1S -860.211897671 Ry :2S 002: 2S -108.345073462 Ry :2PP002: 2P* -96.701522228 Ry :2P 002: 2P -94.014251568 Ry :3S 002: 3S -13.102479171 Ry :3PP002: 3P* -9.191456380 Ry :3P 002: 3P -8.822419991 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.376 0.000 0.000 97.376 :1S 003: 1S -289.310591468 Ry :2S 003: 2S -29.514637149 Ry :2PP003: 2P* -23.843282518 Ry :2P 003: 2P -23.572246894 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777201274 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.980246 0.000000 14883.117555 14889.097801 :RTO002: 2 38.998115 0.000000 34991.541853 35030.539968 :RTO003: 3 61.133513 0.000000 6037.072155 6098.205668 :RTO004: 4 23.386854 0.000000 439.213010 462.599864 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8253062 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0578737 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879834 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929201 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467410 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8288674 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0577373 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7881466 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929383 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467442 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001999 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001501 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000226 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000071 :DIS : CHARGE DISTANCE ( 0.0001999 for atom 1 spin 1) 0.0000949 :BIG check (qbig,qrms,qtot) 0.666D-04 0.888D-04 0.949D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95619 DISTAN 0.0001660 :CHARG: CLM CHARGE TOTAL 4.31733 DISTAN 0.0001977 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.407D+01 :INFO : Number of Memory Steps 8 Skipping 122 :INFO : Reduction 2.9025 Expected 0.9934 Next 0.3018 All 3.2938 :INFO : Bounds 0.503D-01 0.200D+00 0.331D+00 0.503D-01 :DIRM : MEMORY 8/8 RESCALE 4.070 RED 2.902 PRED 0.993 NEXT 0.302 :INFO : DMIXM and Projections 0.503D-01 0.302D+00 :DIRP : |BROYD|= 0.103D-03 |PRATT|= 0.125D-03 ANGLE= 94.3 DEGREES :DIRB : |BROYD|= 0.168D-03 |PRATT|= 0.436D-03 ANGLE= 110.3 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8288693 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0577375 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7881458 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929393 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467427 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.914538 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.711 0.000 0.000 174.711 partial forces :FOR003: 3.ATOM 3.107 0.000 0.000 -3.107 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.711 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.107 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.711000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.107000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE606:606. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39233E+00 :EFG001: EFG = 1.00499 *10**21 V / m**2 V20 TOT/SRF= 0.87035 -0.02292 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50250 0.00000 0.00000 -0.50250 0.00000 0.00000 0.00000 -0.50250 0.00000 0.00000 -0.50250 0.00000 0.00000 0.00000 1.00499 0.00000 0.00000 1.00499 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17760E+00 :EFG002: EFG = -4.40660 *10**21 V / m**2 V20 TOT/SRF= -3.81622 -0.01413 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20330 0.00000 0.00000 2.20330 0.00000 0.00000 0.00000 2.20330 0.00000 0.00000 2.20330 0.00000 0.00000 0.00000 -4.40660 0.00000 0.00000 -4.40660 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10548E+00 :EFG003: EFG = -0.03834 *10**21 V / m**2 V20 TOT/SRF= -0.03320 -0.01071 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.01917 0.00000 0.00000 0.01917 0.00000 0.00000 0.00000 0.01917 0.00000 0.00000 0.01917 0.00000 0.00000 0.00000 -0.03834 0.00000 0.00000 -0.03834 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51447E+00 :EFG004: EFG = 1.30353 *10**21 V / m**2 V20 TOT/SRF= 1.12889 -0.01523 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65176 0.00000 0.00000 -0.65176 0.00000 0.00000 0.00000 -0.65176 0.00000 0.00000 -0.65176 0.00000 0.00000 0.00000 1.30353 0.00000 0.00000 1.30353 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 793.647 0.000 0.000 793.647 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.424 0.000 0.000 -100.424 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4161660E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4161660E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3893411E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3893411E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312416E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312416E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105612E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105612E-01 :DEN : DENSITY INTEGRALS = -7306.496009 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51879 0.20511 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28755 -0.51879 -0.76876 v5,v5c,v5x -0.51972 0.20511 -0.72483 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14896 0.74868 -0.59972 v5,v5c,v5x 0.14896 0.74868 -0.59972 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4935 E(BOTTOM)= -3.531 E(TOP)= -3.456 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4916321 -3.4916321 -3.4852436 -3.4852436 -3.4824398 :EIG00006: -3.4810281 -2.5412555 -2.5385103 -2.1098615 -2.1096979 :EIG00011: -2.1088952 -2.1088948 -2.1085313 -2.1085313 -2.1084529 :EIG00016: -2.1084529 -2.1070645 -2.1070507 -1.3818842 -1.3254999 :EIG00021: -1.1456275 -1.1456275 -1.1416313 -1.1413158 -1.1413158 :EIG00026: -1.1165547 -0.4273547 -0.3423694 -0.0392433 -0.0392433 :EIG00031: -0.0337210 0.0033742 0.0699420 0.0699420 0.1102253 :EIG00036: 0.1565528 0.1952902 0.1952902 0.2378227 0.2824962 :EIG00041: 0.2824962 0.3495673 0.3756695 0.3980147 0.4218347 :EIG00046: 0.4218347 0.4440083 0.4998710 0.6150558 0.6150558 :EIG00051: 0.6699415 0.6775843 0.7191259 0.7198373 0.7794955 :EIG00056: 0.7977084 0.8169260 0.8669209 0.8669209 0.8749052 :EIG00061: 0.8779700 0.8779700 0.9236179 0.9290336 1.0158176 :EIG00066: 1.0246033 1.0246033 1.1678985 1.2417011 1.2549804 :EIG00071: 1.2549804 1.2790422 1.4459450 1.4484048 1.4512094 :EIG00076: 1.4512094 1.4624729 1.4624729 1.5028764 1.5632547 :EIG00081: 1.6046079 1.6794548 1.7254435 1.7284282 1.7284282 :EIG00086: 1.7946481 1.8117911 1.8117911 1.8268635 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180933 0.227005 2.00000000 :BAN00039: 39 0.205974 0.283807 2.00000000 :BAN00040: 40 0.227162 0.284708 2.00000000 :BAN00041: 41 0.261948 0.316387 2.00000000 :BAN00042: 42 0.284017 0.352115 2.00000000 :BAN00043: 43 0.287828 0.387371 2.00000000 :BAN00044: 44 0.290971 0.398022 2.00000000 :BAN00045: 45 0.346907 0.422323 1.91144255 :BAN00046: 46 0.346907 0.422323 1.87400074 :BAN00047: 47 0.376732 0.508595 0.11841486 :BAN00048: 48 0.376931 0.522994 0.09614184 :BAN00049: 49 0.468632 0.615056 0.00000000 :BAN00050: 50 0.468632 0.615056 0.00000000 :BAN00051: 51 0.659001 0.741021 0.00000000 :BAN00052: 52 0.675933 0.760227 0.00000000 :BAN00053: 53 0.716542 0.785638 0.00000000 Energy to separate low and high energystates: -0.11211 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89851 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49499 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.058804 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3937 6.4425 6.1874 0.0280 2.1281 4.3144 0.0000 1.3107 1.2568 1.1940 2.4260 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0904 -0.3910 6.0631 -3.4470 0.0733 -0.3786 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3033 0.1667 0.3794 0.1995 6.1141 0.3301 0.0219 0.2467 :VZZ001: EFG INSIDE SPHERE 1 = 0.970148 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788839 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1708 1.591710.0138 0.0103 0.5472 1.0445 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0837 -0.3476 0.0107 -0.5223 9.9573 -2.1086 0.0003 -2.3607 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0871 0.1772 1.5810 0.2034 0.0565 0.3120 0.0101 0.3280 :VZZ002: EFG INSIDE SPHERE 2 = -4.370989 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892923 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5350 5.6114 -1.1423 0.0056 -0.9328 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0799 0.1782 0.1359 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.028736 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346746 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3412 0.0406 -1.1520 0.0117 -1.2816 0.0048 -1.3076 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1426 5.3196 0.0075 0.0096 0.1440 0.0019 0.1041 :VZZ004: EFG INSIDE SPHERE 4 = 1.324936 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.932236095 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3927731113 = 26.1905961581 sum_i Sigma_oo(i)*n(i)/2= 82.023818187 *n/2= 82.0666060783 :EORB -0.68704083424 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.386133112 Ry :2S 001: 2S -59.311601998 Ry :2PP001: 2P* -51.013700308 Ry :2P 001: 2P -50.096287044 Ry :3S 001: 3S -5.979797390 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 619.044 0.000 0.000 -619.044 :1S 002: 1S -860.211897738 Ry :2S 002: 2S -108.345072921 Ry :2PP002: 2P* -96.701521804 Ry :2P 002: 2P -94.014251128 Ry :3S 002: 3S -13.102477096 Ry :3PP002: 3P* -9.191454305 Ry :3P 002: 3P -8.822417894 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.348 0.000 0.000 97.348 :1S 003: 1S -289.310596774 Ry :2S 003: 2S -29.514642429 Ry :2PP003: 2P* -23.843287811 Ry :2P 003: 2P -23.572252186 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777212349 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.980208 0.000000 14883.117702 14889.097910 :RTO002: 2 38.998059 0.000000 34991.541817 35030.539877 :RTO003: 3 61.133526 0.000000 6037.072164 6098.205690 :RTO004: 4 23.386864 0.000000 439.213011 462.599876 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8253043 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0578706 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879799 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929224 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467463 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8288693 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0577375 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7881458 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929393 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467427 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001824 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001532 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000236 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000091 :DIS : CHARGE DISTANCE ( 0.0001824 for atom 1 spin 1) 0.0000921 :BIG check (qbig,qrms,qtot) 0.608D-04 0.847D-04 0.921D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95611 DISTAN 0.0001666 :CHARG: CLM CHARGE TOTAL 4.31733 DISTAN 0.0001990 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.398D+01 :INFO : Number of Memory Steps 8 Skipping 123 :INFO : Reduction 1.0052 Expected 0.3018 Next 0.0960 All 1.0064 :INFO : Bounds 0.500D-01 0.200D+00 0.104D+01 0.500D-01 :DIRM : MEMORY 8/8 RESCALE 3.980 RED 1.005 PRED 0.302 NEXT 0.096 :INFO : DMIXM and Projections 0.500D-01 0.960D-01 :DIRP : |BROYD|= 0.780D-03 |PRATT|= 0.122D-03 ANGLE= 84.1 DEGREES :DIRB : |BROYD|= 0.124D-02 |PRATT|= 0.435D-03 ANGLE= 67.4 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8288542 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0577360 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7881541 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929305 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467523 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.914536 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.603 0.000 0.000 174.603 partial forces :FOR003: 3.ATOM 3.076 0.000 0.000 -3.076 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.603 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.076 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.603000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.076000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE607:607. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39228E+00 :EFG001: EFG = 1.00479 *10**21 V / m**2 V20 TOT/SRF= 0.87017 -0.02295 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50239 0.00000 0.00000 -0.50239 0.00000 0.00000 0.00000 -0.50239 0.00000 0.00000 -0.50239 0.00000 0.00000 0.00000 1.00479 0.00000 0.00000 1.00479 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17758E+00 :EFG002: EFG = -4.41040 *10**21 V / m**2 V20 TOT/SRF= -3.81952 -0.01415 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20520 0.00000 0.00000 2.20520 0.00000 0.00000 0.00000 2.20520 0.00000 0.00000 2.20520 0.00000 0.00000 0.00000 -4.41040 0.00000 0.00000 -4.41040 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10551E+00 :EFG003: EFG = -0.04046 *10**21 V / m**2 V20 TOT/SRF= -0.03504 -0.01070 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02023 0.00000 0.00000 0.02023 0.00000 0.00000 0.00000 0.02023 0.00000 0.00000 0.02023 0.00000 0.00000 0.00000 -0.04046 0.00000 0.00000 -0.04046 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51453E+00 :EFG004: EFG = 1.30397 *10**21 V / m**2 V20 TOT/SRF= 1.12927 -0.01521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65199 0.00000 0.00000 -0.65199 0.00000 0.00000 0.00000 -0.65199 0.00000 0.00000 -0.65199 0.00000 0.00000 0.00000 1.30397 0.00000 0.00000 1.30397 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 794.720 0.000 0.000 794.720 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.808 0.000 0.000 -100.808 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4160858E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4160858E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3892808E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3892808E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312596E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312596E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105398E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105398E-01 :DEN : DENSITY INTEGRALS = -7306.498655 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51885 0.20516 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28760 -0.51885 -0.76875 v5,v5c,v5x -0.51967 0.20516 -0.72484 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14897 0.74869 -0.59972 v5,v5c,v5x 0.14897 0.74869 -0.59972 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4935 E(BOTTOM)= -3.531 E(TOP)= -3.456 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5965 E(BOTTOM)= -2.924 E(TOP)= -2.269 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4916394 -3.4916394 -3.4852506 -3.4852506 -3.4824235 :EIG00006: -3.4810117 -2.5412232 -2.5384782 -2.1098731 -2.1097094 :EIG00011: -2.1089065 -2.1089061 -2.1085422 -2.1085422 -2.1084637 :EIG00016: -2.1084637 -2.1070750 -2.1070612 -1.3818205 -1.3254323 :EIG00021: -1.1455949 -1.1455949 -1.1416000 -1.1412834 -1.1412834 :EIG00026: -1.1165199 -0.4273834 -0.3423879 -0.0391781 -0.0391781 :EIG00031: -0.0336683 0.0034363 0.0700087 0.0700087 0.1102154 :EIG00036: 0.1565350 0.1952746 0.1952746 0.2377975 0.2824758 :EIG00041: 0.2824758 0.3495658 0.3756748 0.3979972 0.4218234 :EIG00046: 0.4218234 0.4439929 0.4998760 0.6150541 0.6150541 :EIG00051: 0.6699358 0.6776058 0.7191127 0.7198542 0.7795294 :EIG00056: 0.7977341 0.8169569 0.8669391 0.8669391 0.8749277 :EIG00061: 0.8779924 0.8779924 0.9236419 0.9290257 1.0158217 :EIG00066: 1.0246011 1.0246011 1.1679082 1.2417031 1.2549846 :EIG00071: 1.2549846 1.2790681 1.4459272 1.4483838 1.4512001 :EIG00076: 1.4512001 1.4624900 1.4624900 1.5028890 1.5632485 :EIG00081: 1.6046213 1.6794738 1.7254343 1.7284280 1.7284280 :EIG00086: 1.7947007 1.8117921 1.8117921 1.8268473 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180908 0.226987 2.00000000 :BAN00039: 39 0.205958 0.283802 2.00000000 :BAN00040: 40 0.227142 0.284706 2.00000000 :BAN00041: 41 0.261925 0.316370 2.00000000 :BAN00042: 42 0.283996 0.352113 2.00000000 :BAN00043: 43 0.287806 0.387377 2.00000000 :BAN00044: 44 0.290953 0.398004 2.00000000 :BAN00045: 45 0.346903 0.422311 1.91143859 :BAN00046: 46 0.346903 0.422311 1.87401956 :BAN00047: 47 0.376728 0.508594 0.11839254 :BAN00048: 48 0.376927 0.522990 0.09614930 :BAN00049: 49 0.468626 0.615054 0.00000000 :BAN00050: 50 0.468626 0.615054 0.00000000 :BAN00051: 51 0.659022 0.741027 0.00000000 :BAN00052: 52 0.675954 0.760236 0.00000000 :BAN00053: 53 0.716525 0.785652 0.00000000 Energy to separate low and high energystates: -0.11205 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89850 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49498 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.058809 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3937 6.4426 6.1874 0.0280 2.1281 4.3144 0.0000 1.3107 1.2569 1.1940 2.4259 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0904 -0.3911 6.0632 -3.4470 0.0733 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3033 0.1667 0.3794 0.1995 6.1141 0.3301 0.0219 0.2467 :VZZ001: EFG INSIDE SPHERE 1 = 0.976819 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788865 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1708 1.591710.0138 0.0103 0.5472 1.0445 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0837 -0.3476 0.0107 -0.5222 9.9573 -2.1086 0.0003 -2.3607 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0871 0.1772 1.5810 0.2034 0.0565 0.3120 0.0101 0.3280 :VZZ002: EFG INSIDE SPHERE 2 = -4.369936 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892910 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0359 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5349 5.6114 -1.1423 0.0056 -0.9328 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0799 0.1782 0.1359 0.0089 0.0652 :VZZ003: EFG INSIDE SPHERE 3 = -0.028733 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346710 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3411 0.0406 -1.1521 0.0117 -1.2816 0.0048 -1.3076 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1426 5.3196 0.0075 0.0096 0.1440 0.0019 0.1042 :VZZ004: EFG INSIDE SPHERE 4 = 1.325622 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.931334026 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3927731113 = 26.1905961581 sum_i Sigma_oo(i)*n(i)/2= 82.023818187 *n/2= 82.0666060783 :EORB -0.68704083424 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.386087509 Ry :2S 001: 2S -59.311561354 Ry :2PP001: 2P* -51.013658500 Ry :2P 001: 2P -50.096245345 Ry :3S 001: 3S -5.979793831 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 619.383 0.000 0.000 -619.383 :1S 002: 1S -860.211892111 Ry :2S 002: 2S -108.345071930 Ry :2PP002: 2P* -96.701519932 Ry :2P 002: 2P -94.014249372 Ry :3S 002: 3S -13.102487643 Ry :3PP002: 3P* -9.191464857 Ry :3P 002: 3P -8.822428617 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.530 0.000 0.000 97.530 :1S 003: 1S -289.310562102 Ry :2S 003: 2S -29.514607905 Ry :2PP003: 2P* -23.843253199 Ry :2P 003: 2P -23.572217579 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777137198 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.980458 0.000000 14883.116684 14889.097142 :RTO002: 2 38.998399 0.000000 34991.542091 35030.540491 :RTO003: 3 61.134014 0.000000 6037.072100 6098.206114 :RTO004: 4 23.386794 0.000000 439.213003 462.599798 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8253399 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0578756 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7880054 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929099 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467104 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8288542 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0577360 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7881541 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929305 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467523 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003388 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001367 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000167 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000330 :DIS : CHARGE DISTANCE ( 0.0003388 for atom 1 spin 1) 0.0001313 :BIG check (qbig,qrms,qtot) 0.113D-03 0.130D-03 0.131D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95677 DISTAN 0.0001699 :CHARG: CLM CHARGE TOTAL 4.31733 DISTAN 0.0001943 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.388D+01 :INFO : Number of Memory Steps 8 Skipping 124 :INFO : Reduction 0.9983 Expected 0.0960 Next 0.0889 All 0.9796 :INFO : Bounds 0.510D-01 0.200D+00 0.113D+01 0.510D-01 :DIRM : MEMORY 8/8 RESCALE 3.885 RED 0.998 PRED 0.096 NEXT 0.089 :INFO : DMIXM and Projections 0.510D-01 0.889D-01 :DIRP : |BROYD|= 0.638D-04 |PRATT|= 0.124D-03 ANGLE= 107.2 DEGREES :DIRB : |BROYD|= 0.966D-04 |PRATT|= 0.434D-03 ANGLE= 75.5 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8288544 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0577357 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7881573 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929287 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467511 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.914549 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.337 0.000 0.000 175.337 partial forces :FOR003: 3.ATOM 3.278 0.000 0.000 -3.278 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.337 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.278 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.337000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.278000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE608:608. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39228E+00 :EFG001: EFG = 1.00560 *10**21 V / m**2 V20 TOT/SRF= 0.87088 -0.02294 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50280 0.00000 0.00000 -0.50280 0.00000 0.00000 0.00000 -0.50280 0.00000 0.00000 -0.50280 0.00000 0.00000 0.00000 1.00560 0.00000 0.00000 1.00560 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17759E+00 :EFG002: EFG = -4.41080 *10**21 V / m**2 V20 TOT/SRF= -3.81986 -0.01415 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20540 0.00000 0.00000 2.20540 0.00000 0.00000 0.00000 2.20540 0.00000 0.00000 2.20540 0.00000 0.00000 0.00000 -4.41080 0.00000 0.00000 -4.41080 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10550E+00 :EFG003: EFG = -0.04060 *10**21 V / m**2 V20 TOT/SRF= -0.03516 -0.01071 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02030 0.00000 0.00000 0.02030 0.00000 0.00000 0.00000 0.02030 0.00000 0.00000 0.02030 0.00000 0.00000 0.00000 -0.04060 0.00000 0.00000 -0.04060 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51453E+00 :EFG004: EFG = 1.30403 *10**21 V / m**2 V20 TOT/SRF= 1.12932 -0.01521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65201 0.00000 0.00000 -0.65201 0.00000 0.00000 0.00000 -0.65201 0.00000 0.00000 -0.65201 0.00000 0.00000 0.00000 1.30403 0.00000 0.00000 1.30403 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 794.564 0.000 0.000 794.564 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.760 0.000 0.000 -100.760 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4160814E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4160814E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3892723E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3892723E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312604E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312604E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105386E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105386E-01 :DEN : DENSITY INTEGRALS = -7306.498809 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51884 0.20516 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28760 -0.51884 -0.76875 v5,v5c,v5x -0.51968 0.20516 -0.72484 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14897 0.74869 -0.59972 v5,v5c,v5x 0.14897 0.74869 -0.59972 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4935 E(BOTTOM)= -3.531 E(TOP)= -3.456 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5965 E(BOTTOM)= -2.924 E(TOP)= -2.269 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4916364 -3.4916364 -3.4852476 -3.4852476 -3.4824222 :EIG00006: -3.4810105 -2.5412263 -2.5384814 -2.1098685 -2.1097048 :EIG00011: -2.1089019 -2.1089015 -2.1085375 -2.1085375 -2.1084591 :EIG00016: -2.1084591 -2.1070703 -2.1070566 -1.3818247 -1.3254368 :EIG00021: -1.1455981 -1.1455981 -1.1416028 -1.1412866 -1.1412866 :EIG00026: -1.1165229 -0.4273790 -0.3423846 -0.0391824 -0.0391824 :EIG00031: -0.0336716 0.0034321 0.0700044 0.0700044 0.1102182 :EIG00036: 0.1565386 0.1952779 0.1952779 0.2378020 0.2824794 :EIG00041: 0.2824794 0.3495678 0.3756762 0.3980011 0.4218264 :EIG00046: 0.4218264 0.4439966 0.4998768 0.6150556 0.6150556 :EIG00051: 0.6699371 0.6776047 0.7191150 0.7198534 0.7795265 :EIG00056: 0.7977321 0.8169540 0.8669380 0.8669380 0.8749266 :EIG00061: 0.8779907 0.8779907 0.9236407 0.9290275 1.0158215 :EIG00066: 1.0246025 1.0246025 1.1679091 1.2417050 1.2549854 :EIG00071: 1.2549854 1.2790658 1.4459300 1.4483865 1.4512020 :EIG00076: 1.4512020 1.4624895 1.4624895 1.5028892 1.5632505 :EIG00081: 1.6046213 1.6794735 1.7254354 1.7284286 1.7284286 :EIG00086: 1.7946975 1.8117933 1.8117933 1.8268481 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180912 0.226990 2.00000000 :BAN00039: 39 0.205961 0.283804 2.00000000 :BAN00040: 40 0.227145 0.284709 2.00000000 :BAN00041: 41 0.261929 0.316374 2.00000000 :BAN00042: 42 0.284000 0.352115 2.00000000 :BAN00043: 43 0.287810 0.387379 2.00000000 :BAN00044: 44 0.290956 0.398008 2.00000000 :BAN00045: 45 0.346906 0.422314 1.91143897 :BAN00046: 46 0.346906 0.422314 1.87401683 :BAN00047: 47 0.376731 0.508596 0.11839499 :BAN00048: 48 0.376929 0.522992 0.09614920 :BAN00049: 49 0.468629 0.615056 0.00000000 :BAN00050: 50 0.468629 0.615056 0.00000000 :BAN00051: 51 0.659020 0.741027 0.00000000 :BAN00052: 52 0.675953 0.760236 0.00000000 :BAN00053: 53 0.716527 0.785651 0.00000000 Energy to separate low and high energystates: -0.11205 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89850 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49499 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.058800 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3937 6.4426 6.1874 0.0280 2.1281 4.3144 0.0000 1.3107 1.2569 1.1940 2.4259 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0904 -0.3911 6.0632 -3.4470 0.0733 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3033 0.1667 0.3794 0.1995 6.1141 0.3301 0.0219 0.2467 :VZZ001: EFG INSIDE SPHERE 1 = 0.976360 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788863 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1708 1.591710.0138 0.0103 0.5472 1.0445 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0837 -0.3476 0.0107 -0.5222 9.9573 -2.1086 0.0003 -2.3607 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0871 0.1772 1.5810 0.2034 0.0565 0.3120 0.0101 0.3280 :VZZ002: EFG INSIDE SPHERE 2 = -4.369965 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892913 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0359 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5349 5.6114 -1.1423 0.0056 -0.9328 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0799 0.1782 0.1359 0.0089 0.0652 :VZZ003: EFG INSIDE SPHERE 3 = -0.028753 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346713 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3412 0.0406 -1.1521 0.0117 -1.2816 0.0048 -1.3076 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1426 5.3196 0.0075 0.0096 0.1440 0.0019 0.1042 :VZZ004: EFG INSIDE SPHERE 4 = 1.325583 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.931237464 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3927731113 = 26.1905961581 sum_i Sigma_oo(i)*n(i)/2= 82.023818187 *n/2= 82.0666060783 :EORB -0.68704083424 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.386090863 Ry :2S 001: 2S -59.311563316 Ry :2PP001: 2P* -51.013660706 Ry :2P 001: 2P -50.096247527 Ry :3S 001: 3S -5.979791621 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 619.277 0.000 0.000 -619.277 :1S 002: 1S -860.211886827 Ry :2S 002: 2S -108.345066876 Ry :2PP002: 2P* -96.701514843 Ry :2P 002: 2P -94.014244287 Ry :3S 002: 3S -13.102482971 Ry :3PP002: 3P* -9.191460186 Ry :3P 002: 3P -8.822423953 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.501 0.000 0.000 97.501 :1S 003: 1S -289.310564861 Ry :2S 003: 2S -29.514610903 Ry :2PP003: 2P* -23.843256169 Ry :2P 003: 2P -23.572220551 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777142374 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.980435 0.000000 14883.116751 14889.097186 :RTO002: 2 38.998334 0.000000 34991.542117 35030.540451 :RTO003: 3 61.134026 0.000000 6037.072092 6098.206118 :RTO004: 4 23.386801 0.000000 439.213004 462.599805 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8253511 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0578668 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7880030 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929129 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467130 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8288544 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0577357 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7881573 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929287 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467511 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003261 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001419 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000132 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000301 :DIS : CHARGE DISTANCE ( 0.0003261 for atom 1 spin 1) 0.0001278 :BIG check (qbig,qrms,qtot) 0.109D-03 0.126D-03 0.128D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95682 DISTAN 0.0001715 :CHARG: CLM CHARGE TOTAL 4.31733 DISTAN 0.0001933 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.379D+01 :INFO : Number of Memory Steps 8 Skipping 125 :INFO : Reduction 1.0018 Expected 0.0889 Next 0.0636 All 0.9957 :INFO : Bounds 0.513D-01 0.200D+00 0.157D+01 0.513D-01 :DIRM : MEMORY 8/8 RESCALE 3.792 RED 1.002 PRED 0.089 NEXT 0.064 :INFO : DMIXM and Projections 0.513D-01 0.636D-01 :DIRP : |BROYD|= 0.292D-03 |PRATT|= 0.123D-03 ANGLE= 108.1 DEGREES :DIRB : |BROYD|= 0.381D-03 |PRATT|= 0.433D-03 ANGLE= 78.4 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8288566 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0577339 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7881678 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929220 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467481 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.914548 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.287 0.000 0.000 175.287 partial forces :FOR003: 3.ATOM 3.259 0.000 0.000 -3.259 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.287 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.259 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.287000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.259000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE609:609. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39230E+00 :EFG001: EFG = 1.00799 *10**21 V / m**2 V20 TOT/SRF= 0.87295 -0.02292 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50400 0.00000 0.00000 -0.50400 0.00000 0.00000 0.00000 -0.50400 0.00000 0.00000 -0.50400 0.00000 0.00000 0.00000 1.00799 0.00000 0.00000 1.00799 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17760E+00 :EFG002: EFG = -4.41263 *10**21 V / m**2 V20 TOT/SRF= -3.82145 -0.01416 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20632 0.00000 0.00000 2.20632 0.00000 0.00000 0.00000 2.20632 0.00000 0.00000 2.20632 0.00000 0.00000 0.00000 -4.41263 0.00000 0.00000 -4.41263 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10550E+00 :EFG003: EFG = -0.04138 *10**21 V / m**2 V20 TOT/SRF= -0.03584 -0.01072 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02069 0.00000 0.00000 0.02069 0.00000 0.00000 0.00000 0.02069 0.00000 0.00000 0.02069 0.00000 0.00000 0.00000 -0.04138 0.00000 0.00000 -0.04138 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51452E+00 :EFG004: EFG = 1.30428 *10**21 V / m**2 V20 TOT/SRF= 1.12954 -0.01521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65214 0.00000 0.00000 -0.65214 0.00000 0.00000 0.00000 -0.65214 0.00000 0.00000 -0.65214 0.00000 0.00000 0.00000 1.30428 0.00000 0.00000 1.30428 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 794.185 0.000 0.000 794.185 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.647 0.000 0.000 -100.647 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4160612E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4160612E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3892389E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3892389E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312649E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312649E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105318E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105318E-01 :DEN : DENSITY INTEGRALS = -7306.499388 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51883 0.20515 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28758 -0.51883 -0.76876 v5,v5c,v5x -0.51970 0.20515 -0.72484 :VZERY:v0,v0c,v0x -0.71389 0.00000 -0.71389 v5,v5c,v5x -0.71389 0.00000 -0.71389 :VZERX:v0,v0c,v0x 0.14897 0.74869 -0.59972 v5,v5c,v5x 0.14897 0.74869 -0.59972 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4935 E(BOTTOM)= -3.531 E(TOP)= -3.456 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5965 E(BOTTOM)= -2.924 E(TOP)= -2.269 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4916310 -3.4916310 -3.4852422 -3.4852422 -3.4824179 :EIG00006: -3.4810061 -2.5412324 -2.5384874 -2.1098557 -2.1096920 :EIG00011: -2.1088889 -2.1088885 -2.1085243 -2.1085243 -2.1084459 :EIG00016: -2.1084459 -2.1070571 -2.1070433 -1.3818312 -1.3254436 :EIG00021: -1.1456045 -1.1456045 -1.1416079 -1.1412930 -1.1412930 :EIG00026: -1.1165283 -0.4273683 -0.3423761 -0.0391887 -0.0391887 :EIG00031: -0.0336765 0.0034254 0.0699978 0.0699978 0.1102261 :EIG00036: 0.1565472 0.1952857 0.1952857 0.2378111 0.2824879 :EIG00041: 0.2824879 0.3495729 0.3756799 0.3980084 0.4218333 :EIG00046: 0.4218333 0.4440034 0.4998797 0.6150595 0.6150595 :EIG00051: 0.6699411 0.6776038 0.7191197 0.7198530 0.7795208 :EIG00056: 0.7977285 0.8169485 0.8669366 0.8669366 0.8749259 :EIG00061: 0.8779880 0.8779880 0.9236396 0.9290319 1.0158214 :EIG00066: 1.0246065 1.0246065 1.1679131 1.2417112 1.2549884 :EIG00071: 1.2549884 1.2790613 1.4459366 1.4483932 1.4512070 :EIG00076: 1.4512070 1.4624899 1.4624899 1.5028915 1.5632561 :EIG00081: 1.6046230 1.6794750 1.7254379 1.7284308 1.7284308 :EIG00086: 1.7946933 1.8117973 1.8117973 1.8268488 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180920 0.226997 2.00000000 :BAN00039: 39 0.205969 0.283810 2.00000000 :BAN00040: 40 0.227154 0.284714 2.00000000 :BAN00041: 41 0.261938 0.316382 2.00000000 :BAN00042: 42 0.284009 0.352120 2.00000000 :BAN00043: 43 0.287819 0.387382 2.00000000 :BAN00044: 44 0.290965 0.398016 2.00000000 :BAN00045: 45 0.346912 0.422321 1.91143808 :BAN00046: 46 0.346912 0.422321 1.87401216 :BAN00047: 47 0.376737 0.508601 0.11840019 :BAN00048: 48 0.376936 0.522997 0.09614957 :BAN00049: 49 0.468635 0.615059 0.00000000 :BAN00050: 50 0.468635 0.615059 0.00000000 :BAN00051: 51 0.659019 0.741027 0.00000000 :BAN00052: 52 0.675952 0.760234 0.00000000 :BAN00053: 53 0.716532 0.785650 0.00000000 Energy to separate low and high energystates: -0.11206 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89851 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49499 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.058787 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3937 6.4426 6.1874 0.0280 2.1281 4.3144 0.0000 1.3107 1.2568 1.1940 2.4259 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0904 -0.3911 6.0632 -3.4470 0.0733 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3033 0.1667 0.3794 0.1995 6.1141 0.3301 0.0219 0.2467 :VZZ001: EFG INSIDE SPHERE 1 = 0.976171 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788854 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1708 1.591710.0138 0.0103 0.5472 1.0445 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0837 -0.3476 0.0107 -0.5222 9.9573 -2.1086 0.0003 -2.3607 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0871 0.1772 1.5810 0.2034 0.0565 0.3120 0.0101 0.3280 :VZZ002: EFG INSIDE SPHERE 2 = -4.369860 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892920 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0359 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5349 5.6114 -1.1423 0.0056 -0.9328 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0799 0.1782 0.1359 0.0089 0.0652 :VZZ003: EFG INSIDE SPHERE 3 = -0.028830 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346717 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3412 0.0406 -1.1521 0.0117 -1.2816 0.0048 -1.3076 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1426 5.3196 0.0075 0.0096 0.1440 0.0019 0.1042 :VZZ004: EFG INSIDE SPHERE 4 = 1.325546 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.930896451 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3927731113 = 26.1905961581 sum_i Sigma_oo(i)*n(i)/2= 82.023818187 *n/2= 82.0666060783 :EORB -0.68704083424 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.386102827 Ry :2S 001: 2S -59.311570843 Ry :2PP001: 2P* -51.013668995 Ry :2P 001: 2P -50.096255744 Ry :3S 001: 3S -5.979787167 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.967 0.000 0.000 -618.967 :1S 002: 1S -860.211870211 Ry :2S 002: 2S -108.345051367 Ry :2PP002: 2P* -96.701499144 Ry :2P 002: 2P -94.014228613 Ry :3S 002: 3S -13.102469714 Ry :3PP002: 3P* -9.191446930 Ry :3P 002: 3P -8.822410729 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.429 0.000 0.000 97.429 :1S 003: 1S -289.310569098 Ry :2S 003: 2S -29.514616053 Ry :2PP003: 2P* -23.843261203 Ry :2P 003: 2P -23.572225592 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777150793 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.980384 0.000000 14883.116908 14889.097292 :RTO002: 2 38.998168 0.000000 34991.542256 35030.540424 :RTO003: 3 61.134052 0.000000 6037.072057 6098.206109 :RTO004: 4 23.386813 0.000000 439.213006 462.599819 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8253713 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0578538 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879945 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929199 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467173 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8288566 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0577339 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7881678 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929220 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467481 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002937 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001607 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000071 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000250 :DIS : CHARGE DISTANCE ( 0.0002937 for atom 1 spin 1) 0.0001216 :BIG check (qbig,qrms,qtot) 0.979D-04 0.119D-03 0.122D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95709 DISTAN 0.0001801 :CHARG: CLM CHARGE TOTAL 4.31733 DISTAN 0.0001896 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.369D+01 :INFO : Number of Memory Steps 8 Skipping 126 :INFO : Reduction 1.0162 Expected 0.0636 Next 0.0546 All 0.9865 :INFO : Bounds 0.520D-01 0.200D+00 0.183D+01 0.520D-01 :DIRM : MEMORY 8/8 RESCALE 3.691 RED 1.016 PRED 0.064 NEXT 0.055 :INFO : DMIXM and Projections 0.520D-01 0.546D-01 :DIRP : |BROYD|= 0.878D-04 |PRATT|= 0.127D-03 ANGLE= 110.9 DEGREES :DIRB : |BROYD|= 0.125D-03 |PRATT|= 0.432D-03 ANGLE= 88.5 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8288582 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0577336 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7881676 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929211 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467486 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.914548 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.218 0.000 0.000 175.218 partial forces :FOR003: 3.ATOM 3.218 0.000 0.000 -3.218 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.218 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.218 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.218000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.218000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE610:610. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39229E+00 :EFG001: EFG = 1.00781 *10**21 V / m**2 V20 TOT/SRF= 0.87279 -0.02292 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50391 0.00000 0.00000 -0.50391 0.00000 0.00000 0.00000 -0.50391 0.00000 0.00000 -0.50391 0.00000 0.00000 0.00000 1.00781 0.00000 0.00000 1.00781 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17759E+00 :EFG002: EFG = -4.41313 *10**21 V / m**2 V20 TOT/SRF= -3.82188 -0.01416 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20656 0.00000 0.00000 2.20656 0.00000 0.00000 0.00000 2.20656 0.00000 0.00000 2.20656 0.00000 0.00000 0.00000 -4.41313 0.00000 0.00000 -4.41313 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10550E+00 :EFG003: EFG = -0.04168 *10**21 V / m**2 V20 TOT/SRF= -0.03609 -0.01072 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02084 0.00000 0.00000 0.02084 0.00000 0.00000 0.00000 0.02084 0.00000 0.00000 0.02084 0.00000 0.00000 0.00000 -0.04168 0.00000 0.00000 -0.04168 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51453E+00 :EFG004: EFG = 1.30436 *10**21 V / m**2 V20 TOT/SRF= 1.12961 -0.01521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65218 0.00000 0.00000 -0.65218 0.00000 0.00000 0.00000 -0.65218 0.00000 0.00000 -0.65218 0.00000 0.00000 0.00000 1.30436 0.00000 0.00000 1.30436 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 794.297 0.000 0.000 794.297 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.682 0.000 0.000 -100.682 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4160538E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4160538E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3892335E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3892335E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312669E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312669E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105291E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105291E-01 :DEN : DENSITY INTEGRALS = -7306.499466 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51883 0.20515 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28759 -0.51883 -0.76876 v5,v5c,v5x -0.51969 0.20515 -0.72484 :VZERY:v0,v0c,v0x -0.71389 0.00000 -0.71389 v5,v5c,v5x -0.71389 0.00000 -0.71389 :VZERX:v0,v0c,v0x 0.14897 0.74870 -0.59972 v5,v5c,v5x 0.14897 0.74870 -0.59972 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4935 E(BOTTOM)= -3.531 E(TOP)= -3.456 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5965 E(BOTTOM)= -2.924 E(TOP)= -2.269 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4916344 -3.4916344 -3.4852457 -3.4852457 -3.4824172 :EIG00006: -3.4810054 -2.5412287 -2.5384838 -2.1098577 -2.1096940 :EIG00011: -2.1088909 -2.1088905 -2.1085263 -2.1085263 -2.1084479 :EIG00016: -2.1084479 -2.1070590 -2.1070453 -1.3818248 -1.3254369 :EIG00021: -1.1456008 -1.1456008 -1.1416043 -1.1412893 -1.1412893 :EIG00026: -1.1165244 -0.4273713 -0.3423782 -0.0391822 -0.0391822 :EIG00031: -0.0336714 0.0034315 0.0700044 0.0700044 0.1102249 :EIG00036: 0.1565444 0.1952835 0.1952835 0.2378067 0.2824854 :EIG00041: 0.2824854 0.3495719 0.3756797 0.3980041 0.4218314 :EIG00046: 0.4218314 0.4439993 0.4998800 0.6150587 0.6150587 :EIG00051: 0.6699406 0.6776060 0.7191175 0.7198550 0.7795245 :EIG00056: 0.7977313 0.8169519 0.8669386 0.8669386 0.8749284 :EIG00061: 0.8779906 0.8779906 0.9236420 0.9290311 1.0158220 :EIG00066: 1.0246061 1.0246061 1.1679141 1.2417114 1.2549888 :EIG00071: 1.2549888 1.2790638 1.4459345 1.4483912 1.4512061 :EIG00076: 1.4512061 1.4624916 1.4624916 1.5028930 1.5632555 :EIG00081: 1.6046245 1.6794772 1.7254372 1.7284309 1.7284309 :EIG00086: 1.7946988 1.8117973 1.8117973 1.8268472 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180918 0.226995 2.00000000 :BAN00039: 39 0.205967 0.283809 2.00000000 :BAN00040: 40 0.227151 0.284713 2.00000000 :BAN00041: 41 0.261934 0.316378 2.00000000 :BAN00042: 42 0.284006 0.352119 2.00000000 :BAN00043: 43 0.287817 0.387382 2.00000000 :BAN00044: 44 0.290963 0.398011 2.00000000 :BAN00045: 45 0.346910 0.422319 1.91143621 :BAN00046: 46 0.346910 0.422319 1.87401559 :BAN00047: 47 0.376736 0.508600 0.11839771 :BAN00048: 48 0.376934 0.522996 0.09615049 :BAN00049: 49 0.468633 0.615059 0.00000000 :BAN00050: 50 0.468633 0.615059 0.00000000 :BAN00051: 51 0.659021 0.741027 0.00000000 :BAN00052: 52 0.675954 0.760235 0.00000000 :BAN00053: 53 0.716530 0.785652 0.00000000 Energy to separate low and high energystates: -0.11205 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89851 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49499 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.058799 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3937 6.4426 6.1874 0.0280 2.1281 4.3144 0.0000 1.3106 1.2569 1.1940 2.4259 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0904 -0.3911 6.0632 -3.4470 0.0733 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3033 0.1667 0.3794 0.1995 6.1141 0.3301 0.0219 0.2467 :VZZ001: EFG INSIDE SPHERE 1 = 0.977363 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788855 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1708 1.591710.0138 0.0103 0.5472 1.0445 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0837 -0.3476 0.0107 -0.5222 9.9573 -2.1086 0.0003 -2.3607 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0871 0.1772 1.5810 0.2034 0.0565 0.3120 0.0101 0.3280 :VZZ002: EFG INSIDE SPHERE 2 = -4.369699 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892918 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0359 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5349 5.6114 -1.1423 0.0056 -0.9328 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0799 0.1782 0.1359 0.0089 0.0652 :VZZ003: EFG INSIDE SPHERE 3 = -0.028836 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346714 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3412 0.0406 -1.1521 0.0117 -1.2816 0.0048 -1.3076 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1426 5.3196 0.0075 0.0096 0.1440 0.0019 0.1042 :VZZ004: EFG INSIDE SPHERE 4 = 1.325626 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.930866070 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3927731113 = 26.1905961581 sum_i Sigma_oo(i)*n(i)/2= 82.023818187 *n/2= 82.0666060783 :EORB -0.68704083424 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.386103064 Ry :2S 001: 2S -59.311571180 Ry :2PP001: 2P* -51.013669301 Ry :2P 001: 2P -50.096256052 Ry :3S 001: 3S -5.979789050 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.998 0.000 0.000 -618.998 :1S 002: 1S -860.211871295 Ry :2S 002: 2S -108.345052692 Ry :2PP002: 2P* -96.701500419 Ry :2P 002: 2P -94.014229894 Ry :3S 002: 3S -13.102471737 Ry :3PP002: 3P* -9.191448944 Ry :3P 002: 3P -8.822412749 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.446 0.000 0.000 97.446 :1S 003: 1S -289.310564721 Ry :2S 003: 2S -29.514611809 Ry :2PP003: 2P* -23.843256935 Ry :2P 003: 2P -23.572221326 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777143604 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.980406 0.000000 14883.116848 14889.097254 :RTO002: 2 38.998211 0.000000 34991.542321 35030.540532 :RTO003: 3 61.134040 0.000000 6037.072047 6098.206086 :RTO004: 4 23.386807 0.000000 439.213005 462.599812 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8253589 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0578653 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879950 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929176 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467138 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8288582 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0577336 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7881676 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929211 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467486 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003026 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001613 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000090 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000283 :DIS : CHARGE DISTANCE ( 0.0003026 for atom 1 spin 1) 0.0001253 :BIG check (qbig,qrms,qtot) 0.101D-03 0.122D-03 0.125D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95718 DISTAN 0.0001825 :CHARG: CLM CHARGE TOTAL 4.31733 DISTAN 0.0001891 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.359D+01 :INFO : Number of Memory Steps 8 Skipping 127 :INFO : Reduction 1.0055 Expected 0.0546 Next 0.0545 All 0.9989 :INFO : Bounds 0.520D-01 0.200D+00 0.184D+01 0.520D-01 :DIRM : MEMORY 8/8 RESCALE 3.594 RED 1.006 PRED 0.055 NEXT 0.054 :INFO : DMIXM and Projections 0.520D-01 0.545D-01 :DIRP : |BROYD|= 0.892D-05 |PRATT|= 0.126D-03 ANGLE= 98.6 DEGREES :DIRB : |BROYD|= 0.135D-04 |PRATT|= 0.431D-03 ANGLE= 72.7 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8288591 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0577336 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7881672 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929212 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467484 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.914552 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.299 0.000 0.000 175.299 partial forces :FOR003: 3.ATOM 3.236 0.000 0.000 -3.236 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.299 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.236 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.299000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.236000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE611:611. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39229E+00 :EFG001: EFG = 1.00782 *10**21 V / m**2 V20 TOT/SRF= 0.87280 -0.02292 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50391 0.00000 0.00000 -0.50391 0.00000 0.00000 0.00000 -0.50391 0.00000 0.00000 -0.50391 0.00000 0.00000 0.00000 1.00782 0.00000 0.00000 1.00782 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17759E+00 :EFG002: EFG = -4.41314 *10**21 V / m**2 V20 TOT/SRF= -3.82189 -0.01416 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20657 0.00000 0.00000 2.20657 0.00000 0.00000 0.00000 2.20657 0.00000 0.00000 2.20657 0.00000 0.00000 0.00000 -4.41314 0.00000 0.00000 -4.41314 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10550E+00 :EFG003: EFG = -0.04171 *10**21 V / m**2 V20 TOT/SRF= -0.03612 -0.01072 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02086 0.00000 0.00000 0.02086 0.00000 0.00000 0.00000 0.02086 0.00000 0.00000 0.02086 0.00000 0.00000 0.00000 -0.04171 0.00000 0.00000 -0.04171 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51453E+00 :EFG004: EFG = 1.30437 *10**21 V / m**2 V20 TOT/SRF= 1.12962 -0.01521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65219 0.00000 0.00000 -0.65219 0.00000 0.00000 0.00000 -0.65219 0.00000 0.00000 -0.65219 0.00000 0.00000 0.00000 1.30437 0.00000 0.00000 1.30437 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 794.310 0.000 0.000 794.310 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.684 0.000 0.000 -100.684 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4160518E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4160518E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3892332E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3892332E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312670E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312670E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105288E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105288E-01 :DEN : DENSITY INTEGRALS = -7306.499446 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51883 0.20515 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28759 -0.51883 -0.76876 v5,v5c,v5x -0.51969 0.20515 -0.72484 :VZERY:v0,v0c,v0x -0.71389 0.00000 -0.71389 v5,v5c,v5x -0.71389 0.00000 -0.71389 :VZERX:v0,v0c,v0x 0.14897 0.74870 -0.59972 v5,v5c,v5x 0.14897 0.74870 -0.59972 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4935 E(BOTTOM)= -3.531 E(TOP)= -3.456 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5965 E(BOTTOM)= -2.924 E(TOP)= -2.269 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4916347 -3.4916347 -3.4852459 -3.4852459 -3.4824171 :EIG00006: -3.4810053 -2.5412282 -2.5384833 -2.1098583 -2.1096947 :EIG00011: -2.1088916 -2.1088911 -2.1085270 -2.1085270 -2.1084486 :EIG00016: -2.1084486 -2.1070597 -2.1070459 -1.3818244 -1.3254365 :EIG00021: -1.1456004 -1.1456004 -1.1416038 -1.1412889 -1.1412889 :EIG00026: -1.1165239 -0.4273716 -0.3423784 -0.0391817 -0.0391817 :EIG00031: -0.0336711 0.0034319 0.0700048 0.0700048 0.1102248 :EIG00036: 0.1565441 0.1952833 0.1952833 0.2378063 0.2824852 :EIG00041: 0.2824852 0.3495718 0.3756797 0.3980038 0.4218312 :EIG00046: 0.4218312 0.4439990 0.4998800 0.6150586 0.6150586 :EIG00051: 0.6699405 0.6776063 0.7191174 0.7198553 0.7795249 :EIG00056: 0.7977317 0.8169523 0.8669389 0.8669389 0.8749287 :EIG00061: 0.8779909 0.8779909 0.9236421 0.9290310 1.0158221 :EIG00066: 1.0246061 1.0246061 1.1679142 1.2417114 1.2549888 :EIG00071: 1.2549888 1.2790640 1.4459343 1.4483911 1.4512061 :EIG00076: 1.4512061 1.4624917 1.4624917 1.5028932 1.5632554 :EIG00081: 1.6046247 1.6794775 1.7254371 1.7284309 1.7284309 :EIG00086: 1.7946992 1.8117973 1.8117973 1.8268471 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180917 0.226995 2.00000000 :BAN00039: 39 0.205967 0.283809 2.00000000 :BAN00040: 40 0.227151 0.284713 2.00000000 :BAN00041: 41 0.261934 0.316378 2.00000000 :BAN00042: 42 0.284006 0.352119 2.00000000 :BAN00043: 43 0.287816 0.387382 2.00000000 :BAN00044: 44 0.290963 0.398011 2.00000000 :BAN00045: 45 0.346910 0.422319 1.91143607 :BAN00046: 46 0.346910 0.422319 1.87401588 :BAN00047: 47 0.376735 0.508600 0.11839743 :BAN00048: 48 0.376934 0.522996 0.09615063 :BAN00049: 49 0.468633 0.615059 0.00000000 :BAN00050: 50 0.468633 0.615059 0.00000000 :BAN00051: 51 0.659022 0.741027 0.00000000 :BAN00052: 52 0.675954 0.760235 0.00000000 :BAN00053: 53 0.716530 0.785652 0.00000000 Energy to separate low and high energystates: -0.11205 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89851 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49499 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.058799 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3937 6.4426 6.1874 0.0280 2.1281 4.3144 0.0000 1.3106 1.2569 1.1940 2.4259 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0904 -0.3911 6.0632 -3.4470 0.0733 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3033 0.1667 0.3794 0.1995 6.1141 0.3301 0.0219 0.2467 :VZZ001: EFG INSIDE SPHERE 1 = 0.977471 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788855 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1708 1.591710.0138 0.0103 0.5472 1.0445 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0837 -0.3476 0.0107 -0.5222 9.9573 -2.1086 0.0003 -2.3607 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0871 0.1772 1.5810 0.2034 0.0565 0.3120 0.0101 0.3280 :VZZ002: EFG INSIDE SPHERE 2 = -4.369689 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892917 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0359 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5349 5.6114 -1.1423 0.0056 -0.9328 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0799 0.1782 0.1359 0.0089 0.0652 :VZZ003: EFG INSIDE SPHERE 3 = -0.028838 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346714 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3412 0.0406 -1.1521 0.0117 -1.2816 0.0048 -1.3076 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1426 5.3196 0.0075 0.0096 0.1440 0.0019 0.1042 :VZZ004: EFG INSIDE SPHERE 4 = 1.325631 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.930872641 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3927731113 = 26.1905961581 sum_i Sigma_oo(i)*n(i)/2= 82.023818187 *n/2= 82.0666060783 :EORB -0.68704083424 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.386102935 Ry :2S 001: 2S -59.311571100 Ry :2PP001: 2P* -51.013669213 Ry :2P 001: 2P -50.096255965 Ry :3S 001: 3S -5.979789149 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 619.002 0.000 0.000 -619.002 :1S 002: 1S -860.211872298 Ry :2S 002: 2S -108.345053604 Ry :2PP002: 2P* -96.701501348 Ry :2P 002: 2P -94.014230821 Ry :3S 002: 3S -13.102472422 Ry :3PP002: 3P* -9.191449624 Ry :3P 002: 3P -8.822413424 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.447 0.000 0.000 97.447 :1S 003: 1S -289.310564093 Ry :2S 003: 2S -29.514611196 Ry :2PP003: 2P* -23.843256319 Ry :2P 003: 2P -23.572220710 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777143235 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.980408 0.000000 14883.116844 14889.097252 :RTO002: 2 38.998221 0.000000 34991.542337 35030.540558 :RTO003: 3 61.134037 0.000000 6037.072046 6098.206083 :RTO004: 4 23.386807 0.000000 439.213005 462.599813 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8253577 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0578658 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879956 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929172 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467137 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8288591 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0577336 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7881672 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929212 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467484 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003037 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001609 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000094 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000282 :DIS : CHARGE DISTANCE ( 0.0003037 for atom 1 spin 1) 0.0001255 :BIG check (qbig,qrms,qtot) 0.101D-03 0.122D-03 0.126D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95718 DISTAN 0.0001825 :CHARG: CLM CHARGE TOTAL 4.31733 DISTAN 0.0001890 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.350D+01 :INFO : Number of Memory Steps 8 Skipping 128 :INFO : Reduction 0.9999 Expected 0.0545 Next 0.0541 All 0.9995 :INFO : Bounds 0.521D-01 0.200D+00 0.185D+01 0.521D-01 :DIRM : MEMORY 8/8 RESCALE 3.503 RED 1.000 PRED 0.054 NEXT 0.054 :INFO : DMIXM and Projections 0.521D-01 0.541D-01 :DIRP : |BROYD|= 0.143D-04 |PRATT|= 0.123D-03 ANGLE= 103.3 DEGREES :DIRB : |BROYD|= 0.301D-04 |PRATT|= 0.430D-03 ANGLE= 124.5 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8288560 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0577333 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7881686 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929207 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467494 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.914553 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.308 0.000 0.000 175.308 partial forces :FOR003: 3.ATOM 3.237 0.000 0.000 -3.237 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.308 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.237 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.308000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.237000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE612:612. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39229E+00 :EFG001: EFG = 1.00768 *10**21 V / m**2 V20 TOT/SRF= 0.87268 -0.02292 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50384 0.00000 0.00000 -0.50384 0.00000 0.00000 0.00000 -0.50384 0.00000 0.00000 -0.50384 0.00000 0.00000 0.00000 1.00768 0.00000 0.00000 1.00768 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17759E+00 :EFG002: EFG = -4.41319 *10**21 V / m**2 V20 TOT/SRF= -3.82194 -0.01417 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20660 0.00000 0.00000 2.20660 0.00000 0.00000 0.00000 2.20660 0.00000 0.00000 2.20660 0.00000 0.00000 0.00000 -4.41319 0.00000 0.00000 -4.41319 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10550E+00 :EFG003: EFG = -0.04166 *10**21 V / m**2 V20 TOT/SRF= -0.03608 -0.01072 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02083 0.00000 0.00000 0.02083 0.00000 0.00000 0.00000 0.02083 0.00000 0.00000 0.02083 0.00000 0.00000 0.00000 -0.04166 0.00000 0.00000 -0.04166 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51453E+00 :EFG004: EFG = 1.30433 *10**21 V / m**2 V20 TOT/SRF= 1.12958 -0.01521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65216 0.00000 0.00000 -0.65216 0.00000 0.00000 0.00000 -0.65216 0.00000 0.00000 -0.65216 0.00000 0.00000 0.00000 1.30433 0.00000 0.00000 1.30433 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 794.302 0.000 0.000 794.302 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.693 0.000 0.000 -100.693 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4160561E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4160561E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3892338E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3892338E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312671E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312671E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105290E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105290E-01 :DEN : DENSITY INTEGRALS = -7306.499578 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51883 0.20515 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28759 -0.51883 -0.76876 v5,v5c,v5x -0.51969 0.20515 -0.72484 :VZERY:v0,v0c,v0x -0.71389 0.00000 -0.71389 v5,v5c,v5x -0.71389 0.00000 -0.71389 :VZERX:v0,v0c,v0x 0.14897 0.74870 -0.59972 v5,v5c,v5x 0.14897 0.74870 -0.59972 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4935 E(BOTTOM)= -3.531 E(TOP)= -3.456 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5965 E(BOTTOM)= -2.924 E(TOP)= -2.269 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4916345 -3.4916345 -3.4852458 -3.4852458 -3.4824171 :EIG00006: -3.4810054 -2.5412289 -2.5384840 -2.1098565 -2.1096928 :EIG00011: -2.1088897 -2.1088893 -2.1085250 -2.1085250 -2.1084466 :EIG00016: -2.1084466 -2.1070577 -2.1070439 -1.3818238 -1.3254357 :EIG00021: -1.1456010 -1.1456010 -1.1416045 -1.1412895 -1.1412895 :EIG00026: -1.1165244 -0.4273713 -0.3423781 -0.0391811 -0.0391811 :EIG00031: -0.0336705 0.0034326 0.0700056 0.0700056 0.1102249 :EIG00036: 0.1565444 0.1952833 0.1952833 0.2378065 0.2824853 :EIG00041: 0.2824853 0.3495717 0.3756797 0.3980040 0.4218312 :EIG00046: 0.4218312 0.4439991 0.4998802 0.6150587 0.6150587 :EIG00051: 0.6699405 0.6776059 0.7191173 0.7198548 0.7795245 :EIG00056: 0.7977313 0.8169518 0.8669385 0.8669385 0.8749285 :EIG00061: 0.8779904 0.8779904 0.9236424 0.9290309 1.0158217 :EIG00066: 1.0246062 1.0246062 1.1679141 1.2417114 1.2549889 :EIG00071: 1.2549889 1.2790642 1.4459343 1.4483910 1.4512059 :EIG00076: 1.4512059 1.4624918 1.4624918 1.5028927 1.5632555 :EIG00081: 1.6046246 1.6794770 1.7254369 1.7284307 1.7284307 :EIG00086: 1.7946993 1.8117974 1.8117974 1.8268469 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180917 0.226995 2.00000000 :BAN00039: 39 0.205967 0.283809 2.00000000 :BAN00040: 40 0.227151 0.284713 2.00000000 :BAN00041: 41 0.261934 0.316378 2.00000000 :BAN00042: 42 0.284006 0.352119 2.00000000 :BAN00043: 43 0.287816 0.387382 2.00000000 :BAN00044: 44 0.290963 0.398011 2.00000000 :BAN00045: 45 0.346910 0.422319 1.91143619 :BAN00046: 46 0.346910 0.422319 1.87401571 :BAN00047: 47 0.376735 0.508600 0.11839768 :BAN00048: 48 0.376934 0.522996 0.09615043 :BAN00049: 49 0.468633 0.615059 0.00000000 :BAN00050: 50 0.468633 0.615059 0.00000000 :BAN00051: 51 0.659021 0.741027 0.00000000 :BAN00052: 52 0.675954 0.760235 0.00000000 :BAN00053: 53 0.716530 0.785652 0.00000000 Energy to separate low and high energystates: -0.11205 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89851 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49499 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.058799 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3937 6.4426 6.1874 0.0280 2.1281 4.3144 0.0000 1.3106 1.2569 1.1940 2.4259 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0904 -0.3911 6.0632 -3.4470 0.0733 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3033 0.1667 0.3794 0.1995 6.1141 0.3301 0.0219 0.2467 :VZZ001: EFG INSIDE SPHERE 1 = 0.977415 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788853 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1708 1.591710.0138 0.0103 0.5472 1.0445 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0837 -0.3476 0.0107 -0.5222 9.9573 -2.1086 0.0003 -2.3607 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0871 0.1772 1.5810 0.2034 0.0565 0.3120 0.0101 0.3280 :VZZ002: EFG INSIDE SPHERE 2 = -4.369660 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892918 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0359 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5349 5.6114 -1.1423 0.0056 -0.9328 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0799 0.1782 0.1359 0.0089 0.0652 :VZZ003: EFG INSIDE SPHERE 3 = -0.028830 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346713 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3411 0.0406 -1.1521 0.0117 -1.2816 0.0048 -1.3076 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1426 5.3196 0.0075 0.0096 0.1440 0.0019 0.1042 :VZZ004: EFG INSIDE SPHERE 4 = 1.325637 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.930829404 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3927731113 = 26.1905961581 sum_i Sigma_oo(i)*n(i)/2= 82.023818187 *n/2= 82.0666060783 :EORB -0.68704083424 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.386102739 Ry :2S 001: 2S -59.311570828 Ry :2PP001: 2P* -51.013668945 Ry :2P 001: 2P -50.096255697 Ry :3S 001: 3S -5.979789077 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 619.001 0.000 0.000 -619.001 :1S 002: 1S -860.211868556 Ry :2S 002: 2S -108.345050329 Ry :2PP002: 2P* -96.701497985 Ry :2P 002: 2P -94.014227470 Ry :3S 002: 3S -13.102470378 Ry :3PP002: 3P* -9.191447599 Ry :3P 002: 3P -8.822411425 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.450 0.000 0.000 97.450 :1S 003: 1S -289.310565176 Ry :2S 003: 2S -29.514612242 Ry :2PP003: 2P* -23.843257372 Ry :2P 003: 2P -23.572221762 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777142119 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.980409 0.000000 14883.116833 14889.097242 :RTO002: 2 38.998200 0.000000 34991.542290 35030.540490 :RTO003: 3 61.134043 0.000000 6037.072048 6098.206092 :RTO004: 4 23.386804 0.000000 439.213005 462.599810 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8253616 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0578658 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879937 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929181 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467128 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8288560 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0577333 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7881686 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929207 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467494 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003044 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001624 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000088 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000299 :DIS : CHARGE DISTANCE ( 0.0003044 for atom 1 spin 1) 0.0001264 :BIG check (qbig,qrms,qtot) 0.101D-03 0.122D-03 0.126D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95718 DISTAN 0.0001830 :CHARG: CLM CHARGE TOTAL 4.31733 DISTAN 0.0001895 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.342D+01 :INFO : Number of Memory Steps 8 Skipping 129 :INFO : Reduction 1.0025 Expected 0.0541 Next 0.0556 All 1.0025 :INFO : Bounds 0.519D-01 0.200D+00 0.180D+01 0.519D-01 :DIRM : MEMORY 8/8 RESCALE 3.420 RED 1.002 PRED 0.054 NEXT 0.056 :INFO : DMIXM and Projections 0.519D-01 0.556D-01 :DIRP : |BROYD|= 0.143D-04 |PRATT|= 0.120D-03 ANGLE= 68.0 DEGREES :DIRB : |BROYD|= 0.582D-04 |PRATT|= 0.429D-03 ANGLE= 65.0 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8288574 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0577325 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7881685 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929210 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467493 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.914552 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.301 0.000 0.000 175.301 partial forces :FOR003: 3.ATOM 3.243 0.000 0.000 -3.243 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.301 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.243 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.301000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.243000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE613:613. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39229E+00 :EFG001: EFG = 1.00786 *10**21 V / m**2 V20 TOT/SRF= 0.87283 -0.02292 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50393 0.00000 0.00000 -0.50393 0.00000 0.00000 0.00000 -0.50393 0.00000 0.00000 -0.50393 0.00000 0.00000 0.00000 1.00786 0.00000 0.00000 1.00786 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17759E+00 :EFG002: EFG = -4.41296 *10**21 V / m**2 V20 TOT/SRF= -3.82174 -0.01416 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20648 0.00000 0.00000 2.20648 0.00000 0.00000 0.00000 2.20648 0.00000 0.00000 2.20648 0.00000 0.00000 0.00000 -4.41296 0.00000 0.00000 -4.41296 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10550E+00 :EFG003: EFG = -0.04166 *10**21 V / m**2 V20 TOT/SRF= -0.03608 -0.01072 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02083 0.00000 0.00000 0.02083 0.00000 0.00000 0.00000 0.02083 0.00000 0.00000 0.02083 0.00000 0.00000 0.00000 -0.04166 0.00000 0.00000 -0.04166 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51453E+00 :EFG004: EFG = 1.30435 *10**21 V / m**2 V20 TOT/SRF= 1.12960 -0.01521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65217 0.00000 0.00000 -0.65217 0.00000 0.00000 0.00000 -0.65217 0.00000 0.00000 -0.65217 0.00000 0.00000 0.00000 1.30435 0.00000 0.00000 1.30435 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 794.337 0.000 0.000 794.337 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.699 0.000 0.000 -100.699 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4160463E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4160463E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3892342E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3892342E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312673E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312673E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105289E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105289E-01 :DEN : DENSITY INTEGRALS = -7306.499565 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51883 0.20515 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28759 -0.51883 -0.76876 v5,v5c,v5x -0.51969 0.20515 -0.72484 :VZERY:v0,v0c,v0x -0.71389 0.00000 -0.71389 v5,v5c,v5x -0.71389 0.00000 -0.71389 :VZERX:v0,v0c,v0x 0.14897 0.74870 -0.59972 v5,v5c,v5x 0.14897 0.74870 -0.59972 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4935 E(BOTTOM)= -3.531 E(TOP)= -3.456 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5965 E(BOTTOM)= -2.924 E(TOP)= -2.269 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4916348 -3.4916348 -3.4852460 -3.4852460 -3.4824185 :EIG00006: -3.4810067 -2.5412277 -2.5384827 -2.1098575 -2.1096938 :EIG00011: -2.1088907 -2.1088903 -2.1085262 -2.1085262 -2.1084477 :EIG00016: -2.1084477 -2.1070588 -2.1070451 -1.3818225 -1.3254345 :EIG00021: -1.1455997 -1.1455997 -1.1416033 -1.1412882 -1.1412882 :EIG00026: -1.1165233 -0.4273724 -0.3423788 -0.0391798 -0.0391798 :EIG00031: -0.0336695 0.0034338 0.0700068 0.0700068 0.1102242 :EIG00036: 0.1565437 0.1952823 0.1952823 0.2378057 0.2824843 :EIG00041: 0.2824843 0.3495707 0.3756790 0.3980036 0.4218303 :EIG00046: 0.4218303 0.4439988 0.4998801 0.6150583 0.6150583 :EIG00051: 0.6699403 0.6776065 0.7191171 0.7198554 0.7795257 :EIG00056: 0.7977322 0.8169530 0.8669392 0.8669392 0.8749291 :EIG00061: 0.8779912 0.8779912 0.9236428 0.9290304 1.0158219 :EIG00066: 1.0246060 1.0246060 1.1679142 1.2417112 1.2549889 :EIG00071: 1.2549889 1.2790649 1.4459338 1.4483904 1.4512055 :EIG00076: 1.4512055 1.4624921 1.4624921 1.5028931 1.5632550 :EIG00081: 1.6046248 1.6794775 1.7254367 1.7284307 1.7284307 :EIG00086: 1.7947005 1.8117973 1.8117973 1.8268465 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180916 0.226994 2.00000000 :BAN00039: 39 0.205966 0.283808 2.00000000 :BAN00040: 40 0.227150 0.284712 2.00000000 :BAN00041: 41 0.261933 0.316377 2.00000000 :BAN00042: 42 0.284004 0.352118 2.00000000 :BAN00043: 43 0.287815 0.387382 2.00000000 :BAN00044: 44 0.290962 0.398011 2.00000000 :BAN00045: 45 0.346909 0.422318 1.91143712 :BAN00046: 46 0.346909 0.422318 1.87401640 :BAN00047: 47 0.376734 0.508600 0.11839714 :BAN00048: 48 0.376933 0.522995 0.09614934 :BAN00049: 49 0.468632 0.615058 0.00000000 :BAN00050: 50 0.468632 0.615058 0.00000000 :BAN00051: 51 0.659022 0.741027 0.00000000 :BAN00052: 52 0.675955 0.760236 0.00000000 :BAN00053: 53 0.716530 0.785652 0.00000000 Energy to separate low and high energystates: -0.11205 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89850 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49499 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.058804 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3937 6.4426 6.1874 0.0280 2.1281 4.3144 0.0000 1.3107 1.2569 1.1940 2.4259 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0904 -0.3911 6.0632 -3.4470 0.0733 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3033 0.1667 0.3794 0.1995 6.1141 0.3301 0.0219 0.2467 :VZZ001: EFG INSIDE SPHERE 1 = 0.977055 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788853 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1708 1.591710.0138 0.0103 0.5472 1.0445 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0837 -0.3476 0.0107 -0.5222 9.9573 -2.1086 0.0003 -2.3607 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0871 0.1772 1.5810 0.2034 0.0565 0.3120 0.0101 0.3280 :VZZ002: EFG INSIDE SPHERE 2 = -4.369651 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892917 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0359 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5349 5.6114 -1.1423 0.0056 -0.9328 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0799 0.1782 0.1359 0.0089 0.0652 :VZZ003: EFG INSIDE SPHERE 3 = -0.028826 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346712 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3411 0.0406 -1.1521 0.0117 -1.2816 0.0048 -1.3076 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1426 5.3196 0.0075 0.0096 0.1440 0.0019 0.1042 :VZZ004: EFG INSIDE SPHERE 4 = 1.325648 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.930842580 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3927731113 = 26.1905961581 sum_i Sigma_oo(i)*n(i)/2= 82.023818187 *n/2= 82.0666060783 :EORB -0.68704083424 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.386101827 Ry :2S 001: 2S -59.311570121 Ry :2PP001: 2P* -51.013668194 Ry :2P 001: 2P -50.096254950 Ry :3S 001: 3S -5.979789611 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 619.019 0.000 0.000 -619.019 :1S 002: 1S -860.211870143 Ry :2S 002: 2S -108.345051810 Ry :2PP002: 2P* -96.701499489 Ry :2P 002: 2P -94.014228970 Ry :3S 002: 3S -13.102471493 Ry :3PP002: 3P* -9.191448708 Ry :3P 002: 3P -8.822412526 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.454 0.000 0.000 97.454 :1S 003: 1S -289.310563738 Ry :2S 003: 2S -29.514610825 Ry :2PP003: 2P* -23.843255951 Ry :2P 003: 2P -23.572220342 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777140815 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.980419 0.000000 14883.116806 14889.097226 :RTO002: 2 38.998215 0.000000 34991.542312 35030.540527 :RTO003: 3 61.134037 0.000000 6037.072048 6098.206085 :RTO004: 4 23.386804 0.000000 439.213005 462.599809 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8253559 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0578704 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879937 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929168 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467123 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8288574 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0577325 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7881685 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929210 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467493 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003098 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001628 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000093 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000301 :DIS : CHARGE DISTANCE ( 0.0003098 for atom 1 spin 1) 0.0001280 :BIG check (qbig,qrms,qtot) 0.103D-03 0.124D-03 0.128D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95718 DISTAN 0.0001826 :CHARG: CLM CHARGE TOTAL 4.31733 DISTAN 0.0001891 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.352D+01 :INFO : Number of Memory Steps 8 Skipping 130 :INFO : Reduction 0.9980 Expected 0.0556 Next 0.8609 All 0.9980 :INFO : Bounds 0.520D-01 0.200D+00 0.116D+00 0.520D-01 :DIRM : MEMORY 8/8 RESCALE 3.522 RED 0.998 PRED 0.056 NEXT 0.861 :INFO : DMIXM and Projections 0.520D-01 0.861D+00 :DIRP : |BROYD|= 0.139D-02 |PRATT|= 0.123D-03 ANGLE= 93.4 DEGREES :DIRB : |BROYD|= 0.308D-02 |PRATT|= 0.431D-03 ANGLE= 52.2 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8290169 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0577429 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7881305 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929308 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466874 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.914554 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.318 0.000 0.000 175.318 partial forces :FOR003: 3.ATOM 3.245 0.000 0.000 -3.245 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.318 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.245 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.318000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.245000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE614:614. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39231E+00 :EFG001: EFG = 1.02052 *10**21 V / m**2 V20 TOT/SRF= 0.88379 -0.02299 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51026 0.00000 0.00000 -0.51026 0.00000 0.00000 0.00000 -0.51026 0.00000 0.00000 -0.51026 0.00000 0.00000 0.00000 1.02052 0.00000 0.00000 1.02052 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17760E+00 :EFG002: EFG = -4.41833 *10**21 V / m**2 V20 TOT/SRF= -3.82638 -0.01407 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20916 0.00000 0.00000 2.20916 0.00000 0.00000 0.00000 2.20916 0.00000 0.00000 2.20916 0.00000 0.00000 0.00000 -4.41833 0.00000 0.00000 -4.41833 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10552E+00 :EFG003: EFG = -0.04683 *10**21 V / m**2 V20 TOT/SRF= -0.04055 -0.01077 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02341 0.00000 0.00000 0.02341 0.00000 0.00000 0.00000 0.02341 0.00000 0.00000 0.02341 0.00000 0.00000 0.00000 -0.04683 0.00000 0.00000 -0.04683 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51452E+00 :EFG004: EFG = 1.30721 *10**21 V / m**2 V20 TOT/SRF= 1.13208 -0.01524 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65361 0.00000 0.00000 -0.65361 0.00000 0.00000 0.00000 -0.65361 0.00000 0.00000 -0.65361 0.00000 0.00000 0.00000 1.30721 0.00000 0.00000 1.30721 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 794.002 0.000 0.000 794.002 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 99.995 0.000 0.000 -99.995 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4158551E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4158551E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3890273E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3890273E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312723E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312723E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105022E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105022E-01 :DEN : DENSITY INTEGRALS = -7306.494099 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51883 0.20508 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28759 -0.51883 -0.76876 v5,v5c,v5x -0.51977 0.20508 -0.72485 :VZERY:v0,v0c,v0x -0.71389 0.00000 -0.71389 v5,v5c,v5x -0.71389 0.00000 -0.71389 :VZERX:v0,v0c,v0x 0.14899 0.74872 -0.59973 v5,v5c,v5x 0.14899 0.74872 -0.59973 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4935 E(BOTTOM)= -3.531 E(TOP)= -3.456 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5965 E(BOTTOM)= -2.924 E(TOP)= -2.269 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4916380 -3.4916380 -3.4852493 -3.4852493 -3.4823964 :EIG00006: -3.4809846 -2.5411996 -2.5384543 -2.1099296 -2.1097659 :EIG00011: -2.1089623 -2.1089619 -2.1086031 -2.1086031 -2.1085247 :EIG00016: -2.1085247 -2.1071370 -2.1071232 -1.3818596 -1.3254803 :EIG00021: -1.1455756 -1.1455756 -1.1415740 -1.1412637 -1.1412637 :EIG00026: -1.1165012 -0.4273707 -0.3423812 -0.0392168 -0.0392168 :EIG00031: -0.0337038 0.0033953 0.0699641 0.0699641 0.1102299 :EIG00036: 0.1565433 0.1952946 0.1952946 0.2378058 0.2824923 :EIG00041: 0.2824923 0.3495948 0.3756940 0.3979995 0.4218440 :EIG00046: 0.4218440 0.4439949 0.4998772 0.6150642 0.6150642 :EIG00051: 0.6699457 0.6776317 0.7191233 0.7198829 0.7795402 :EIG00056: 0.7977481 0.8169706 0.8669585 0.8669585 0.8749416 :EIG00061: 0.8780124 0.8780124 0.9236317 0.9290483 1.0158425 :EIG00066: 1.0246087 1.0246087 1.1679286 1.2417224 1.2549904 :EIG00071: 1.2549904 1.2790450 1.4459468 1.4484081 1.4512219 :EIG00076: 1.4512219 1.4624880 1.4624880 1.5029266 1.5632616 :EIG00081: 1.6046341 1.6795110 1.7254503 1.7284481 1.7284481 :EIG00086: 1.7946960 1.8118011 1.8118011 1.8268530 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180929 0.227005 2.00000000 :BAN00039: 39 0.205977 0.283819 2.00000000 :BAN00040: 40 0.227157 0.284719 2.00000000 :BAN00041: 41 0.261936 0.316383 2.00000000 :BAN00042: 42 0.284017 0.352139 2.00000000 :BAN00043: 43 0.287832 0.387394 2.00000000 :BAN00044: 44 0.290964 0.398007 2.00000000 :BAN00045: 45 0.346923 0.422332 1.91142476 :BAN00046: 46 0.346923 0.422332 1.87402984 :BAN00047: 47 0.376746 0.508607 0.11839278 :BAN00048: 48 0.376945 0.522998 0.09616983 :BAN00049: 49 0.468639 0.615064 0.00000000 :BAN00050: 50 0.468639 0.615064 0.00000000 :BAN00051: 51 0.659050 0.741042 0.00000000 :BAN00052: 52 0.675980 0.760249 0.00000000 :BAN00053: 53 0.716544 0.785662 0.00000000 Energy to separate low and high energystates: -0.11208 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89851 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49500 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.058788 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3937 6.4426 6.1874 0.0280 2.1281 4.3144 0.0000 1.3106 1.2569 1.1940 2.4258 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0904 -0.3911 6.0632 -3.4470 0.0733 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3033 0.1667 0.3794 0.1995 6.1141 0.3302 0.0219 0.2467 :VZZ001: EFG INSIDE SPHERE 1 = 0.983966 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788931 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1708 1.591710.0138 0.0103 0.5472 1.0445 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0837 -0.3476 0.0107 -0.5222 9.9573 -2.1086 0.0003 -2.3609 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0871 0.1772 1.5810 0.2034 0.0565 0.3120 0.0101 0.3280 :VZZ002: EFG INSIDE SPHERE 2 = -4.370669 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892886 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5349 5.6114 -1.1423 0.0056 -0.9329 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0799 0.1782 0.1359 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.029376 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346765 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3412 0.0406 -1.1520 0.0117 -1.2816 0.0048 -1.3076 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1426 5.3196 0.0075 0.0096 0.1440 0.0019 0.1042 :VZZ004: EFG INSIDE SPHERE 4 = 1.325386 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.932302744 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3927731113 = 26.1905961581 sum_i Sigma_oo(i)*n(i)/2= 82.023818187 *n/2= 82.0666060783 :EORB -0.68704083424 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.386132406 Ry :2S 001: 2S -59.311596908 Ry :2PP001: 2P* -51.013696056 Ry :2P 001: 2P -50.096282696 Ry :3S 001: 3S -5.979785613 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.328 0.000 0.000 -618.328 :1S 002: 1S -860.212032772 Ry :2S 002: 2S -108.345193052 Ry :2PP002: 2P* -96.701644849 Ry :2P 002: 2P -94.014373781 Ry :3S 002: 3S -13.102552849 Ry :3PP002: 3P* -9.191529067 Ry :3P 002: 3P -8.822491579 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.168 0.000 0.000 97.168 :1S 003: 1S -289.310510924 Ry :2S 003: 2S -29.514561246 Ry :2PP003: 2P* -23.843205869 Ry :2P 003: 2P -23.572170303 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777201701 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.980308 0.000000 14883.117680 14889.097989 :RTO002: 2 38.999013 0.000000 34991.544995 35030.544008 :RTO003: 3 61.133763 0.000000 6037.071789 6098.205552 :RTO004: 4 23.386968 0.000000 439.213009 462.599977 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8251891 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0578541 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7880715 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928861 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467650 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8290169 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0577429 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7881305 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929308 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466874 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002559 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001892 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000615 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000683 :DIS : CHARGE DISTANCE ( 0.0002559 for atom 1 spin 1) 0.0001437 :BIG check (qbig,qrms,qtot) 0.853D-04 0.117D-03 0.144D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95830 DISTAN 0.0002086 :CHARG: CLM CHARGE TOTAL 4.31734 DISTAN 0.0001478 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.341D+01 :INFO : Number of Memory Steps 8 Skipping 131 :INFO : Reduction 0.9785 Expected 0.8609 Next 0.9676 All 0.8150 :INFO : Bounds 0.638D-01 0.200D+00 0.103D+00 0.638D-01 :DIRM : MEMORY 8/8 RESCALE 3.407 RED 0.979 PRED 0.861 NEXT 0.968 :INFO : DMIXM and Projections 0.638D-01 0.968D+00 :DIRP : |BROYD|= 0.330D-03 |PRATT|= 0.167D-03 ANGLE= 59.3 DEGREES :DIRB : |BROYD|= 0.116D-02 |PRATT|= 0.429D-03 ANGLE= 46.4 DEGREES MSEC1 MIXING SCHEME WITH 0.064 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8290628 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0577560 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7881023 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929387 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466716 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.914563 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.674 0.000 0.000 175.674 partial forces :FOR003: 3.ATOM 2.827 0.000 0.000 -2.827 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.674 partial forces :FCA003: 3.ATOM 0.000 0.000 -2.827 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.674000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -2.827000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE615:615. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39231E+00 :EFG001: EFG = 1.01778 *10**21 V / m**2 V20 TOT/SRF= 0.88142 -0.02306 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50889 0.00000 0.00000 -0.50889 0.00000 0.00000 0.00000 -0.50889 0.00000 0.00000 -0.50889 0.00000 0.00000 0.00000 1.01778 0.00000 0.00000 1.01778 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17760E+00 :EFG002: EFG = -4.41540 *10**21 V / m**2 V20 TOT/SRF= -3.82384 -0.01402 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20770 0.00000 0.00000 2.20770 0.00000 0.00000 0.00000 2.20770 0.00000 0.00000 2.20770 0.00000 0.00000 0.00000 -4.41540 0.00000 0.00000 -4.41540 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10552E+00 :EFG003: EFG = -0.04746 *10**21 V / m**2 V20 TOT/SRF= -0.04110 -0.01078 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02373 0.00000 0.00000 0.02373 0.00000 0.00000 0.00000 0.02373 0.00000 0.00000 0.02373 0.00000 0.00000 0.00000 -0.04746 0.00000 0.00000 -0.04746 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51450E+00 :EFG004: EFG = 1.30788 *10**21 V / m**2 V20 TOT/SRF= 1.13266 -0.01525 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65394 0.00000 0.00000 -0.65394 0.00000 0.00000 0.00000 -0.65394 0.00000 0.00000 -0.65394 0.00000 0.00000 0.00000 1.30788 0.00000 0.00000 1.30788 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 794.082 0.000 0.000 794.082 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 99.852 0.000 0.000 -99.852 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4158048E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4158048E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3890268E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3890268E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312650E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312650E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105043E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105043E-01 :DEN : DENSITY INTEGRALS = -7306.491572 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51884 0.20506 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28760 -0.51884 -0.76876 v5,v5c,v5x -0.51979 0.20506 -0.72485 :VZERY:v0,v0c,v0x -0.71389 0.00000 -0.71389 v5,v5c,v5x -0.71389 0.00000 -0.71389 :VZERX:v0,v0c,v0x 0.14899 0.74872 -0.59973 v5,v5c,v5x 0.14899 0.74872 -0.59973 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4935 E(BOTTOM)= -3.531 E(TOP)= -3.456 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5965 E(BOTTOM)= -2.924 E(TOP)= -2.269 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4916492 -3.4916492 -3.4852606 -3.4852606 -3.4823844 :EIG00006: -3.4809727 -2.5411967 -2.5384513 -2.1099551 -2.1097914 :EIG00011: -2.1089880 -2.1089876 -2.1086315 -2.1086315 -2.1085530 :EIG00016: -2.1085530 -2.1071661 -2.1071523 -1.3818770 -1.3255001 :EIG00021: -1.1455737 -1.1455737 -1.1415709 -1.1412616 -1.1412616 :EIG00026: -1.1165002 -0.4273728 -0.3423848 -0.0392347 -0.0392347 :EIG00031: -0.0337200 0.0033781 0.0699451 0.0699451 0.1102277 :EIG00036: 0.1565361 0.1952979 0.1952979 0.2377961 0.2824937 :EIG00041: 0.2824937 0.3496066 0.3757002 0.3979874 0.4218471 :EIG00046: 0.4218471 0.4439819 0.4998717 0.6150646 0.6150646 :EIG00051: 0.6699456 0.6776361 0.7191211 0.7198895 0.7795392 :EIG00056: 0.7977482 0.8169710 0.8669597 0.8669597 0.8749401 :EIG00061: 0.8780143 0.8780143 0.9236238 0.9290537 1.0158498 :EIG00066: 1.0246054 1.0246054 1.1679265 1.2417197 1.2549860 :EIG00071: 1.2549860 1.2790347 1.4459487 1.4484137 1.4512251 :EIG00076: 1.4512251 1.4624827 1.4624827 1.5029322 1.5632613 :EIG00081: 1.6046330 1.6795174 1.7254545 1.7284516 1.7284516 :EIG00086: 1.7946854 1.8117976 1.8117976 1.8268599 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180932 0.227007 2.00000000 :BAN00039: 39 0.205980 0.283821 2.00000000 :BAN00040: 40 0.227156 0.284719 2.00000000 :BAN00041: 41 0.261929 0.316378 2.00000000 :BAN00042: 42 0.284017 0.352148 2.00000000 :BAN00043: 43 0.287836 0.387399 2.00000000 :BAN00044: 44 0.290960 0.397995 2.00000000 :BAN00045: 45 0.346927 0.422335 1.91140514 :BAN00046: 46 0.346927 0.422335 1.87403290 :BAN00047: 47 0.376749 0.508606 0.11838058 :BAN00048: 48 0.376948 0.522994 0.09618137 :BAN00049: 49 0.468636 0.615065 0.00000000 :BAN00050: 50 0.468636 0.615065 0.00000000 :BAN00051: 51 0.659056 0.741045 0.00000000 :BAN00052: 52 0.675985 0.760250 0.00000000 :BAN00053: 53 0.716548 0.785661 0.00000000 Energy to separate low and high energystates: -0.11210 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89851 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49481 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.060222 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3936 6.4425 6.1890 0.0280 2.1280 4.3145 0.0000 1.3085 1.2558 1.1943 2.4304 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0904 -0.3911 6.0632 -3.4470 0.0733 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3032 0.1663 0.3793 0.1992 6.1157 0.3301 0.0219 0.2465 :VZZ001: EFG INSIDE SPHERE 1 = 0.959096 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788495 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1708 1.591310.0138 0.0104 0.5472 1.0441 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0837 -0.3476 0.0107 -0.5222 9.9573 -2.1087 0.0003 -2.3609 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0871 0.1770 1.5806 0.2032 0.0565 0.3119 0.0101 0.3280 :VZZ002: EFG INSIDE SPHERE 2 = -4.399675 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892718 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1837 0.0098 1.9025 3.8054 0.0000 0.0234 0.0320 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5349 5.6114 -1.1423 0.0056 -0.9329 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0961 0.0965 0.0798 0.1781 0.1355 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.031424 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346739 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3412 0.0406 -1.1520 0.0117 -1.2816 0.0048 -1.3076 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1422 5.3196 0.0075 0.0096 0.1438 0.0019 0.1040 :VZZ004: EFG INSIDE SPHERE 4 = 1.325122 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.934994002 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4075482211 = 26.1921474543 sum_i Sigma_oo(i)*n(i)/2= 82.0335400266 *n/2= 82.0222904824 :EORB -0.678354659954 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.386145944 Ry :2S 001: 2S -59.311612370 Ry :2PP001: 2P* -51.013711482 Ry :2P 001: 2P -50.096298122 Ry :3S 001: 3S -5.979789917 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.380 0.000 0.000 -618.380 :1S 002: 1S -860.212083017 Ry :2S 002: 2S -108.345236963 Ry :2PP002: 2P* -96.701689891 Ry :2P 002: 2P -94.014418672 Ry :3S 002: 3S -13.102582015 Ry :3PP002: 3P* -9.191557990 Ry :3P 002: 3P -8.822520190 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.149 0.000 0.000 97.149 :1S 003: 1S -289.310506749 Ry :2S 003: 2S -29.514555551 Ry :2PP003: 2P* -23.843200336 Ry :2P 003: 2P -23.572164763 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777219931 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.978625 0.000000 14883.118112 14889.096737 :RTO002: 2 38.999590 0.000000 34991.545439 35030.545029 :RTO003: 3 61.133508 0.000000 6037.071778 6098.205286 :RTO004: 4 23.386922 0.000000 439.213002 462.599925 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8235793 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0592889 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7876359 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8927178 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467391 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8290628 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0577560 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7881023 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929387 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466716 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010672 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005293 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001717 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000654 :DIS : CHARGE DISTANCE ( 0.0010672 for atom 1 spin 1) 0.0004584 :BIG check (qbig,qrms,qtot) 0.356D-03 0.426D-03 0.458D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95828 DISTAN 0.0002376 :CHARG: CLM CHARGE TOTAL 4.31734 DISTAN 0.0003181 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.342D+01 :INFO : Number of Memory Steps 8 Skipping 132 :INFO : Reduction 1.7219 Expected 0.9676 Next 0.4374 All 2.0303 :INFO : Bounds 0.319D-01 0.200D+00 0.229D+00 0.319D-01 :DIRM : MEMORY 8/8 RESCALE 3.424 RED 1.722 PRED 0.968 NEXT 0.437 :INFO : DMIXM and Projections 0.319D-01 0.437D+00 :DIRP : |BROYD|= 0.439D-03 |PRATT|= 0.957D-04 ANGLE= 42.7 DEGREES :DIRB : |BROYD|= 0.115D-02 |PRATT|= 0.436D-03 ANGLE= 53.4 DEGREES MSEC1 MIXING SCHEME WITH 0.032 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8290023 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0577613 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7881108 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929363 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466905 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.907703 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.702 0.000 0.000 175.702 partial forces :FOR003: 3.ATOM 2.703 0.000 0.000 -2.703 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.702 partial forces :FCA003: 3.ATOM 0.000 0.000 -2.703 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.702000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -2.703000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE616:616. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39231E+00 :EFG001: EFG = 1.01457 *10**21 V / m**2 V20 TOT/SRF= 0.87865 -0.02303 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50729 0.00000 0.00000 -0.50729 0.00000 0.00000 0.00000 -0.50729 0.00000 0.00000 -0.50729 0.00000 0.00000 0.00000 1.01457 0.00000 0.00000 1.01457 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17759E+00 :EFG002: EFG = -4.41464 *10**21 V / m**2 V20 TOT/SRF= -3.82319 -0.01405 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20732 0.00000 0.00000 2.20732 0.00000 0.00000 0.00000 2.20732 0.00000 0.00000 2.20732 0.00000 0.00000 0.00000 -4.41464 0.00000 0.00000 -4.41464 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10551E+00 :EFG003: EFG = -0.04580 *10**21 V / m**2 V20 TOT/SRF= -0.03966 -0.01077 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02290 0.00000 0.00000 0.02290 0.00000 0.00000 0.00000 0.02290 0.00000 0.00000 0.02290 0.00000 0.00000 0.00000 -0.04580 0.00000 0.00000 -0.04580 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51451E+00 :EFG004: EFG = 1.30693 *10**21 V / m**2 V20 TOT/SRF= 1.13184 -0.01524 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65347 0.00000 0.00000 -0.65347 0.00000 0.00000 0.00000 -0.65347 0.00000 0.00000 -0.65347 0.00000 0.00000 0.00000 1.30693 0.00000 0.00000 1.30693 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 794.180 0.000 0.000 794.180 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.065 0.000 0.000 -100.065 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4158780E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4158780E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3890861E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3890861E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312642E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312642E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105124E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105124E-01 :DEN : DENSITY INTEGRALS = -7306.493854 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51884 0.20508 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28759 -0.51884 -0.76876 v5,v5c,v5x -0.51977 0.20508 -0.72485 :VZERY:v0,v0c,v0x -0.71389 0.00000 -0.71389 v5,v5c,v5x -0.71389 0.00000 -0.71389 :VZERX:v0,v0c,v0x 0.14898 0.74871 -0.59973 v5,v5c,v5x 0.14898 0.74871 -0.59973 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4935 E(BOTTOM)= -3.531 E(TOP)= -3.456 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5965 E(BOTTOM)= -2.924 E(TOP)= -2.269 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4916304 -3.4916304 -3.4852417 -3.4852417 -3.4823767 :EIG00006: -3.4809649 -2.5412055 -2.5384602 -2.1099382 -2.1097746 :EIG00011: -2.1089713 -2.1089708 -2.1086127 -2.1086127 -2.1085343 :EIG00016: -2.1085343 -2.1071469 -2.1071331 -1.3818670 -1.3254876 :EIG00021: -1.1455813 -1.1455813 -1.1415802 -1.1412693 -1.1412693 :EIG00026: -1.1165074 -0.4273736 -0.3423850 -0.0392247 -0.0392247 :EIG00031: -0.0337104 0.0033885 0.0699567 0.0699567 0.1102287 :EIG00036: 0.1565427 0.1953010 0.1953010 0.2378094 0.2824958 :EIG00041: 0.2824958 0.3496093 0.3757035 0.3980045 0.4218515 :EIG00046: 0.4218515 0.4439999 0.4998740 0.6150674 0.6150674 :EIG00051: 0.6699434 0.6776292 0.7191245 0.7198800 0.7795344 :EIG00056: 0.7977433 0.8169652 0.8669538 0.8669538 0.8749359 :EIG00061: 0.8780075 0.8780075 0.9236275 0.9290508 1.0158434 :EIG00066: 1.0246052 1.0246052 1.1679234 1.2417168 1.2549861 :EIG00071: 1.2549861 1.2790409 1.4459469 1.4484074 1.4512219 :EIG00076: 1.4512219 1.4624839 1.4624839 1.5029222 1.5632601 :EIG00081: 1.6046299 1.6795068 1.7254506 1.7284463 1.7284463 :EIG00086: 1.7946866 1.8117969 1.8117969 1.8268583 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180931 0.227005 2.00000000 :BAN00039: 39 0.205982 0.283826 2.00000000 :BAN00040: 40 0.227161 0.284725 2.00000000 :BAN00041: 41 0.261940 0.316389 2.00000000 :BAN00042: 42 0.284023 0.352153 2.00000000 :BAN00043: 43 0.287838 0.387403 2.00000000 :BAN00044: 44 0.290960 0.398012 2.00000000 :BAN00045: 45 0.346934 0.422339 1.91141459 :BAN00046: 46 0.346934 0.422339 1.87401824 :BAN00047: 47 0.376759 0.508610 0.11838464 :BAN00048: 48 0.376958 0.522999 0.09618253 :BAN00049: 49 0.468647 0.615067 0.00000000 :BAN00050: 50 0.468647 0.615067 0.00000000 :BAN00051: 51 0.659046 0.741042 0.00000000 :BAN00052: 52 0.675977 0.760247 0.00000000 :BAN00053: 53 0.716544 0.785659 0.00000000 Energy to separate low and high energystates: -0.11209 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89852 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49482 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.060126 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3936 6.4425 6.1889 0.0280 2.1280 4.3145 0.0000 1.3085 1.2557 1.1943 2.4304 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0904 -0.3911 6.0632 -3.4470 0.0733 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3032 0.1663 0.3793 0.1992 6.1156 0.3301 0.0219 0.2465 :VZZ001: EFG INSIDE SPHERE 1 = 0.956226 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788504 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1708 1.591310.0138 0.0104 0.5472 1.0441 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0837 -0.3476 0.0107 -0.5222 9.9573 -2.1086 0.0003 -2.3609 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0871 0.1770 1.5806 0.2032 0.0565 0.3119 0.0101 0.3280 :VZZ002: EFG INSIDE SPHERE 2 = -4.399803 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892733 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1837 0.0098 1.9025 3.8054 0.0000 0.0234 0.0320 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5349 5.6114 -1.1423 0.0056 -0.9329 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0961 0.0965 0.0798 0.1781 0.1355 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.031255 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346727 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3412 0.0406 -1.1520 0.0117 -1.2816 0.0048 -1.3076 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1422 5.3196 0.0075 0.0096 0.1438 0.0019 0.1040 :VZZ004: EFG INSIDE SPHERE 4 = 1.325135 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.934287712 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4075482211 = 26.1921474543 sum_i Sigma_oo(i)*n(i)/2= 82.0335400266 *n/2= 82.0222904824 :EORB -0.678354659954 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.386107284 Ry :2S 001: 2S -59.311576389 Ry :2PP001: 2P* -51.013674817 Ry :2P 001: 2P -50.096261526 Ry :3S 001: 3S -5.979773630 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.587 0.000 0.000 -618.587 :1S 002: 1S -860.212042491 Ry :2S 002: 2S -108.345202000 Ry :2PP002: 2P* -96.701653867 Ry :2P 002: 2P -94.014382790 Ry :3S 002: 3S -13.102562290 Ry :3PP002: 3P* -9.191538538 Ry :3P 002: 3P -8.822501076 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.230 0.000 0.000 97.230 :1S 003: 1S -289.310522400 Ry :2S 003: 2S -29.514570549 Ry :2PP003: 2P* -23.843215447 Ry :2P 003: 2P -23.572179864 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777205111 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.978641 0.000000 14883.117626 14889.096267 :RTO002: 2 38.999409 0.000000 34991.544686 35030.544095 :RTO003: 3 61.133599 0.000000 6037.071853 6098.205452 :RTO004: 4 23.386885 0.000000 439.213004 462.599889 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8237483 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0591927 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7876447 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8927328 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467269 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8290023 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0577613 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7881108 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929363 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466905 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010052 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005036 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001564 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000409 :DIS : CHARGE DISTANCE ( 0.0010052 for atom 1 spin 1) 0.0004265 :BIG check (qbig,qrms,qtot) 0.335D-03 0.402D-03 0.427D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95792 DISTAN 0.0002134 :CHARG: CLM CHARGE TOTAL 4.31734 DISTAN 0.0002899 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.345D+01 :INFO : Number of Memory Steps 8 Skipping 133 :INFO : Reduction 0.9049 Expected 0.4374 Next 0.4800 All 0.9109 :INFO : Bounds 0.350D-01 0.200D+00 0.208D+00 0.350D-01 :DIRM : MEMORY 8/8 RESCALE 3.452 RED 0.905 PRED 0.437 NEXT 0.480 :INFO : DMIXM and Projections 0.350D-01 0.480D+00 :DIRP : |BROYD|= 0.269D-04 |PRATT|= 0.952D-04 ANGLE= 100.0 DEGREES :DIRB : |BROYD|= 0.126D-03 |PRATT|= 0.436D-03 ANGLE= 122.6 DEGREES MSEC1 MIXING SCHEME WITH 0.035 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8290062 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0577600 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7881112 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929361 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466896 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.907678 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.593 0.000 0.000 175.593 partial forces :FOR003: 3.ATOM 2.835 0.000 0.000 -2.835 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.593 partial forces :FCA003: 3.ATOM 0.000 0.000 -2.835 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.593000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -2.835000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE617:617. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39231E+00 :EFG001: EFG = 1.01450 *10**21 V / m**2 V20 TOT/SRF= 0.87859 -0.02303 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50725 0.00000 0.00000 -0.50725 0.00000 0.00000 0.00000 -0.50725 0.00000 0.00000 -0.50725 0.00000 0.00000 0.00000 1.01450 0.00000 0.00000 1.01450 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17759E+00 :EFG002: EFG = -4.41431 *10**21 V / m**2 V20 TOT/SRF= -3.82291 -0.01405 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20716 0.00000 0.00000 2.20716 0.00000 0.00000 0.00000 2.20716 0.00000 0.00000 2.20716 0.00000 0.00000 0.00000 -4.41431 0.00000 0.00000 -4.41431 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10551E+00 :EFG003: EFG = -0.04584 *10**21 V / m**2 V20 TOT/SRF= -0.03970 -0.01077 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02292 0.00000 0.00000 0.02292 0.00000 0.00000 0.00000 0.02292 0.00000 0.00000 0.02292 0.00000 0.00000 0.00000 -0.04584 0.00000 0.00000 -0.04584 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51451E+00 :EFG004: EFG = 1.30698 *10**21 V / m**2 V20 TOT/SRF= 1.13188 -0.01524 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65349 0.00000 0.00000 -0.65349 0.00000 0.00000 0.00000 -0.65349 0.00000 0.00000 -0.65349 0.00000 0.00000 0.00000 1.30698 0.00000 0.00000 1.30698 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 794.132 0.000 0.000 794.132 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.045 0.000 0.000 -100.045 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4158722E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4158722E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3890860E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3890860E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312637E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312637E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105126E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105126E-01 :DEN : DENSITY INTEGRALS = -7306.493680 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51883 0.20508 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28759 -0.51883 -0.76876 v5,v5c,v5x -0.51977 0.20508 -0.72485 :VZERY:v0,v0c,v0x -0.71389 0.00000 -0.71389 v5,v5c,v5x -0.71389 0.00000 -0.71389 :VZERX:v0,v0c,v0x 0.14898 0.74871 -0.59973 v5,v5c,v5x 0.14898 0.74871 -0.59973 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4935 E(BOTTOM)= -3.531 E(TOP)= -3.456 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5965 E(BOTTOM)= -2.924 E(TOP)= -2.269 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4916334 -3.4916334 -3.4852447 -3.4852447 -3.4823788 :EIG00006: -3.4809670 -2.5412067 -2.5384614 -2.1099365 -2.1097729 :EIG00011: -2.1089696 -2.1089691 -2.1086112 -2.1086112 -2.1085328 :EIG00016: -2.1085328 -2.1071454 -2.1071317 -1.3818692 -1.3254899 :EIG00021: -1.1455825 -1.1455825 -1.1415812 -1.1412705 -1.1412705 :EIG00026: -1.1165085 -0.4273721 -0.3423838 -0.0392269 -0.0392269 :EIG00031: -0.0337123 0.0033863 0.0699544 0.0699544 0.1102289 :EIG00036: 0.1565423 0.1953009 0.1953009 0.2378079 0.2824962 :EIG00041: 0.2824962 0.3496084 0.3757026 0.3980022 0.4218509 :EIG00046: 0.4218509 0.4439972 0.4998736 0.6150670 0.6150670 :EIG00051: 0.6699439 0.6776287 0.7191242 0.7198801 0.7795331 :EIG00056: 0.7977424 0.8169641 0.8669533 0.8669533 0.8749353 :EIG00061: 0.8780069 0.8780069 0.9236266 0.9290511 1.0158436 :EIG00066: 1.0246054 1.0246054 1.1679232 1.2417170 1.2549860 :EIG00071: 1.2549860 1.2790395 1.4459475 1.4484088 1.4512222 :EIG00076: 1.4512222 1.4624834 1.4624834 1.5029223 1.5632605 :EIG00081: 1.6046297 1.6795068 1.7254510 1.7284466 1.7284466 :EIG00086: 1.7946848 1.8117970 1.8117970 1.8268589 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180932 0.227006 2.00000000 :BAN00039: 39 0.205982 0.283825 2.00000000 :BAN00040: 40 0.227161 0.284724 2.00000000 :BAN00041: 41 0.261939 0.316388 2.00000000 :BAN00042: 42 0.284022 0.352151 2.00000000 :BAN00043: 43 0.287838 0.387402 2.00000000 :BAN00044: 44 0.290961 0.398009 2.00000000 :BAN00045: 45 0.346933 0.422339 1.91141323 :BAN00046: 46 0.346933 0.422339 1.87402010 :BAN00047: 47 0.376757 0.508609 0.11838494 :BAN00048: 48 0.376956 0.522999 0.09618173 :BAN00049: 49 0.468645 0.615067 0.00000000 :BAN00050: 50 0.468645 0.615067 0.00000000 :BAN00051: 51 0.659046 0.741042 0.00000000 :BAN00052: 52 0.675977 0.760246 0.00000000 :BAN00053: 53 0.716545 0.785659 0.00000000 Energy to separate low and high energystates: -0.11209 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89852 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49482 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.060143 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3936 6.4425 6.1889 0.0280 2.1280 4.3145 0.0000 1.3085 1.2557 1.1943 2.4304 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0904 -0.3911 6.0632 -3.4470 0.0733 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3032 0.1663 0.3793 0.1992 6.1156 0.3301 0.0219 0.2465 :VZZ001: EFG INSIDE SPHERE 1 = 0.956453 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788498 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1708 1.591310.0138 0.0104 0.5472 1.0441 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0837 -0.3476 0.0107 -0.5222 9.9573 -2.1086 0.0003 -2.3609 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0871 0.1770 1.5806 0.2032 0.0565 0.3119 0.0101 0.3280 :VZZ002: EFG INSIDE SPHERE 2 = -4.399770 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892733 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1837 0.0098 1.9025 3.8054 0.0000 0.0234 0.0320 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5349 5.6114 -1.1423 0.0056 -0.9329 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0961 0.0965 0.0798 0.1781 0.1355 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.031267 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346728 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3412 0.0406 -1.1520 0.0117 -1.2816 0.0048 -1.3076 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1422 5.3196 0.0075 0.0096 0.1438 0.0019 0.1040 :VZZ004: EFG INSIDE SPHERE 4 = 1.325123 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.934348176 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4075482211 = 26.1921474543 sum_i Sigma_oo(i)*n(i)/2= 82.0335400266 *n/2= 82.0222904824 :EORB -0.678354659954 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.386114460 Ry :2S 001: 2S -59.311583044 Ry :2PP001: 2P* -51.013681598 Ry :2P 001: 2P -50.096268295 Ry :3S 001: 3S -5.979776588 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.560 0.000 0.000 -618.560 :1S 002: 1S -860.212040549 Ry :2S 002: 2S -108.345200108 Ry :2PP002: 2P* -96.701651961 Ry :2P 002: 2P -94.014380886 Ry :3S 002: 3S -13.102560688 Ry :3PP002: 3P* -9.191536937 Ry :3P 002: 3P -8.822499481 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.222 0.000 0.000 97.222 :1S 003: 1S -289.310523710 Ry :2S 003: 2S -29.514571750 Ry :2PP003: 2P* -23.843216662 Ry :2P 003: 2P -23.572181078 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777206991 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.978634 0.000000 14883.117708 14889.096342 :RTO002: 2 38.999385 0.000000 34991.544682 35030.544067 :RTO003: 3 61.133601 0.000000 6037.071853 6098.205454 :RTO004: 4 23.386885 0.000000 439.213003 462.599888 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8237262 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0592099 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7876382 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8927325 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467276 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8290062 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0577600 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7881112 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929361 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466896 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010151 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005097 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001565 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000418 :DIS : CHARGE DISTANCE ( 0.0010151 for atom 1 spin 1) 0.0004308 :BIG check (qbig,qrms,qtot) 0.338D-03 0.406D-03 0.431D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95793 DISTAN 0.0002143 :CHARG: CLM CHARGE TOTAL 4.31734 DISTAN 0.0002941 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.348D+01 :INFO : Number of Memory Steps 8 Skipping 134 :INFO : Reduction 1.0093 Expected 0.4800 Next 0.3583 All 1.0140 :INFO : Bounds 0.346D-01 0.200D+00 0.279D+00 0.346D-01 :DIRM : MEMORY 8/8 RESCALE 3.484 RED 1.009 PRED 0.480 NEXT 0.358 :INFO : DMIXM and Projections 0.346D-01 0.358D+00 :DIRP : |BROYD|= 0.776D-03 |PRATT|= 0.951D-04 ANGLE= 58.6 DEGREES :DIRB : |BROYD|= 0.223D-02 |PRATT|= 0.437D-03 ANGLE= 113.0 DEGREES MSEC1 MIXING SCHEME WITH 0.035 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8289478 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0577687 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7881451 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929151 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466971 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.907681 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.572 0.000 0.000 175.572 partial forces :FOR003: 3.ATOM 2.823 0.000 0.000 -2.823 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.572 partial forces :FCA003: 3.ATOM 0.000 0.000 -2.823 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.572000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -2.823000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE618:618. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39243E+00 :EFG001: EFG = 1.00855 *10**21 V / m**2 V20 TOT/SRF= 0.87343 -0.02298 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50428 0.00000 0.00000 -0.50428 0.00000 0.00000 0.00000 -0.50428 0.00000 0.00000 -0.50428 0.00000 0.00000 0.00000 1.00855 0.00000 0.00000 1.00855 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17765E+00 :EFG002: EFG = -4.40327 *10**21 V / m**2 V20 TOT/SRF= -3.81334 -0.01403 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20163 0.00000 0.00000 2.20163 0.00000 0.00000 0.00000 2.20163 0.00000 0.00000 2.20163 0.00000 0.00000 0.00000 -4.40327 0.00000 0.00000 -4.40327 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10544E+00 :EFG003: EFG = -0.04374 *10**21 V / m**2 V20 TOT/SRF= -0.03788 -0.01079 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02187 0.00000 0.00000 0.02187 0.00000 0.00000 0.00000 0.02187 0.00000 0.00000 0.02187 0.00000 0.00000 0.00000 -0.04374 0.00000 0.00000 -0.04374 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51441E+00 :EFG004: EFG = 1.30653 *10**21 V / m**2 V20 TOT/SRF= 1.13149 -0.01526 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65326 0.00000 0.00000 -0.65326 0.00000 0.00000 0.00000 -0.65326 0.00000 0.00000 -0.65326 0.00000 0.00000 0.00000 1.30653 0.00000 0.00000 1.30653 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 791.740 0.000 0.000 791.740 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 99.596 0.000 0.000 -99.596 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4158361E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4158361E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3891922E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3891922E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312468E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312468E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105319E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105319E-01 :DEN : DENSITY INTEGRALS = -7306.496772 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51870 0.20499 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28748 -0.51870 -0.76878 v5,v5c,v5x -0.51985 0.20499 -0.72484 :VZERY:v0,v0c,v0x -0.71389 0.00000 -0.71389 v5,v5c,v5x -0.71389 0.00000 -0.71389 :VZERX:v0,v0c,v0x 0.14898 0.74870 -0.59972 v5,v5c,v5x 0.14898 0.74870 -0.59972 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4935 E(BOTTOM)= -3.531 E(TOP)= -3.456 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4915999 -3.4915999 -3.4852116 -3.4852116 -3.4823547 :EIG00006: -3.4809430 -2.5412921 -2.5385466 -2.1098269 -2.1096633 :EIG00011: -2.1088604 -2.1088600 -2.1085035 -2.1085035 -2.1084251 :EIG00016: -2.1084251 -2.1070383 -2.1070245 -1.3819554 -1.3255764 :EIG00021: -1.1456668 -1.1456668 -1.1416619 -1.1413549 -1.1413549 :EIG00026: -1.1165899 -0.4272959 -0.3423263 -0.0393146 -0.0393146 :EIG00031: -0.0337812 0.0033025 0.0698683 0.0698683 0.1102694 :EIG00036: 0.1565932 0.1953559 0.1953559 0.2378686 0.2825578 :EIG00041: 0.2825578 0.3496492 0.3757251 0.3980513 0.4218965 :EIG00046: 0.4218965 0.4440399 0.4998772 0.6150902 0.6150902 :EIG00051: 0.6699634 0.6775910 0.7191568 0.7198513 0.7794555 :EIG00056: 0.7976842 0.8168893 0.8669113 0.8669113 0.8748952 :EIG00061: 0.8779543 0.8779543 0.9235950 0.9290757 1.0158349 :EIG00066: 1.0246188 1.0246188 1.1679182 1.2417307 1.2549865 :EIG00071: 1.2549865 1.2789908 1.4459917 1.4484560 1.4512457 :EIG00076: 1.4512457 1.4624647 1.4624647 1.5029022 1.5632891 :EIG00081: 1.6046150 1.6794789 1.7254668 1.7284475 1.7284475 :EIG00086: 1.7945973 1.8118057 1.8118057 1.8268853 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180995 0.227054 2.00000000 :BAN00039: 39 0.206036 0.283860 2.00000000 :BAN00040: 40 0.227222 0.284751 2.00000000 :BAN00041: 41 0.261997 0.316440 2.00000000 :BAN00042: 42 0.284081 0.352194 2.00000000 :BAN00043: 43 0.287901 0.387423 2.00000000 :BAN00044: 44 0.291011 0.398059 2.00000000 :BAN00045: 45 0.346973 0.422384 1.91140269 :BAN00046: 46 0.346973 0.422384 1.87398404 :BAN00047: 47 0.376797 0.508634 0.11842220 :BAN00048: 48 0.376996 0.523028 0.09619108 :BAN00049: 49 0.468684 0.615090 0.00000000 :BAN00050: 50 0.468684 0.615090 0.00000000 :BAN00051: 51 0.659006 0.741029 0.00000000 :BAN00052: 52 0.675939 0.760221 0.00000000 :BAN00053: 53 0.716582 0.785629 0.00000000 Energy to separate low and high energystates: -0.11218 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89856 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49486 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.060013 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3936 6.4424 6.1888 0.0280 2.1280 4.3144 0.0000 1.3085 1.2557 1.1943 2.4304 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0904 -0.3910 6.0631 -3.4469 0.0733 -0.3786 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3032 0.1663 0.3793 0.1993 6.1156 0.3301 0.0219 0.2466 :VZZ001: EFG INSIDE SPHERE 1 = 0.954537 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788421 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1708 1.591310.0138 0.0104 0.5472 1.0441 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0837 -0.3476 0.0107 -0.5224 9.9573 -2.1085 0.0003 -2.3608 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1770 1.5805 0.2033 0.0565 0.3120 0.0101 0.3280 :VZZ002: EFG INSIDE SPHERE 2 = -4.401343 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892803 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1837 0.0098 1.9025 3.8054 0.0000 0.0234 0.0320 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5350 5.6114 -1.1424 0.0056 -0.9328 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0961 0.0965 0.0798 0.1781 0.1355 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.031476 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346755 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2816 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1422 5.3196 0.0074 0.0096 0.1438 0.0019 0.1040 :VZZ004: EFG INSIDE SPHERE 4 = 1.324156 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.933066018 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4075482211 = 26.1921474543 sum_i Sigma_oo(i)*n(i)/2= 82.0335400266 *n/2= 82.0222904824 :EORB -0.678354659954 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.386163228 Ry :2S 001: 2S -59.311620412 Ry :2PP001: 2P* -51.013721408 Ry :2P 001: 2P -50.096307876 Ry :3S 001: 3S -5.979750896 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 617.529 0.000 0.000 -617.529 :1S 002: 1S -860.211874268 Ry :2S 002: 2S -108.345047187 Ry :2PP002: 2P* -96.701496386 Ry :2P 002: 2P -94.014225666 Ry :3S 002: 3S -13.102448584 Ry :3PP002: 3P* -9.191425448 Ry :3P 002: 3P -8.822388867 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 96.990 0.000 0.000 96.990 :1S 003: 1S -289.310628574 Ry :2S 003: 2S -29.514673107 Ry :2PP003: 2P* -23.843318549 Ry :2P 003: 2P -23.572282927 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777282405 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.978182 0.000000 14883.118844 14889.097026 :RTO002: 2 38.998005 0.000000 34991.542978 35030.540983 :RTO003: 3 61.133441 0.000000 6037.071980 6098.205421 :RTO004: 4 23.386874 0.000000 439.212992 462.599866 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8239448 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0590797 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7875614 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928029 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467550 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8289478 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0577687 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7881451 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929151 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466971 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009294 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005604 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000899 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000603 :DIS : CHARGE DISTANCE ( 0.0009294 for atom 1 spin 1) 0.0004100 :BIG check (qbig,qrms,qtot) 0.310D-03 0.386D-03 0.410D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95747 DISTAN 0.0001967 :CHARG: CLM CHARGE TOTAL 4.31734 DISTAN 0.0003222 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.356D+01 :INFO : Number of Memory Steps 8 Skipping 135 :INFO : Reduction 1.0105 Expected 0.3583 Next 0.3430 All 1.0875 :INFO : Bounds 0.318D-01 0.200D+00 0.292D+00 0.318D-01 :DIRM : MEMORY 8/8 RESCALE 3.557 RED 1.011 PRED 0.358 NEXT 0.343 :INFO : DMIXM and Projections 0.318D-01 0.343D+00 :DIRP : |BROYD|= 0.180D-03 |PRATT|= 0.819D-04 ANGLE= 132.2 DEGREES :DIRB : |BROYD|= 0.412D-03 |PRATT|= 0.437D-03 ANGLE= 135.8 DEGREES MSEC1 MIXING SCHEME WITH 0.032 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8289350 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0577666 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7881615 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929063 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466981 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.907637 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.211 0.000 0.000 174.211 partial forces :FOR003: 3.ATOM 2.606 0.000 0.000 -2.606 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.211 partial forces :FCA003: 3.ATOM 0.000 0.000 -2.606 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.211000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -2.606000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE619:619. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39245E+00 :EFG001: EFG = 1.01067 *10**21 V / m**2 V20 TOT/SRF= 0.87527 -0.02294 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50534 0.00000 0.00000 -0.50534 0.00000 0.00000 0.00000 -0.50534 0.00000 0.00000 -0.50534 0.00000 0.00000 0.00000 1.01067 0.00000 0.00000 1.01067 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17766E+00 :EFG002: EFG = -4.40359 *10**21 V / m**2 V20 TOT/SRF= -3.81362 -0.01404 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20179 0.00000 0.00000 2.20179 0.00000 0.00000 0.00000 2.20179 0.00000 0.00000 2.20179 0.00000 0.00000 0.00000 -4.40359 0.00000 0.00000 -4.40359 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10543E+00 :EFG003: EFG = -0.04398 *10**21 V / m**2 V20 TOT/SRF= -0.03808 -0.01080 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02199 0.00000 0.00000 0.02199 0.00000 0.00000 0.00000 0.02199 0.00000 0.00000 0.02199 0.00000 0.00000 0.00000 -0.04398 0.00000 0.00000 -0.04398 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51440E+00 :EFG004: EFG = 1.30655 *10**21 V / m**2 V20 TOT/SRF= 1.13150 -0.01526 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65327 0.00000 0.00000 -0.65327 0.00000 0.00000 0.00000 -0.65327 0.00000 0.00000 -0.65327 0.00000 0.00000 0.00000 1.30655 0.00000 0.00000 1.30655 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 791.120 0.000 0.000 791.120 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 99.477 0.000 0.000 -99.477 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4158174E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4158174E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3891782E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3891782E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312497E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312497E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105282E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105282E-01 :DEN : DENSITY INTEGRALS = -7306.497976 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51867 0.20498 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28745 -0.51867 -0.76879 v5,v5c,v5x -0.51986 0.20498 -0.72484 :VZERY:v0,v0c,v0x -0.71389 0.00000 -0.71389 v5,v5c,v5x -0.71389 0.00000 -0.71389 :VZERX:v0,v0c,v0x 0.14898 0.74870 -0.59972 v5,v5c,v5x 0.14898 0.74870 -0.59972 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4935 E(BOTTOM)= -3.531 E(TOP)= -3.456 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4915869 -3.4915869 -3.4851986 -3.4851986 -3.4823501 :EIG00006: -3.4809384 -2.5413070 -2.5385615 -2.1098018 -2.1096382 :EIG00011: -2.1088353 -2.1088348 -2.1084779 -2.1084779 -2.1083995 :EIG00016: -2.1083995 -2.1070125 -2.1069987 -1.3819683 -1.3255893 :EIG00021: -1.1456817 -1.1456817 -1.1416755 -1.1413698 -1.1413698 :EIG00026: -1.1166035 -0.4272782 -0.3423126 -0.0393274 -0.0393274 :EIG00031: -0.0337909 0.0032896 0.0698555 0.0698555 0.1102810 :EIG00036: 0.1566084 0.1953684 0.1953684 0.2378870 0.2825719 :EIG00041: 0.2825719 0.3496567 0.3757302 0.3980679 0.4219075 :EIG00046: 0.4219075 0.4440554 0.4998809 0.6150960 0.6150960 :EIG00051: 0.6699687 0.6775852 0.7191658 0.7198463 0.7794423 :EIG00056: 0.7976747 0.8168763 0.8669054 0.8669054 0.8748900 :EIG00061: 0.8779458 0.8779458 0.9235919 0.9290814 1.0158324 :EIG00066: 1.0246242 1.0246242 1.1679216 1.2417377 1.2549899 :EIG00071: 1.2549899 1.2789834 1.4460020 1.4484656 1.4512520 :EIG00076: 1.4512520 1.4624636 1.4624636 1.5029009 1.5632973 :EIG00081: 1.6046149 1.6794757 1.7254702 1.7284487 1.7284487 :EIG00086: 1.7945858 1.8118106 1.8118106 1.8268877 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181009 0.227065 2.00000000 :BAN00039: 39 0.206049 0.283869 2.00000000 :BAN00040: 40 0.227237 0.284759 2.00000000 :BAN00041: 41 0.262014 0.316455 2.00000000 :BAN00042: 42 0.284096 0.352203 2.00000000 :BAN00043: 43 0.287915 0.387427 2.00000000 :BAN00044: 44 0.291025 0.398075 2.00000000 :BAN00045: 45 0.346984 0.422395 1.91140532 :BAN00046: 46 0.346984 0.422395 1.87397279 :BAN00047: 47 0.376808 0.508641 0.11843262 :BAN00048: 48 0.377006 0.523037 0.09618927 :BAN00049: 49 0.468695 0.615096 0.00000000 :BAN00050: 50 0.468695 0.615096 0.00000000 :BAN00051: 51 0.658999 0.741027 0.00000000 :BAN00052: 52 0.675933 0.760217 0.00000000 :BAN00053: 53 0.716590 0.785625 0.00000000 Energy to separate low and high energystates: -0.11219 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89857 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49487 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059975 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3936 6.4424 6.1888 0.0280 2.1280 4.3144 0.0000 1.3085 1.2556 1.1943 2.4305 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0904 -0.3910 6.0631 -3.4469 0.0733 -0.3786 0.0061 -0.6138 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3032 0.1663 0.3793 0.1993 6.1156 0.3302 0.0219 0.2466 :VZZ001: EFG INSIDE SPHERE 1 = 0.952285 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788406 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1708 1.591310.0138 0.0104 0.5472 1.0441 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0837 -0.3475 0.0107 -0.5224 9.9573 -2.1085 0.0003 -2.3608 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1770 1.5805 0.2033 0.0565 0.3120 0.0101 0.3280 :VZZ002: EFG INSIDE SPHERE 2 = -4.401359 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892818 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1837 0.0098 1.9025 3.8054 0.0000 0.0234 0.0320 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5350 5.6114 -1.1424 0.0056 -0.9327 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0961 0.0965 0.0798 0.1781 0.1356 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.031534 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346761 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2816 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1423 5.3196 0.0074 0.0096 0.1438 0.0019 0.1040 :VZZ004: EFG INSIDE SPHERE 4 = 1.324034 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.932502348 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4075482211 = 26.1921474543 sum_i Sigma_oo(i)*n(i)/2= 82.0335400266 *n/2= 82.0222904824 :EORB -0.678354659954 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.386172795 Ry :2S 001: 2S -59.311624823 Ry :2PP001: 2P* -51.013726695 Ry :2P 001: 2P -50.096313082 Ry :3S 001: 3S -5.979741478 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 617.140 0.000 0.000 -617.140 :1S 002: 1S -860.211838195 Ry :2S 002: 2S -108.345013949 Ry :2PP002: 2P* -96.701462630 Ry :2P 002: 2P -94.014191978 Ry :3S 002: 3S -13.102422394 Ry :3PP002: 3P* -9.191399350 Ry :3P 002: 3P -8.822362910 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 96.905 0.000 0.000 96.905 :1S 003: 1S -289.310643196 Ry :2S 003: 2S -29.514688900 Ry :2PP003: 2P* -23.843334217 Ry :2P 003: 2P -23.572298602 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777297524 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.978095 0.000000 14883.118959 14889.097054 :RTO002: 2 38.997675 0.000000 34991.542867 35030.540542 :RTO003: 3 61.133514 0.000000 6037.071958 6098.205472 :RTO004: 4 23.386885 0.000000 439.212996 462.599881 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8240099 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0590415 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7875462 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928180 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467606 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8289350 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0577666 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7881615 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929063 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466981 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009115 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005834 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000724 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000619 :DIS : CHARGE DISTANCE ( 0.0009115 for atom 1 spin 1) 0.0004073 :BIG check (qbig,qrms,qtot) 0.304D-03 0.384D-03 0.407D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95764 DISTAN 0.0002087 :CHARG: CLM CHARGE TOTAL 4.31734 DISTAN 0.0003291 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.363D+01 :INFO : Number of Memory Steps 8 Skipping 136 :INFO : Reduction 1.0416 Expected 0.3430 Next 0.2470 All 1.0228 :INFO : Bounds 0.311D-01 0.200D+00 0.405D+00 0.311D-01 :DIRM : MEMORY 8/8 RESCALE 3.632 RED 1.042 PRED 0.343 NEXT 0.247 :INFO : DMIXM and Projections 0.311D-01 0.247D+00 :DIRP : |BROYD|= 0.195D-02 |PRATT|= 0.868D-04 ANGLE= 51.9 DEGREES :DIRB : |BROYD|= 0.242D-02 |PRATT|= 0.437D-03 ANGLE= 76.3 DEGREES MSEC1 MIXING SCHEME WITH 0.031 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8289720 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0578062 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7880680 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929504 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466894 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.907630 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 173.980 0.000 0.000 173.980 partial forces :FOR003: 3.ATOM 2.572 0.000 0.000 -2.572 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 173.980 partial forces :FCA003: 3.ATOM 0.000 0.000 -2.572 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 173.980000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -2.572000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE620:620. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39242E+00 :EFG001: EFG = 0.98949 *10**21 V / m**2 V20 TOT/SRF= 0.85692 -0.02317 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49474 0.00000 0.00000 -0.49474 0.00000 0.00000 0.00000 -0.49474 0.00000 0.00000 -0.49474 0.00000 0.00000 0.00000 0.98949 0.00000 0.00000 0.98949 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17763E+00 :EFG002: EFG = -4.38839 *10**21 V / m**2 V20 TOT/SRF= -3.80046 -0.01390 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19419 0.00000 0.00000 2.19419 0.00000 0.00000 0.00000 2.19419 0.00000 0.00000 2.19419 0.00000 0.00000 0.00000 -4.38839 0.00000 0.00000 -4.38839 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10544E+00 :EFG003: EFG = -0.04014 *10**21 V / m**2 V20 TOT/SRF= -0.03476 -0.01077 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02007 0.00000 0.00000 0.02007 0.00000 0.00000 0.00000 0.02007 0.00000 0.00000 0.02007 0.00000 0.00000 0.00000 -0.04014 0.00000 0.00000 -0.04014 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51437E+00 :EFG004: EFG = 1.30621 *10**21 V / m**2 V20 TOT/SRF= 1.13121 -0.01529 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65310 0.00000 0.00000 -0.65310 0.00000 0.00000 0.00000 -0.65310 0.00000 0.00000 -0.65310 0.00000 0.00000 0.00000 1.30621 0.00000 0.00000 1.30621 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 792.784 0.000 0.000 792.784 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 99.709 0.000 0.000 -99.709 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4158967E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4158967E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3893887E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3893887E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312071E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312071E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105781E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105781E-01 :DEN : DENSITY INTEGRALS = -7306.492414 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51875 0.20497 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28752 -0.51875 -0.76877 v5,v5c,v5x -0.51985 0.20497 -0.72482 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14895 0.74866 -0.59971 v5,v5c,v5x 0.14895 0.74866 -0.59971 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4935 E(BOTTOM)= -3.531 E(TOP)= -3.456 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4916249 -3.4916249 -3.4852366 -3.4852366 -3.4823354 :EIG00006: -3.4809237 -2.5412982 -2.5385526 -2.1098719 -2.1097082 :EIG00011: -2.1089064 -2.1089060 -2.1085548 -2.1085548 -2.1084764 :EIG00016: -2.1084764 -2.1070914 -2.1070776 -1.3819885 -1.3256113 :EIG00021: -1.1456723 -1.1456723 -1.1416702 -1.1413602 -1.1413602 :EIG00026: -1.1166001 -0.4273168 -0.3423460 -0.0393501 -0.0393501 :EIG00031: -0.0338120 0.0032724 0.0698335 0.0698335 0.1102472 :EIG00036: 0.1565634 0.1953522 0.1953522 0.2378376 0.2825493 :EIG00041: 0.2825493 0.3496663 0.3757313 0.3980202 0.4218932 :EIG00046: 0.4218932 0.4440079 0.4998576 0.6150867 0.6150867 :EIG00051: 0.6699529 0.6775862 0.7191448 0.7198512 0.7794455 :EIG00056: 0.7976749 0.8168826 0.8669003 0.8669003 0.8748790 :EIG00061: 0.8779461 0.8779461 0.9235732 0.9290746 1.0158434 :EIG00066: 1.0246008 1.0246008 1.1678924 1.2417039 1.2549654 :EIG00071: 1.2549654 1.2789739 1.4459842 1.4484551 1.4512380 :EIG00076: 1.4512380 1.4624471 1.4624471 1.5028907 1.5632728 :EIG00081: 1.6045975 1.6794696 1.7254674 1.7284432 1.7284432 :EIG00086: 1.7945608 1.8117856 1.8117856 1.8269050 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180988 0.227046 2.00000000 :BAN00039: 39 0.206032 0.283855 2.00000000 :BAN00040: 40 0.227208 0.284741 2.00000000 :BAN00041: 41 0.261971 0.316421 2.00000000 :BAN00042: 42 0.284069 0.352206 2.00000000 :BAN00043: 43 0.287893 0.387427 2.00000000 :BAN00044: 44 0.290984 0.398027 2.00000000 :BAN00045: 45 0.346973 0.422381 1.91137384 :BAN00046: 46 0.346973 0.422381 1.87400114 :BAN00047: 47 0.376797 0.508623 0.11839982 :BAN00048: 48 0.376996 0.523012 0.09622519 :BAN00049: 49 0.468669 0.615087 0.00000000 :BAN00050: 50 0.468669 0.615087 0.00000000 :BAN00051: 51 0.659004 0.741028 0.00000000 :BAN00052: 52 0.675935 0.760219 0.00000000 :BAN00053: 53 0.716580 0.785621 0.00000000 Energy to separate low and high energystates: -0.11221 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89855 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059989 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3936 6.4424 6.1888 0.0280 2.1280 4.3144 0.0000 1.3084 1.2558 1.1944 2.4302 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0904 -0.3910 6.0631 -3.4469 0.0733 -0.3786 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3032 0.1663 0.3793 0.1993 6.1156 0.3301 0.0219 0.2466 :VZZ001: EFG INSIDE SPHERE 1 = 0.967499 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788473 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1708 1.591310.0138 0.0104 0.5472 1.0441 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0838 -0.3476 0.0107 -0.5223 9.9573 -2.1086 0.0003 -2.3608 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1770 1.5806 0.2033 0.0565 0.3119 0.0101 0.3280 :VZZ002: EFG INSIDE SPHERE 2 = -4.404054 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892793 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1837 0.0098 1.9025 3.8054 0.0000 0.0234 0.0320 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5350 5.6114 -1.1424 0.0056 -0.9328 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0961 0.0965 0.0798 0.1781 0.1355 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.031447 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346766 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2816 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1422 5.3196 0.0074 0.0096 0.1438 0.0019 0.1040 :VZZ004: EFG INSIDE SPHERE 4 = 1.323598 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.935176302 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4075482211 = 26.1921474543 sum_i Sigma_oo(i)*n(i)/2= 82.0335400266 *n/2= 82.0222904824 :EORB -0.678354659954 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.386133894 Ry :2S 001: 2S -59.311612562 Ry :2PP001: 2P* -51.013710541 Ry :2P 001: 2P -50.096297290 Ry :3S 001: 3S -5.979761216 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.713 0.000 0.000 -618.713 :1S 002: 1S -860.211938749 Ry :2S 002: 2S -108.345105298 Ry :2PP002: 2P* -96.701555438 Ry :2P 002: 2P -94.014284596 Ry :3S 002: 3S -13.102499076 Ry :3PP002: 3P* -9.191475919 Ry :3P 002: 3P -8.822439245 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.219 0.000 0.000 97.219 :1S 003: 1S -289.310657607 Ry :2S 003: 2S -29.514690155 Ry :2PP003: 2P* -23.843337053 Ry :2P 003: 2P -23.572301345 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777292700 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.978143 0.000000 14883.119475 14889.097618 :RTO002: 2 38.998645 0.000000 34991.542013 35030.540659 :RTO003: 3 61.133440 0.000000 6037.072253 6098.205694 :RTO004: 4 23.386825 0.000000 439.212954 462.599779 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8238884 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0590552 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7876135 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8927926 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467657 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8289720 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0578062 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7880680 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929504 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466894 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009047 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004468 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001361 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001042 :DIS : CHARGE DISTANCE ( 0.0009047 for atom 1 spin 1) 0.0003980 :BIG check (qbig,qrms,qtot) 0.302D-03 0.362D-03 0.398D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95587 DISTAN 0.0001675 :CHARG: CLM CHARGE TOTAL 4.31734 DISTAN 0.0003113 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.374D+01 :INFO : Number of Memory Steps 8 Skipping 137 :INFO : Reduction 0.8772 Expected 0.2470 Next 0.2619 All 0.9405 :INFO : Bounds 0.330D-01 0.200D+00 0.382D+00 0.330D-01 :DIRM : MEMORY 8/8 RESCALE 3.736 RED 0.877 PRED 0.247 NEXT 0.262 :INFO : DMIXM and Projections 0.330D-01 0.262D+00 :DIRP : |BROYD|= 0.363D-04 |PRATT|= 0.762D-04 ANGLE= 116.1 DEGREES :DIRB : |BROYD|= 0.868D-04 |PRATT|= 0.438D-03 ANGLE= 121.2 DEGREES MSEC1 MIXING SCHEME WITH 0.033 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8289739 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0578079 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7880658 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929514 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466880 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.907606 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.071 0.000 0.000 174.071 partial forces :FOR003: 3.ATOM 2.490 0.000 0.000 -2.490 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.071 partial forces :FCA003: 3.ATOM 0.000 0.000 -2.490 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.071000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -2.490000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE621:621. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39242E+00 :EFG001: EFG = 0.98957 *10**21 V / m**2 V20 TOT/SRF= 0.85699 -0.02318 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49479 0.00000 0.00000 -0.49479 0.00000 0.00000 0.00000 -0.49479 0.00000 0.00000 -0.49479 0.00000 0.00000 0.00000 0.98957 0.00000 0.00000 0.98957 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17763E+00 :EFG002: EFG = -4.38819 *10**21 V / m**2 V20 TOT/SRF= -3.80028 -0.01389 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19409 0.00000 0.00000 2.19409 0.00000 0.00000 0.00000 2.19409 0.00000 0.00000 2.19409 0.00000 0.00000 0.00000 -4.38819 0.00000 0.00000 -4.38819 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10544E+00 :EFG003: EFG = -0.04021 *10**21 V / m**2 V20 TOT/SRF= -0.03483 -0.01077 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02011 0.00000 0.00000 0.02011 0.00000 0.00000 0.00000 0.02011 0.00000 0.00000 0.02011 0.00000 0.00000 0.00000 -0.04021 0.00000 0.00000 -0.04021 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51436E+00 :EFG004: EFG = 1.30628 *10**21 V / m**2 V20 TOT/SRF= 1.13127 -0.01529 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65314 0.00000 0.00000 -0.65314 0.00000 0.00000 0.00000 -0.65314 0.00000 0.00000 -0.65314 0.00000 0.00000 0.00000 1.30628 0.00000 0.00000 1.30628 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 792.832 0.000 0.000 792.832 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 99.724 0.000 0.000 -99.724 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4158925E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4158925E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3893888E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3893888E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312059E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312059E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105785E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105785E-01 :DEN : DENSITY INTEGRALS = -7306.492263 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51875 0.20497 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28752 -0.51875 -0.76877 v5,v5c,v5x -0.51985 0.20497 -0.72482 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14895 0.74866 -0.59971 v5,v5c,v5x 0.14895 0.74866 -0.59971 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4935 E(BOTTOM)= -3.531 E(TOP)= -3.456 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4916258 -3.4916258 -3.4852374 -3.4852374 -3.4823351 :EIG00006: -3.4809234 -2.5412975 -2.5385518 -2.1098740 -2.1097103 :EIG00011: -2.1089085 -2.1089081 -2.1085571 -2.1085571 -2.1084787 :EIG00016: -2.1084787 -2.1070937 -2.1070799 -1.3819891 -1.3256120 :EIG00021: -1.1456716 -1.1456716 -1.1416695 -1.1413594 -1.1413594 :EIG00026: -1.1165996 -0.4273178 -0.3423468 -0.0393506 -0.0393506 :EIG00031: -0.0338127 0.0032719 0.0698329 0.0698329 0.1102466 :EIG00036: 0.1565624 0.1953518 0.1953518 0.2378365 0.2825487 :EIG00041: 0.2825487 0.3496666 0.3757315 0.3980192 0.4218929 :EIG00046: 0.4218929 0.4440069 0.4998572 0.6150865 0.6150865 :EIG00051: 0.6699526 0.6775868 0.7191443 0.7198518 0.7794460 :EIG00056: 0.7976753 0.8168831 0.8669006 0.8669006 0.8748792 :EIG00061: 0.8779465 0.8779465 0.9235728 0.9290745 1.0158438 :EIG00066: 1.0246003 1.0246003 1.1678922 1.2417036 1.2549649 :EIG00071: 1.2549649 1.2789735 1.4459838 1.4484549 1.4512379 :EIG00076: 1.4512379 1.4624468 1.4624468 1.5028913 1.5632724 :EIG00081: 1.6045975 1.6794703 1.7254674 1.7284432 1.7284432 :EIG00086: 1.7945608 1.8117851 1.8117851 1.8269050 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180987 0.227046 2.00000000 :BAN00039: 39 0.206031 0.283855 2.00000000 :BAN00040: 40 0.227208 0.284741 2.00000000 :BAN00041: 41 0.261970 0.316420 2.00000000 :BAN00042: 42 0.284068 0.352206 2.00000000 :BAN00043: 43 0.287893 0.387427 2.00000000 :BAN00044: 44 0.290983 0.398026 2.00000000 :BAN00045: 45 0.346972 0.422381 1.91137324 :BAN00046: 46 0.346972 0.422381 1.87400198 :BAN00047: 47 0.376797 0.508623 0.11839897 :BAN00048: 48 0.376996 0.523012 0.09622582 :BAN00049: 49 0.468669 0.615086 0.00000000 :BAN00050: 50 0.468669 0.615086 0.00000000 :BAN00051: 51 0.659004 0.741028 0.00000000 :BAN00052: 52 0.675935 0.760219 0.00000000 :BAN00053: 53 0.716579 0.785622 0.00000000 Energy to separate low and high energystates: -0.11221 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89855 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059989 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3936 6.4424 6.1888 0.0280 2.1280 4.3144 0.0000 1.3084 1.2558 1.1944 2.4302 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0904 -0.3910 6.0631 -3.4469 0.0733 -0.3786 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3032 0.1663 0.3793 0.1993 6.1156 0.3301 0.0219 0.2466 :VZZ001: EFG INSIDE SPHERE 1 = 0.967807 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788475 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1708 1.591310.0138 0.0104 0.5472 1.0441 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0838 -0.3476 0.0107 -0.5223 9.9573 -2.1086 0.0003 -2.3608 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1770 1.5806 0.2033 0.0565 0.3119 0.0101 0.3280 :VZZ002: EFG INSIDE SPHERE 2 = -4.404081 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892792 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1837 0.0098 1.9025 3.8054 0.0000 0.0234 0.0320 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5350 5.6114 -1.1424 0.0056 -0.9328 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0961 0.0965 0.0798 0.1781 0.1355 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.031461 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346767 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2816 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1422 5.3196 0.0074 0.0096 0.1438 0.0019 0.1040 :VZZ004: EFG INSIDE SPHERE 4 = 1.323596 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.935240780 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4075482211 = 26.1921474543 sum_i Sigma_oo(i)*n(i)/2= 82.0335400266 *n/2= 82.0222904824 :EORB -0.678354659954 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.386133318 Ry :2S 001: 2S -59.311612702 Ry :2PP001: 2P* -51.013710588 Ry :2P 001: 2P -50.096297345 Ry :3S 001: 3S -5.979761654 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.743 0.000 0.000 -618.743 :1S 002: 1S -860.211942042 Ry :2S 002: 2S -108.345108244 Ry :2PP002: 2P* -96.701558443 Ry :2P 002: 2P -94.014287593 Ry :3S 002: 3S -13.102501399 Ry :3PP002: 3P* -9.191478231 Ry :3P 002: 3P -8.822441544 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.236 0.000 0.000 97.236 :1S 003: 1S -289.310657130 Ry :2S 003: 2S -29.514689324 Ry :2PP003: 2P* -23.843336261 Ry :2P 003: 2P -23.572300551 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777293317 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.978144 0.000000 14883.119530 14889.097674 :RTO002: 2 38.998676 0.000000 34991.542027 35030.540704 :RTO003: 3 61.133435 0.000000 6037.072256 6098.205691 :RTO004: 4 23.386827 0.000000 439.212953 462.599781 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8238829 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0590559 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7876159 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8927916 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467666 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8289739 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0578079 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7880658 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929514 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466880 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009041 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004437 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001379 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001056 :DIS : CHARGE DISTANCE ( 0.0009041 for atom 1 spin 1) 0.0003978 :BIG check (qbig,qrms,qtot) 0.301D-03 0.361D-03 0.398D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95586 DISTAN 0.0001687 :CHARG: CLM CHARGE TOTAL 4.31734 DISTAN 0.0003122 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.385D+01 :INFO : Number of Memory Steps 8 Skipping 138 :INFO : Reduction 1.0050 Expected 0.2619 Next 0.2526 All 1.0029 :INFO : Bounds 0.329D-01 0.200D+00 0.396D+00 0.329D-01 :DIRM : MEMORY 8/8 RESCALE 3.850 RED 1.005 PRED 0.262 NEXT 0.253 :INFO : DMIXM and Projections 0.329D-01 0.253D+00 :DIRP : |BROYD|= 0.504D-03 |PRATT|= 0.789D-04 ANGLE= 107.8 DEGREES :DIRB : |BROYD|= 0.114D-02 |PRATT|= 0.438D-03 ANGLE= 119.5 DEGREES MSEC1 MIXING SCHEME WITH 0.033 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8289465 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0578282 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7880658 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929569 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466759 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.907605 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.089 0.000 0.000 174.089 partial forces :FOR003: 3.ATOM 2.488 0.000 0.000 -2.488 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.089 partial forces :FCA003: 3.ATOM 0.000 0.000 -2.488 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.089000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -2.488000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE622:622. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39238E+00 :EFG001: EFG = 0.99915 *10**21 V / m**2 V20 TOT/SRF= 0.86529 -0.02322 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49957 0.00000 0.00000 -0.49957 0.00000 0.00000 0.00000 -0.49957 0.00000 0.00000 -0.49957 0.00000 0.00000 0.00000 0.99915 0.00000 0.00000 0.99915 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17761E+00 :EFG002: EFG = -4.38894 *10**21 V / m**2 V20 TOT/SRF= -3.80094 -0.01392 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19447 0.00000 0.00000 2.19447 0.00000 0.00000 0.00000 2.19447 0.00000 0.00000 2.19447 0.00000 0.00000 0.00000 -4.38894 0.00000 0.00000 -4.38894 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10546E+00 :EFG003: EFG = -0.04257 *10**21 V / m**2 V20 TOT/SRF= -0.03687 -0.01076 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02129 0.00000 0.00000 0.02129 0.00000 0.00000 0.00000 0.02129 0.00000 0.00000 0.02129 0.00000 0.00000 0.00000 -0.04257 0.00000 0.00000 -0.04257 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51440E+00 :EFG004: EFG = 1.30728 *10**21 V / m**2 V20 TOT/SRF= 1.13214 -0.01528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65364 0.00000 0.00000 -0.65364 0.00000 0.00000 0.00000 -0.65364 0.00000 0.00000 -0.65364 0.00000 0.00000 0.00000 1.30728 0.00000 0.00000 1.30728 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 794.044 0.000 0.000 794.044 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.548 0.000 0.000 -100.548 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4158005E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4158005E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3893646E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3893646E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1311914E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1311914E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105737E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105737E-01 :DEN : DENSITY INTEGRALS = -7306.492674 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51878 0.20500 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28756 -0.51878 -0.76878 v5,v5c,v5x -0.51982 0.20500 -0.72482 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14895 0.74866 -0.59971 v5,v5c,v5x 0.14895 0.74866 -0.59971 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4935 E(BOTTOM)= -3.531 E(TOP)= -3.456 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4916461 -3.4916461 -3.4852577 -3.4852577 -3.4823594 :EIG00006: -3.4809477 -2.5412774 -2.5385319 -2.1098788 -2.1097151 :EIG00011: -2.1089134 -2.1089130 -2.1085610 -2.1085610 -2.1084826 :EIG00016: -2.1084826 -2.1070971 -2.1070833 -1.3819595 -1.3255812 :EIG00021: -1.1456511 -1.1456511 -1.1416511 -1.1413391 -1.1413391 :EIG00026: -1.1165796 -0.4273415 -0.3423635 -0.0393187 -0.0393187 :EIG00031: -0.0337885 0.0033010 0.0698640 0.0698640 0.1102331 :EIG00036: 0.1565437 0.1953271 0.1953271 0.2378103 0.2825239 :EIG00041: 0.2825239 0.3496442 0.3757179 0.3979966 0.4218697 :EIG00046: 0.4218697 0.4439844 0.4998555 0.6150736 0.6150736 :EIG00051: 0.6699443 0.6775970 0.7191287 0.7198609 0.7794668 :EIG00056: 0.7976896 0.8169018 0.8669101 0.8669101 0.8748911 :EIG00061: 0.8779583 0.8779583 0.9235823 0.9290607 1.0158417 :EIG00066: 1.0245948 1.0245948 1.1678972 1.2417035 1.2549627 :EIG00071: 1.2549627 1.2789845 1.4459662 1.4484374 1.4512259 :EIG00076: 1.4512259 1.4624520 1.4624520 1.5029004 1.5632633 :EIG00081: 1.6046051 1.6794836 1.7254577 1.7284388 1.7284388 :EIG00086: 1.7945933 1.8117816 1.8117816 1.8268844 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180964 0.227029 2.00000000 :BAN00039: 39 0.206008 0.283836 2.00000000 :BAN00040: 40 0.227182 0.284727 2.00000000 :BAN00041: 41 0.261945 0.316395 2.00000000 :BAN00042: 42 0.284041 0.352182 2.00000000 :BAN00043: 43 0.287866 0.387415 2.00000000 :BAN00044: 44 0.290968 0.398004 2.00000000 :BAN00045: 45 0.346950 0.422358 1.91138025 :BAN00046: 46 0.346950 0.422358 1.87402303 :BAN00047: 47 0.376772 0.508612 0.11838744 :BAN00048: 48 0.376970 0.523000 0.09620928 :BAN00049: 49 0.468648 0.615074 0.00000000 :BAN00050: 50 0.468648 0.615074 0.00000000 :BAN00051: 51 0.659017 0.741026 0.00000000 :BAN00052: 52 0.675946 0.760221 0.00000000 :BAN00053: 53 0.716563 0.785627 0.00000000 Energy to separate low and high energystates: -0.11218 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89853 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49482 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.060104 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3936 6.4424 6.1889 0.0280 2.1280 4.3144 0.0000 1.3084 1.2558 1.1944 2.4303 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0904 -0.3910 6.0631 -3.4470 0.0733 -0.3786 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3032 0.1663 0.3793 0.1993 6.1156 0.3301 0.0219 0.2465 :VZZ001: EFG INSIDE SPHERE 1 = 0.965754 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788463 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1708 1.591310.0138 0.0104 0.5472 1.0441 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0837 -0.3476 0.0107 -0.5223 9.9573 -2.1086 0.0003 -2.3608 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1770 1.5806 0.2033 0.0565 0.3119 0.0101 0.3280 :VZZ002: EFG INSIDE SPHERE 2 = -4.402337 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892771 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1837 0.0098 1.9025 3.8054 0.0000 0.0234 0.0320 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5350 5.6114 -1.1423 0.0056 -0.9328 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0961 0.0965 0.0798 0.1781 0.1355 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.031664 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346754 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2816 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1422 5.3196 0.0074 0.0096 0.1438 0.0019 0.1040 :VZZ004: EFG INSIDE SPHERE 4 = 1.324116 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.935378101 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4075482211 = 26.1921474543 sum_i Sigma_oo(i)*n(i)/2= 82.0335400266 *n/2= 82.0222904824 :EORB -0.678354659954 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.386128944 Ry :2S 001: 2S -59.311620161 Ry :2PP001: 2P* -51.013716362 Ry :2P 001: 2P -50.096303266 Ry :3S 001: 3S -5.979782619 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 619.381 0.000 0.000 -619.381 :1S 002: 1S -860.211925503 Ry :2S 002: 2S -108.345095648 Ry :2PP002: 2P* -96.701545004 Ry :2P 002: 2P -94.014274269 Ry :3S 002: 3S -13.102504551 Ry :3PP002: 3P* -9.191481532 Ry :3P 002: 3P -8.822445165 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.800 0.000 0.000 97.800 :1S 003: 1S -289.310643502 Ry :2S 003: 2S -29.514670068 Ry :2PP003: 2P* -23.843317647 Ry :2P 003: 2P -23.572281903 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777266666 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.978300 0.000000 14883.120545 14889.098845 :RTO002: 2 38.998887 0.000000 34991.541783 35030.540670 :RTO003: 3 61.133359 0.000000 6037.072297 6098.205656 :RTO004: 4 23.386841 0.000000 439.212961 462.599801 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8237438 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0591708 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7876036 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8927705 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467545 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8289465 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0578282 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7880658 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929569 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466759 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009655 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004469 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001612 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001007 :DIS : CHARGE DISTANCE ( 0.0009655 for atom 1 spin 1) 0.0004186 :BIG check (qbig,qrms,qtot) 0.322D-03 0.382D-03 0.419D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95594 DISTAN 0.0001832 :CHARG: CLM CHARGE TOTAL 4.31734 DISTAN 0.0003375 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.397D+01 :INFO : Number of Memory Steps 8 Skipping 139 :INFO : Reduction 1.0836 Expected 0.2526 Next 0.2357 All 1.0812 :INFO : Bounds 0.305D-01 0.200D+00 0.424D+00 0.305D-01 :DIRM : MEMORY 8/8 RESCALE 3.973 RED 1.084 PRED 0.253 NEXT 0.236 :INFO : DMIXM and Projections 0.305D-01 0.236D+00 :DIRP : |BROYD|= 0.289D-04 |PRATT|= 0.818D-04 ANGLE= 65.5 DEGREES :DIRB : |BROYD|= 0.854D-04 |PRATT|= 0.439D-03 ANGLE= 60.1 DEGREES MSEC1 MIXING SCHEME WITH 0.030 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8289452 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0578259 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7880681 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929565 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466769 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.907636 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.663 0.000 0.000 174.663 partial forces :FOR003: 3.ATOM 2.748 0.000 0.000 -2.748 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.663 partial forces :FCA003: 3.ATOM 0.000 0.000 -2.748 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.663000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -2.748000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE623:623. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39238E+00 :EFG001: EFG = 0.99905 *10**21 V / m**2 V20 TOT/SRF= 0.86520 -0.02321 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49952 0.00000 0.00000 -0.49952 0.00000 0.00000 0.00000 -0.49952 0.00000 0.00000 -0.49952 0.00000 0.00000 0.00000 0.99905 0.00000 0.00000 0.99905 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17761E+00 :EFG002: EFG = -4.38892 *10**21 V / m**2 V20 TOT/SRF= -3.80092 -0.01392 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19446 0.00000 0.00000 2.19446 0.00000 0.00000 0.00000 2.19446 0.00000 0.00000 2.19446 0.00000 0.00000 0.00000 -4.38892 0.00000 0.00000 -4.38892 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10546E+00 :EFG003: EFG = -0.04247 *10**21 V / m**2 V20 TOT/SRF= -0.03678 -0.01076 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02123 0.00000 0.00000 0.02123 0.00000 0.00000 0.00000 0.02123 0.00000 0.00000 0.02123 0.00000 0.00000 0.00000 -0.04247 0.00000 0.00000 -0.04247 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51440E+00 :EFG004: EFG = 1.30723 *10**21 V / m**2 V20 TOT/SRF= 1.13210 -0.01528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65362 0.00000 0.00000 -0.65362 0.00000 0.00000 0.00000 -0.65362 0.00000 0.00000 -0.65362 0.00000 0.00000 0.00000 1.30723 0.00000 0.00000 1.30723 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 794.005 0.000 0.000 794.005 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.515 0.000 0.000 -100.515 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4158036E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4158036E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3893665E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3893665E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1311921E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1311921E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105740E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105740E-01 :DEN : DENSITY INTEGRALS = -7306.492791 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51878 0.20500 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28756 -0.51878 -0.76878 v5,v5c,v5x -0.51982 0.20500 -0.72482 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14895 0.74866 -0.59971 v5,v5c,v5x 0.14895 0.74866 -0.59971 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4935 E(BOTTOM)= -3.531 E(TOP)= -3.456 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4916456 -3.4916456 -3.4852572 -3.4852572 -3.4823603 :EIG00006: -3.4809485 -2.5412782 -2.5385327 -2.1098766 -2.1097130 :EIG00011: -2.1089112 -2.1089108 -2.1085588 -2.1085588 -2.1084804 :EIG00016: -2.1084804 -2.1070949 -2.1070811 -1.3819597 -1.3255813 :EIG00021: -1.1456519 -1.1456519 -1.1416519 -1.1413398 -1.1413398 :EIG00026: -1.1165804 -0.4273406 -0.3423625 -0.0393190 -0.0393190 :EIG00031: -0.0337886 0.0033009 0.0698639 0.0698639 0.1102335 :EIG00036: 0.1565443 0.1953274 0.1953274 0.2378110 0.2825244 :EIG00041: 0.2825244 0.3496437 0.3757176 0.3979972 0.4218698 :EIG00046: 0.4218698 0.4439850 0.4998558 0.6150739 0.6150739 :EIG00051: 0.6699446 0.6775965 0.7191291 0.7198605 0.7794661 :EIG00056: 0.7976891 0.8169012 0.8669097 0.8669097 0.8748908 :EIG00061: 0.8779578 0.8779578 0.9235822 0.9290607 1.0158414 :EIG00066: 1.0245951 1.0245951 1.1678970 1.2417037 1.2549629 :EIG00071: 1.2549629 1.2789845 1.4459667 1.4484379 1.4512260 :EIG00076: 1.4512260 1.4624521 1.4624521 1.5028999 1.5632635 :EIG00081: 1.6046048 1.6794829 1.7254577 1.7284387 1.7284387 :EIG00086: 1.7945925 1.8117819 1.8117819 1.8268847 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180965 0.227029 2.00000000 :BAN00039: 39 0.206008 0.283836 2.00000000 :BAN00040: 40 0.227183 0.284727 2.00000000 :BAN00041: 41 0.261945 0.316395 2.00000000 :BAN00042: 42 0.284042 0.352182 2.00000000 :BAN00043: 43 0.287866 0.387414 2.00000000 :BAN00044: 44 0.290968 0.398004 2.00000000 :BAN00045: 45 0.346950 0.422358 1.91138090 :BAN00046: 46 0.346950 0.422358 1.87402267 :BAN00047: 47 0.376772 0.508612 0.11838800 :BAN00048: 48 0.376970 0.523000 0.09620844 :BAN00049: 49 0.468648 0.615074 0.00000000 :BAN00050: 50 0.468648 0.615074 0.00000000 :BAN00051: 51 0.659017 0.741026 0.00000000 :BAN00052: 52 0.675945 0.760221 0.00000000 :BAN00053: 53 0.716563 0.785627 0.00000000 Energy to separate low and high energystates: -0.11218 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89853 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49483 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.060108 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3936 6.4424 6.1889 0.0280 2.1280 4.3144 0.0000 1.3084 1.2558 1.1944 2.4303 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0904 -0.3910 6.0631 -3.4470 0.0733 -0.3786 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3032 0.1663 0.3793 0.1993 6.1156 0.3301 0.0219 0.2465 :VZZ001: EFG INSIDE SPHERE 1 = 0.965390 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788460 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1708 1.591310.0138 0.0104 0.5472 1.0441 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0837 -0.3476 0.0107 -0.5223 9.9573 -2.1086 0.0003 -2.3608 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1770 1.5806 0.2033 0.0565 0.3119 0.0101 0.3280 :VZZ002: EFG INSIDE SPHERE 2 = -4.402360 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892772 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1837 0.0098 1.9025 3.8054 0.0000 0.0234 0.0320 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5350 5.6114 -1.1423 0.0056 -0.9328 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0961 0.0965 0.0798 0.1781 0.1355 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.031649 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346754 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2816 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1422 5.3196 0.0074 0.0096 0.1438 0.0019 0.1040 :VZZ004: EFG INSIDE SPHERE 4 = 1.324106 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999993 :SUM : SUM OF EIGENVALUES = -107.935337651 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4075482211 = 26.1921474543 sum_i Sigma_oo(i)*n(i)/2= 82.0335400266 *n/2= 82.0222904824 :EORB -0.678354659954 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.386128547 Ry :2S 001: 2S -59.311619641 Ry :2PP001: 2P* -51.013715848 Ry :2P 001: 2P -50.096302752 Ry :3S 001: 3S -5.979782568 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 619.363 0.000 0.000 -619.363 :1S 002: 1S -860.211922788 Ry :2S 002: 2S -108.345093142 Ry :2PP002: 2P* -96.701542467 Ry :2P 002: 2P -94.014271737 Ry :3S 002: 3S -13.102502289 Ry :3PP002: 3P* -9.191479280 Ry :3P 002: 3P -8.822442921 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.775 0.000 0.000 97.775 :1S 003: 1S -289.310644595 Ry :2S 003: 2S -29.514671230 Ry :2PP003: 2P* -23.843318803 Ry :2P 003: 2P -23.572283059 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777266031 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.978303 0.000000 14883.120509 14889.098812 :RTO002: 2 38.998853 0.000000 34991.541767 35030.540620 :RTO003: 3 61.133365 0.000000 6037.072300 6098.205665 :RTO004: 4 23.386837 0.000000 439.212960 462.599797 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8237454 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0591742 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7876000 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8927713 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467539 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8289452 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0578259 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7880681 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929565 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466769 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009696 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004516 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001604 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001006 :DIS : CHARGE DISTANCE ( 0.0009696 for atom 1 spin 1) 0.0004205 :BIG check (qbig,qrms,qtot) 0.323D-03 0.384D-03 0.421D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95593 DISTAN 0.0001825 :CHARG: CLM CHARGE TOTAL 4.31734 DISTAN 0.0003372 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.427D+01 :INFO : Number of Memory Steps 8 Skipping 140 :INFO : Reduction 0.9976 Expected 0.2357 Next 0.3754 All 0.9991 :INFO : Bounds 0.305D-01 0.200D+00 0.266D+00 0.305D-01 :DIRM : MEMORY 8/8 RESCALE 4.268 RED 0.998 PRED 0.236 NEXT 0.375 :INFO : DMIXM and Projections 0.305D-01 0.375D+00 :DIRP : |BROYD|= 0.362D-02 |PRATT|= 0.876D-04 ANGLE= 48.0 DEGREES :DIRB : |BROYD|= 0.801D-02 |PRATT|= 0.440D-03 ANGLE= 45.9 DEGREES MSEC1 MIXING SCHEME WITH 0.030 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8289496 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0578438 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879755 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929041 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3468017 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.907636 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.642 0.000 0.000 174.642 partial forces :FOR003: 3.ATOM 2.740 0.000 0.000 -2.740 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.642 partial forces :FCA003: 3.ATOM 0.000 0.000 -2.740 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.642000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -2.740000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE624:624. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39252E+00 :EFG001: EFG = 0.93659 *10**21 V / m**2 V20 TOT/SRF= 0.81111 -0.02288 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.46830 0.00000 0.00000 -0.46830 0.00000 0.00000 0.00000 -0.46830 0.00000 0.00000 -0.46830 0.00000 0.00000 0.00000 0.93659 0.00000 0.00000 0.93659 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17762E+00 :EFG002: EFG = -4.40183 *10**21 V / m**2 V20 TOT/SRF= -3.81209 -0.01403 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20091 0.00000 0.00000 2.20091 0.00000 0.00000 0.00000 2.20091 0.00000 0.00000 2.20091 0.00000 0.00000 0.00000 -4.40183 0.00000 0.00000 -4.40183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10539E+00 :EFG003: EFG = -0.03041 *10**21 V / m**2 V20 TOT/SRF= -0.02633 -0.01077 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.01520 0.00000 0.00000 0.01520 0.00000 0.00000 0.00000 0.01520 0.00000 0.00000 0.01520 0.00000 0.00000 0.00000 -0.03041 0.00000 0.00000 -0.03041 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51436E+00 :EFG004: EFG = 1.29902 *10**21 V / m**2 V20 TOT/SRF= 1.12498 -0.01522 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.64951 0.00000 0.00000 -0.64951 0.00000 0.00000 0.00000 -0.64951 0.00000 0.00000 -0.64951 0.00000 0.00000 0.00000 1.29902 0.00000 0.00000 1.29902 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 789.972 0.000 0.000 789.972 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 99.304 0.000 0.000 -99.304 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4165655E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4165655E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3894778E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3894778E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312888E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312888E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105609E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105609E-01 :DEN : DENSITY INTEGRALS = -7306.492423 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51865 0.20504 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28740 -0.51865 -0.76875 v5,v5c,v5x -0.51980 0.20504 -0.72484 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14896 0.74867 -0.59971 v5,v5c,v5x 0.14896 0.74867 -0.59971 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4935 E(BOTTOM)= -3.531 E(TOP)= -3.456 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4915195 -3.4915195 -3.4851311 -3.4851311 -3.4821663 :EIG00006: -3.4807544 -2.5413364 -2.5385909 -2.1099373 -2.1097736 :EIG00011: -2.1089712 -2.1089708 -2.1086105 -2.1086105 -2.1085321 :EIG00016: -2.1085321 -2.1071452 -2.1071314 -1.3819861 -1.3256048 :EIG00021: -1.1457122 -1.1457122 -1.1417016 -1.1414003 -1.1414003 :EIG00026: -1.1166285 -0.4272926 -0.3423476 -0.0393500 -0.0393500 :EIG00031: -0.0338081 0.0032699 0.0698368 0.0698368 0.1102891 :EIG00036: 0.1566260 0.1954343 0.1954343 0.2379420 0.2826122 :EIG00041: 0.2826122 0.3497741 0.3758086 0.3981198 0.4219844 :EIG00046: 0.4219844 0.4441114 0.4998661 0.6151177 0.6151177 :EIG00051: 0.6699617 0.6775541 0.7191818 0.7197982 0.7794089 :EIG00056: 0.7976507 0.8168435 0.8668834 0.8668834 0.8748513 :EIG00061: 0.8779193 0.8779193 0.9235944 0.9291206 1.0158389 :EIG00066: 1.0246110 1.0246110 1.1678804 1.2416879 1.2549800 :EIG00071: 1.2549800 1.2789992 1.4460006 1.4484547 1.4512706 :EIG00076: 1.4512706 1.4624472 1.4624472 1.5028436 1.5633015 :EIG00081: 1.6045940 1.6794121 1.7254854 1.7284428 1.7284428 :EIG00086: 1.7945440 1.8117906 1.8117906 1.8269520 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181023 0.227058 2.00000000 :BAN00039: 39 0.206102 0.283942 2.00000000 :BAN00040: 40 0.227289 0.284808 2.00000000 :BAN00041: 41 0.262075 0.316531 2.00000000 :BAN00042: 42 0.284172 0.352324 2.00000000 :BAN00043: 43 0.287988 0.387495 2.00000000 :BAN00044: 44 0.291014 0.398127 2.00000000 :BAN00045: 45 0.347085 0.422472 1.91133623 :BAN00046: 46 0.347085 0.422472 1.87388148 :BAN00047: 47 0.376933 0.508667 0.11843963 :BAN00048: 48 0.377132 0.523056 0.09634266 :BAN00049: 49 0.468773 0.615118 0.00000000 :BAN00050: 50 0.468773 0.615118 0.00000000 :BAN00051: 51 0.658945 0.741039 0.00000000 :BAN00052: 52 0.675899 0.760218 0.00000000 :BAN00053: 53 0.716596 0.785619 0.00000000 Energy to separate low and high energystates: -0.11221 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89864 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49494 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059049 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4424 6.1879 0.0280 2.1280 4.3144 0.0000 1.3081 1.2558 1.1944 2.4295 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4468 0.0732 -0.3786 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3032 0.1664 0.3793 0.1993 6.1147 0.3302 0.0219 0.2466 :VZZ001: EFG INSIDE SPHERE 1 = 0.991093 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788768 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1708 1.591610.0138 0.0104 0.5473 1.0442 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0838 -0.3476 0.0107 -0.5226 9.9573 -2.1086 0.0003 -2.3610 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1770 1.5809 0.2033 0.0565 0.3121 0.0101 0.3281 :VZZ002: EFG INSIDE SPHERE 2 = -4.408595 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892884 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0235 0.0321 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5350 5.6114 -1.1424 0.0056 -0.9327 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0961 0.0965 0.0798 0.1782 0.1356 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.030493 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346767 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1423 5.3196 0.0074 0.0096 0.1438 0.0019 0.1041 :VZZ004: EFG INSIDE SPHERE 4 = 1.323062 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.933513280 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.4075482211 = 26.1921474543 sum_i Sigma_oo(i)*n(i)/2= 82.0335400266 *n/2= 82.0222904824 :EORB -0.678354659954 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.386130460 Ry :2S 001: 2S -59.311533133 Ry :2PP001: 2P* -51.013641340 Ry :2P 001: 2P -50.096227194 Ry :3S 001: 3S -5.979633551 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 617.181 0.000 0.000 -617.181 :1S 002: 1S -860.212029996 Ry :2S 002: 2S -108.345191689 Ry :2PP002: 2P* -96.701642686 Ry :2P 002: 2P -94.014371711 Ry :3S 002: 3S -13.102561333 Ry :3PP002: 3P* -9.191537763 Ry :3P 002: 3P -8.822500457 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 96.499 0.000 0.000 96.499 :1S 003: 1S -289.310637164 Ry :2S 003: 2S -29.514710208 Ry :2PP003: 2P* -23.843352405 Ry :2P 003: 2P -23.572316959 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777340564 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.977449 0.000000 14883.113029 14889.090478 :RTO002: 2 38.999323 0.000000 34991.542110 35030.541433 :RTO003: 3 61.133666 0.000000 6037.071817 6098.205483 :RTO004: 4 23.386874 0.000000 439.213040 462.599913 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8249937 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0581154 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879082 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928841 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467667 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8289496 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0578438 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879755 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929041 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3468017 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003487 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001591 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000376 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000411 :DIS : CHARGE DISTANCE ( 0.0003487 for atom 1 spin 1) 0.0001466 :BIG check (qbig,qrms,qtot) 0.116D-03 0.137D-03 0.147D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95632 DISTAN 0.0001546 :CHARG: CLM CHARGE TOTAL 4.31733 DISTAN 0.0001091 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.404D+01 :INFO : Number of Memory Steps 8 Skipping 141 :INFO : Reduction 0.6414 Expected 0.3754 Next 0.9225 All 0.3557 :INFO : Bounds 0.610D-01 0.200D+00 0.108D+00 0.610D-01 :DIRM : MEMORY 8/8 RESCALE 4.036 RED 0.641 PRED 0.375 NEXT 0.923 :INFO : DMIXM and Projections 0.610D-01 0.923D+00 :DIRP : |BROYD|= 0.351D-03 |PRATT|= 0.140D-03 ANGLE= 71.4 DEGREES :DIRB : |BROYD|= 0.876D-03 |PRATT|= 0.312D-03 ANGLE= 43.6 DEGREES MSEC1 MIXING SCHEME WITH 0.061 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8288943 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0578871 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879537 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928932 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3468189 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.907391 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 172.791 0.000 0.000 172.791 partial forces :FOR003: 3.ATOM 2.805 0.000 0.000 -2.805 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 172.791 partial forces :FCA003: 3.ATOM 0.000 0.000 -2.805 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 172.791000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -2.805000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE625:625. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39251E+00 :EFG001: EFG = 0.93232 *10**21 V / m**2 V20 TOT/SRF= 0.80742 -0.02285 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.46616 0.00000 0.00000 -0.46616 0.00000 0.00000 0.00000 -0.46616 0.00000 0.00000 -0.46616 0.00000 0.00000 0.00000 0.93232 0.00000 0.00000 0.93232 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17760E+00 :EFG002: EFG = -4.40545 *10**21 V / m**2 V20 TOT/SRF= -3.81524 -0.01411 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20273 0.00000 0.00000 2.20273 0.00000 0.00000 0.00000 2.20273 0.00000 0.00000 2.20273 0.00000 0.00000 0.00000 -4.40545 0.00000 0.00000 -4.40545 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10540E+00 :EFG003: EFG = -0.03093 *10**21 V / m**2 V20 TOT/SRF= -0.02679 -0.01077 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.01546 0.00000 0.00000 0.01546 0.00000 0.00000 0.00000 0.01546 0.00000 0.00000 0.01546 0.00000 0.00000 0.00000 -0.03093 0.00000 0.00000 -0.03093 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51440E+00 :EFG004: EFG = 1.29835 *10**21 V / m**2 V20 TOT/SRF= 1.12441 -0.01518 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.64918 0.00000 0.00000 -0.64918 0.00000 0.00000 0.00000 -0.64918 0.00000 0.00000 -0.64918 0.00000 0.00000 0.00000 1.29835 0.00000 0.00000 1.29835 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 790.761 0.000 0.000 790.761 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.248 0.000 0.000 -100.248 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4166271E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4166271E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3894987E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3894987E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312907E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312907E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105505E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105505E-01 :DEN : DENSITY INTEGRALS = -7306.492968 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51865 0.20509 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28741 -0.51865 -0.76875 v5,v5c,v5x -0.51976 0.20509 -0.72484 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14896 0.74867 -0.59971 v5,v5c,v5x 0.14896 0.74867 -0.59971 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4935 E(BOTTOM)= -3.531 E(TOP)= -3.456 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4915298 -3.4915298 -3.4851413 -3.4851413 -3.4821547 :EIG00006: -3.4807428 -2.5413337 -2.5385884 -2.1099412 -2.1097775 :EIG00011: -2.1089751 -2.1089747 -2.1086104 -2.1086104 -2.1085320 :EIG00016: -2.1085320 -2.1071438 -2.1071300 -1.3819543 -1.3255698 :EIG00021: -1.1457090 -1.1457090 -1.1416982 -1.1413975 -1.1413975 :EIG00026: -1.1166218 -0.4273079 -0.3423626 -0.0393158 -0.0393158 :EIG00031: -0.0337816 0.0032999 0.0698713 0.0698713 0.1102871 :EIG00036: 0.1566187 0.1954269 0.1954269 0.2379311 0.2826013 :EIG00041: 0.2826013 0.3497738 0.3758110 0.3981081 0.4219791 :EIG00046: 0.4219791 0.4440991 0.4998662 0.6151088 0.6151088 :EIG00051: 0.6699554 0.6775525 0.7191688 0.7197919 0.7794152 :EIG00056: 0.7976543 0.8168464 0.8668844 0.8668844 0.8748547 :EIG00061: 0.8779193 0.8779193 0.9236091 0.9291161 1.0158329 :EIG00066: 1.0246076 1.0246076 1.1678816 1.2416856 1.2549806 :EIG00071: 1.2549806 1.2790146 1.4459845 1.4484373 1.4512653 :EIG00076: 1.4512653 1.4624520 1.4624520 1.5028392 1.5633002 :EIG00081: 1.6046014 1.6794105 1.7254783 1.7284361 1.7284361 :EIG00086: 1.7945724 1.8117879 1.8117879 1.8269399 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181008 0.227042 2.00000000 :BAN00039: 39 0.206094 0.283941 2.00000000 :BAN00040: 40 0.227279 0.284807 2.00000000 :BAN00041: 41 0.262065 0.316524 2.00000000 :BAN00042: 42 0.284165 0.352324 2.00000000 :BAN00043: 43 0.287981 0.387497 2.00000000 :BAN00044: 44 0.291009 0.398115 2.00000000 :BAN00045: 45 0.347085 0.422467 1.91132502 :BAN00046: 46 0.347085 0.422467 1.87388232 :BAN00047: 47 0.376934 0.508663 0.11843820 :BAN00048: 48 0.377133 0.523052 0.09635445 :BAN00049: 49 0.468767 0.615109 0.00000000 :BAN00050: 50 0.468767 0.615109 0.00000000 :BAN00051: 51 0.658940 0.741034 0.00000000 :BAN00052: 52 0.675897 0.760215 0.00000000 :BAN00053: 53 0.716582 0.785620 0.00000000 Energy to separate low and high energystates: -0.11218 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89864 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49500 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.058437 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3936 6.4424 6.1872 0.0280 2.1281 4.3143 0.0000 1.3087 1.2586 1.1946 2.4253 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4468 0.0732 -0.3786 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3032 0.1664 0.3793 0.1996 6.1140 0.3304 0.0219 0.2467 :VZZ001: EFG INSIDE SPHERE 1 = 1.107165 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.789158 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1708 1.592010.0137 0.0103 0.5474 1.0446 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0838 -0.3476 0.0107 -0.5226 9.9573 -2.1086 0.0003 -2.3611 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1769 1.5813 0.2034 0.0565 0.3124 0.0101 0.3282 :VZZ002: EFG INSIDE SPHERE 2 = -4.390156 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.893005 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1839 0.0098 1.9025 3.8054 0.0000 0.0235 0.0321 0.0359 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5350 5.6114 -1.1424 0.0056 -0.9327 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0961 0.0965 0.0800 0.1783 0.1359 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.028430 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346780 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1425 5.3196 0.0074 0.0096 0.1440 0.0019 0.1043 :VZZ004: EFG INSIDE SPHERE 4 = 1.323234 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.930493945 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.383419524 = 26.1890517293 sum_i Sigma_oo(i)*n(i)/2= 82.0141502633 *n/2= 82.035169201 :EORB -0.683794650192 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.386158046 Ry :2S 001: 2S -59.311552284 Ry :2PP001: 2P* -51.013661805 Ry :2P 001: 2P -50.096247538 Ry :3S 001: 3S -5.979636687 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 617.631 0.000 0.000 -617.631 :1S 002: 1S -860.211995914 Ry :2S 002: 2S -108.345165047 Ry :2PP002: 2P* -96.701614426 Ry :2P 002: 2P -94.014343665 Ry :3S 002: 3S -13.102561089 Ry :3PP002: 3P* -9.191537766 Ry :3P 002: 3P -8.822500965 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.024 0.000 0.000 97.024 :1S 003: 1S -289.310633075 Ry :2S 003: 2S -29.514707716 Ry :2PP003: 2P* -23.843349722 Ry :2P 003: 2P -23.572314286 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777322778 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.978470 0.000000 14883.113103 14889.091573 :RTO002: 2 39.001538 0.000000 34991.541471 35030.543009 :RTO003: 3 61.133950 0.000000 6037.071795 6098.205745 :RTO004: 4 23.386950 0.000000 439.213068 462.600018 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8251702 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0575036 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7882979 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8930045 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467802 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8288943 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0578871 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879537 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928932 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3468189 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006365 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003171 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001017 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000811 :DIS : CHARGE DISTANCE ( 0.0006365 for atom 1 spin 1) 0.0002841 :BIG check (qbig,qrms,qtot) 0.212D-03 0.256D-03 0.284D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95654 DISTAN 0.0002363 :CHARG: CLM CHARGE TOTAL 4.31733 DISTAN 0.0002409 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.396D+01 :INFO : Number of Memory Steps 8 Skipping 142 :INFO : Reduction 1.8981 Expected 0.9225 Next 0.3147 All 2.0916 :INFO : Bounds 0.305D-01 0.200D+00 0.318D+00 0.305D-01 :DIRM : MEMORY 8/8 RESCALE 3.960 RED 1.898 PRED 0.923 NEXT 0.315 :INFO : DMIXM and Projections 0.305D-01 0.315D+00 :DIRP : |BROYD|= 0.892D-03 |PRATT|= 0.105D-03 ANGLE= 39.1 DEGREES :DIRB : |BROYD|= 0.164D-02 |PRATT|= 0.325D-03 ANGLE= 39.7 DEGREES MSEC1 MIXING SCHEME WITH 0.030 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8288601 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0578939 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879814 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928939 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3468007 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.910094 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 173.130 0.000 0.000 173.130 partial forces :FOR003: 3.ATOM 3.224 0.000 0.000 -3.224 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 173.130 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.224 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 173.130000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.224000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE626:626. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39247E+00 :EFG001: EFG = 0.95177 *10**21 V / m**2 V20 TOT/SRF= 0.82425 -0.02285 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.47588 0.00000 0.00000 -0.47588 0.00000 0.00000 0.00000 -0.47588 0.00000 0.00000 -0.47588 0.00000 0.00000 0.00000 0.95177 0.00000 0.00000 0.95177 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17759E+00 :EFG002: EFG = -4.40963 *10**21 V / m**2 V20 TOT/SRF= -3.81885 -0.01416 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20482 0.00000 0.00000 2.20482 0.00000 0.00000 0.00000 2.20482 0.00000 0.00000 2.20482 0.00000 0.00000 0.00000 -4.40963 0.00000 0.00000 -4.40963 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10542E+00 :EFG003: EFG = -0.03479 *10**21 V / m**2 V20 TOT/SRF= -0.03013 -0.01077 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.01739 0.00000 0.00000 0.01739 0.00000 0.00000 0.00000 0.01739 0.00000 0.00000 0.01739 0.00000 0.00000 0.00000 -0.03479 0.00000 0.00000 -0.03479 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51445E+00 :EFG004: EFG = 1.29990 *10**21 V / m**2 V20 TOT/SRF= 1.12575 -0.01516 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.64995 0.00000 0.00000 -0.64995 0.00000 0.00000 0.00000 -0.64995 0.00000 0.00000 -0.64995 0.00000 0.00000 0.00000 1.29990 0.00000 0.00000 1.29990 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 791.819 0.000 0.000 791.819 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.980 0.000 0.000 -100.980 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4164812E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4164812E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3894108E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3894108E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312831E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312831E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105343E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105343E-01 :DEN : DENSITY INTEGRALS = -7306.494999 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51868 0.20512 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28744 -0.51868 -0.76876 v5,v5c,v5x -0.51973 0.20512 -0.72485 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14897 0.74868 -0.59971 v5,v5c,v5x 0.14897 0.74868 -0.59971 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4935 E(BOTTOM)= -3.531 E(TOP)= -3.456 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4915361 -3.4915361 -3.4851476 -3.4851476 -3.4821878 :EIG00006: -3.4807759 -2.5413067 -2.5385616 -2.1099352 -2.1097715 :EIG00011: -2.1089689 -2.1089685 -2.1086026 -2.1086026 -2.1085241 :EIG00016: -2.1085241 -2.1071352 -2.1071214 -1.3819162 -1.3255305 :EIG00021: -1.1456818 -1.1456818 -1.1416731 -1.1413705 -1.1413705 :EIG00026: -1.1165951 -0.4273283 -0.3423744 -0.0392748 -0.0392748 :EIG00031: -0.0337494 0.0033371 0.0699111 0.0699111 0.1102780 :EIG00036: 0.1566087 0.1954017 0.1954017 0.2379163 0.2825772 :EIG00041: 0.2825772 0.3497453 0.3757952 0.3981000 0.4219559 :EIG00046: 0.4219559 0.4440918 0.4998706 0.6150985 0.6150985 :EIG00051: 0.6699492 0.6775681 0.7191588 0.7198053 0.7794430 :EIG00056: 0.7976745 0.8168716 0.8668996 0.8668996 0.8748737 :EIG00061: 0.8779368 0.8779368 0.9236234 0.9291012 1.0158296 :EIG00066: 1.0246071 1.0246071 1.1678956 1.2416941 1.2549838 :EIG00071: 1.2549838 1.2790292 1.4459699 1.4484196 1.4512544 :EIG00076: 1.4512544 1.4624625 1.4624625 1.5028557 1.5632939 :EIG00081: 1.6046139 1.6794305 1.7254676 1.7284336 1.7284336 :EIG00086: 1.7946164 1.8117902 1.8117902 1.8269116 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180986 0.227028 2.00000000 :BAN00039: 39 0.206070 0.283923 2.00000000 :BAN00040: 40 0.227257 0.284797 2.00000000 :BAN00041: 41 0.262049 0.316506 2.00000000 :BAN00042: 42 0.284141 0.352296 2.00000000 :BAN00043: 43 0.287954 0.387483 2.00000000 :BAN00044: 44 0.290999 0.398107 2.00000000 :BAN00045: 45 0.347063 0.422444 1.91135252 :BAN00046: 46 0.347063 0.422444 1.87390445 :BAN00047: 47 0.376908 0.508656 0.11843569 :BAN00048: 48 0.377107 0.523045 0.09632585 :BAN00049: 49 0.468753 0.615098 0.00000000 :BAN00050: 50 0.468753 0.615098 0.00000000 :BAN00051: 51 0.658958 0.741033 0.00000000 :BAN00052: 52 0.675913 0.760219 0.00000000 :BAN00053: 53 0.716565 0.785629 0.00000000 Energy to separate low and high energystates: -0.11214 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89862 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49499 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.058557 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3936 6.4424 6.1873 0.0280 2.1281 4.3143 0.0000 1.3088 1.2586 1.1945 2.4255 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0904 -0.3910 6.0631 -3.4468 0.0732 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3032 0.1664 0.3793 0.1995 6.1141 0.3304 0.0219 0.2467 :VZZ001: EFG INSIDE SPHERE 1 = 1.098234 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.789134 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1708 1.591910.0137 0.0103 0.5474 1.0446 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0838 -0.3476 0.0107 -0.5225 9.9573 -2.1086 0.0003 -2.3611 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1769 1.5812 0.2034 0.0565 0.3123 0.0101 0.3282 :VZZ002: EFG INSIDE SPHERE 2 = -4.387811 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892982 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1839 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5350 5.6114 -1.1424 0.0056 -0.9327 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0800 0.1783 0.1359 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.028687 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346768 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3412 0.0406 -1.1520 0.0117 -1.2816 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1425 5.3196 0.0075 0.0096 0.1440 0.0019 0.1043 :VZZ004: EFG INSIDE SPHERE 4 = 1.323880 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.929988411 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.383419524 = 26.1890517293 sum_i Sigma_oo(i)*n(i)/2= 82.0141502633 *n/2= 82.035169201 :EORB -0.683794650192 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.386136615 Ry :2S 001: 2S -59.311543133 Ry :2PP001: 2P* -51.013650774 Ry :2P 001: 2P -50.096236671 Ry :3S 001: 3S -5.979650487 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.002 0.000 0.000 -618.002 :1S 002: 1S -860.211969562 Ry :2S 002: 2S -108.345143055 Ry :2PP002: 2P* -96.701591629 Ry :2P 002: 2P -94.014320978 Ry :3S 002: 3S -13.102552629 Ry :3PP002: 3P* -9.191529420 Ry :3P 002: 3P -8.822492887 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.515 0.000 0.000 97.515 :1S 003: 1S -289.310608150 Ry :2S 003: 2S -29.514678566 Ry :2PP003: 2P* -23.843321030 Ry :2P 003: 2P -23.572285572 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777290794 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.978692 0.000000 14883.114063 14889.092755 :RTO002: 2 39.001578 0.000000 34991.541643 35030.543221 :RTO003: 3 61.133848 0.000000 6037.071776 6098.205625 :RTO004: 4 23.386977 0.000000 439.213080 462.600057 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8250490 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0576234 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7882739 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929817 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467678 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8288601 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0578939 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879814 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928939 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3468007 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005291 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002639 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000842 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000935 :DIS : CHARGE DISTANCE ( 0.0005291 for atom 1 spin 1) 0.0002427 :BIG check (qbig,qrms,qtot) 0.176D-03 0.214D-03 0.243D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95703 DISTAN 0.0001882 :CHARG: CLM CHARGE TOTAL 4.31734 DISTAN 0.0002052 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.390D+01 :INFO : Number of Memory Steps 8 Skipping 143 :INFO : Reduction 0.8248 Expected 0.3147 Next 0.3647 All 0.8465 :INFO : Bounds 0.360D-01 0.200D+00 0.274D+00 0.360D-01 :DIRM : MEMORY 8/8 RESCALE 3.904 RED 0.825 PRED 0.315 NEXT 0.365 :INFO : DMIXM and Projections 0.360D-01 0.365D+00 :DIRP : |BROYD|= 0.530D-03 |PRATT|= 0.976D-04 ANGLE= 42.2 DEGREES :DIRB : |BROYD|= 0.116D-02 |PRATT|= 0.325D-03 ANGLE= 38.9 DEGREES MSEC1 MIXING SCHEME WITH 0.036 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8288388 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0578978 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879988 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928997 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467843 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.910134 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 173.817 0.000 0.000 173.817 partial forces :FOR003: 3.ATOM 3.465 0.000 0.000 -3.465 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 173.817 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.465 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 173.817000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.465000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE627:627. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39243E+00 :EFG001: EFG = 0.96521 *10**21 V / m**2 V20 TOT/SRF= 0.83590 -0.02287 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48261 0.00000 0.00000 -0.48261 0.00000 0.00000 0.00000 -0.48261 0.00000 0.00000 -0.48261 0.00000 0.00000 0.00000 0.96521 0.00000 0.00000 0.96521 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17758E+00 :EFG002: EFG = -4.41071 *10**21 V / m**2 V20 TOT/SRF= -3.81979 -0.01417 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20536 0.00000 0.00000 2.20536 0.00000 0.00000 0.00000 2.20536 0.00000 0.00000 2.20536 0.00000 0.00000 0.00000 -4.41071 0.00000 0.00000 -4.41071 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10544E+00 :EFG003: EFG = -0.03708 *10**21 V / m**2 V20 TOT/SRF= -0.03211 -0.01077 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.01854 0.00000 0.00000 0.01854 0.00000 0.00000 0.00000 0.01854 0.00000 0.00000 0.01854 0.00000 0.00000 0.00000 -0.03708 0.00000 0.00000 -0.03708 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51447E+00 :EFG004: EFG = 1.30107 *10**21 V / m**2 V20 TOT/SRF= 1.12676 -0.01516 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65054 0.00000 0.00000 -0.65054 0.00000 0.00000 0.00000 -0.65054 0.00000 0.00000 -0.65054 0.00000 0.00000 0.00000 1.30107 0.00000 0.00000 1.30107 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 792.532 0.000 0.000 792.532 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 101.284 0.000 0.000 -101.284 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4163820E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4163820E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3893682E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3893682E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312750E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312750E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105286E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105286E-01 :DEN : DENSITY INTEGRALS = -7306.496420 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51869 0.20513 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28745 -0.51869 -0.76876 v5,v5c,v5x -0.51972 0.20513 -0.72485 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14897 0.74868 -0.59971 v5,v5c,v5x 0.14897 0.74868 -0.59971 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4935 E(BOTTOM)= -3.531 E(TOP)= -3.456 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4915305 -3.4915305 -3.4851418 -3.4851418 -3.4822042 :EIG00006: -3.4807923 -2.5412887 -2.5385436 -2.1099354 -2.1097718 :EIG00011: -2.1089690 -2.1089686 -2.1086027 -2.1086027 -2.1085242 :EIG00016: -2.1085242 -2.1071351 -2.1071213 -1.3818978 -1.3255122 :EIG00021: -1.1456636 -1.1456636 -1.1416566 -1.1413523 -1.1413523 :EIG00026: -1.1165784 -0.4273416 -0.3423816 -0.0392551 -0.0392551 :EIG00031: -0.0337341 0.0033554 0.0699299 0.0699299 0.1102716 :EIG00036: 0.1566042 0.1953886 0.1953886 0.2379126 0.2825641 :EIG00041: 0.2825641 0.3497321 0.3757886 0.3981030 0.4219449 :EIG00046: 0.4219449 0.4440957 0.4998730 0.6150953 0.6150953 :EIG00051: 0.6699450 0.6775797 0.7191565 0.7198157 0.7794606 :EIG00056: 0.7976875 0.8168882 0.8669094 0.8669094 0.8748852 :EIG00061: 0.8779485 0.8779485 0.9236292 0.9290927 1.0158292 :EIG00066: 1.0246064 1.0246064 1.1679041 1.2416989 1.2549846 :EIG00071: 1.2549846 1.2790354 1.4459634 1.4484099 1.4512480 :EIG00076: 1.4512480 1.4624679 1.4624679 1.5028677 1.5632888 :EIG00081: 1.6046196 1.6794443 1.7254617 1.7284329 1.7284329 :EIG00086: 1.7946391 1.8117911 1.8117911 1.8268959 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180974 0.227021 2.00000000 :BAN00039: 39 0.206058 0.283914 2.00000000 :BAN00040: 40 0.227246 0.284792 2.00000000 :BAN00041: 41 0.262044 0.316500 2.00000000 :BAN00042: 42 0.284130 0.352283 2.00000000 :BAN00043: 43 0.287938 0.387478 2.00000000 :BAN00044: 44 0.290991 0.398110 2.00000000 :BAN00045: 45 0.347053 0.422432 1.91136805 :BAN00046: 46 0.347053 0.422432 1.87390499 :BAN00047: 47 0.376896 0.508654 0.11842362 :BAN00048: 48 0.377095 0.523043 0.09630334 :BAN00049: 49 0.468749 0.615095 0.00000000 :BAN00050: 50 0.468749 0.615095 0.00000000 :BAN00051: 51 0.658972 0.741035 0.00000000 :BAN00052: 52 0.675925 0.760222 0.00000000 :BAN00053: 53 0.716555 0.785635 0.00000000 Energy to separate low and high energystates: -0.11212 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89861 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49498 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.058597 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3936 6.4425 6.1874 0.0280 2.1281 4.3143 0.0000 1.3088 1.2585 1.1944 2.4256 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0904 -0.3910 6.0631 -3.4468 0.0732 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3032 0.1664 0.3793 0.1995 6.1141 0.3304 0.0219 0.2467 :VZZ001: EFG INSIDE SPHERE 1 = 1.091012 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.789131 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591910.0138 0.0103 0.5474 1.0446 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0838 -0.3476 0.0107 -0.5225 9.9573 -2.1086 0.0003 -2.3611 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0871 0.1769 1.5812 0.2033 0.0565 0.3123 0.0101 0.3282 :VZZ002: EFG INSIDE SPHERE 2 = -4.386865 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892967 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5350 5.6114 -1.1424 0.0056 -0.9328 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0800 0.1783 0.1359 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.028848 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346764 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3412 0.0406 -1.1520 0.0117 -1.2816 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1425 5.3196 0.0075 0.0096 0.1440 0.0019 0.1043 :VZZ004: EFG INSIDE SPHERE 4 = 1.324157 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.929672796 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.383419524 = 26.1890517293 sum_i Sigma_oo(i)*n(i)/2= 82.0141502633 *n/2= 82.035169201 :EORB -0.683794650192 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.386097995 Ry :2S 001: 2S -59.311516786 Ry :2PP001: 2P* -51.013622473 Ry :2P 001: 2P -50.096208545 Ry :3S 001: 3S -5.979650679 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.294 0.000 0.000 -618.294 :1S 002: 1S -860.211966022 Ry :2S 002: 2S -108.345140274 Ry :2PP002: 2P* -96.701588748 Ry :2P 002: 2P -94.014318113 Ry :3S 002: 3S -13.102552379 Ry :3PP002: 3P* -9.191529190 Ry :3P 002: 3P -8.822492716 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.750 0.000 0.000 97.750 :1S 003: 1S -289.310593509 Ry :2S 003: 2S -29.514659711 Ry :2PP003: 2P* -23.843302645 Ry :2P 003: 2P -23.572267164 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777271802 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.978854 0.000000 14883.114628 14889.093482 :RTO002: 2 39.001632 0.000000 34991.541845 35030.543477 :RTO003: 3 61.133775 0.000000 6037.071790 6098.205565 :RTO004: 4 23.386989 0.000000 439.213079 462.600068 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8250113 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0576631 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7882713 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929671 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467641 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8288388 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0578978 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879988 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928997 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467843 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004313 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002416 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000689 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000915 :DIS : CHARGE DISTANCE ( 0.0004313 for atom 1 spin 1) 0.0002083 :BIG check (qbig,qrms,qtot) 0.144D-03 0.179D-03 0.208D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95721 DISTAN 0.0001601 :CHARG: CLM CHARGE TOTAL 4.31734 DISTAN 0.0001765 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.382D+01 :INFO : Number of Memory Steps 8 Skipping 144 :INFO : Reduction 0.8553 Expected 0.3647 Next 0.4224 All 0.8593 :INFO : Bounds 0.419D-01 0.200D+00 0.237D+00 0.419D-01 :DIRM : MEMORY 8/8 RESCALE 3.820 RED 0.855 PRED 0.365 NEXT 0.422 :INFO : DMIXM and Projections 0.419D-01 0.422D+00 :DIRP : |BROYD|= 0.110D-03 |PRATT|= 0.945D-04 ANGLE= 48.6 DEGREES :DIRB : |BROYD|= 0.254D-03 |PRATT|= 0.324D-03 ANGLE= 38.3 DEGREES MSEC1 MIXING SCHEME WITH 0.042 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8288391 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0578920 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7880072 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929023 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467789 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.910149 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.238 0.000 0.000 174.238 partial forces :FOR003: 3.ATOM 3.534 0.000 0.000 -3.534 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.238 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.534 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.238000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.534000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE628:628. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39243E+00 :EFG001: EFG = 0.96823 *10**21 V / m**2 V20 TOT/SRF= 0.83851 -0.02288 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48412 0.00000 0.00000 -0.48412 0.00000 0.00000 0.00000 -0.48412 0.00000 0.00000 -0.48412 0.00000 0.00000 0.00000 0.96823 0.00000 0.00000 0.96823 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17759E+00 :EFG002: EFG = -4.41022 *10**21 V / m**2 V20 TOT/SRF= -3.81936 -0.01416 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20511 0.00000 0.00000 2.20511 0.00000 0.00000 0.00000 2.20511 0.00000 0.00000 2.20511 0.00000 0.00000 0.00000 -4.41022 0.00000 0.00000 -4.41022 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10544E+00 :EFG003: EFG = -0.03742 *10**21 V / m**2 V20 TOT/SRF= -0.03241 -0.01077 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.01871 0.00000 0.00000 0.01871 0.00000 0.00000 0.00000 0.01871 0.00000 0.00000 0.01871 0.00000 0.00000 0.00000 -0.03742 0.00000 0.00000 -0.03742 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51447E+00 :EFG004: EFG = 1.30140 *10**21 V / m**2 V20 TOT/SRF= 1.12705 -0.01517 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65070 0.00000 0.00000 -0.65070 0.00000 0.00000 0.00000 -0.65070 0.00000 0.00000 -0.65070 0.00000 0.00000 0.00000 1.30140 0.00000 0.00000 1.30140 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 792.590 0.000 0.000 792.590 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 101.115 0.000 0.000 -101.115 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4163609E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4163609E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3893667E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3893667E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312742E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312742E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105293E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105293E-01 :DEN : DENSITY INTEGRALS = -7306.496701 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51870 0.20512 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28746 -0.51870 -0.76876 v5,v5c,v5x -0.51973 0.20512 -0.72485 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14897 0.74868 -0.59971 v5,v5c,v5x 0.14897 0.74868 -0.59971 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4935 E(BOTTOM)= -3.531 E(TOP)= -3.456 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4915272 -3.4915272 -3.4851384 -3.4851384 -3.4822082 :EIG00006: -3.4807962 -2.5412864 -2.5385413 -2.1099333 -2.1097696 :EIG00011: -2.1089669 -2.1089665 -2.1086012 -2.1086012 -2.1085228 :EIG00016: -2.1085228 -2.1071338 -2.1071201 -1.3818996 -1.3255143 :EIG00021: -1.1456613 -1.1456613 -1.1416547 -1.1413499 -1.1413499 :EIG00026: -1.1165769 -0.4273411 -0.3423799 -0.0392571 -0.0392571 :EIG00031: -0.0337354 0.0033540 0.0699278 0.0699278 0.1102711 :EIG00036: 0.1566048 0.1953880 0.1953880 0.2379139 0.2825640 :EIG00041: 0.2825640 0.3497303 0.3757876 0.3981060 0.4219443 :EIG00046: 0.4219443 0.4440989 0.4998739 0.6150970 0.6150970 :EIG00051: 0.6699455 0.6775822 0.7191585 0.7198189 0.7794625 :EIG00056: 0.7976890 0.8168906 0.8669108 0.8669108 0.8748869 :EIG00061: 0.8779504 0.8779504 0.9236275 0.9290919 1.0158302 :EIG00066: 1.0246071 1.0246071 1.1679054 1.2417006 1.2549847 :EIG00071: 1.2549847 1.2790338 1.4459652 1.4484114 1.4512477 :EIG00076: 1.4512477 1.4624683 1.4624683 1.5028706 1.5632880 :EIG00081: 1.6046190 1.6794472 1.7254618 1.7284340 1.7284340 :EIG00086: 1.7946378 1.8117919 1.8117919 1.8268954 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180975 0.227023 2.00000000 :BAN00039: 39 0.206058 0.283913 2.00000000 :BAN00040: 40 0.227246 0.284792 2.00000000 :BAN00041: 41 0.262045 0.316500 2.00000000 :BAN00042: 42 0.284129 0.352281 2.00000000 :BAN00043: 43 0.287936 0.387477 2.00000000 :BAN00044: 44 0.290991 0.398113 2.00000000 :BAN00045: 45 0.347052 0.422432 1.91137341 :BAN00046: 46 0.347052 0.422432 1.87390629 :BAN00047: 47 0.376895 0.508655 0.11842210 :BAN00048: 48 0.377094 0.523045 0.09629820 :BAN00049: 49 0.468750 0.615097 0.00000000 :BAN00050: 50 0.468750 0.615097 0.00000000 :BAN00051: 51 0.658975 0.741036 0.00000000 :BAN00052: 52 0.675928 0.760223 0.00000000 :BAN00053: 53 0.716556 0.785636 0.00000000 Energy to separate low and high energystates: -0.11212 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89861 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49498 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.058612 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3936 6.4425 6.1874 0.0280 2.1281 4.3144 0.0000 1.3088 1.2585 1.1944 2.4256 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0904 -0.3910 6.0631 -3.4468 0.0732 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3032 0.1664 0.3793 0.1995 6.1141 0.3304 0.0219 0.2467 :VZZ001: EFG INSIDE SPHERE 1 = 1.088711 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.789124 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1708 1.591910.0138 0.0103 0.5474 1.0446 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0838 -0.3476 0.0107 -0.5225 9.9573 -2.1086 0.0003 -2.3610 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0871 0.1769 1.5812 0.2033 0.0565 0.3123 0.0101 0.3282 :VZZ002: EFG INSIDE SPHERE 2 = -4.386931 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892965 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5350 5.6114 -1.1424 0.0056 -0.9328 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0800 0.1783 0.1359 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.028858 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346765 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3412 0.0406 -1.1520 0.0117 -1.2816 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1425 5.3196 0.0075 0.0096 0.1440 0.0019 0.1043 :VZZ004: EFG INSIDE SPHERE 4 = 1.324112 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.929615998 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.383419524 = 26.1890517293 sum_i Sigma_oo(i)*n(i)/2= 82.0141502633 *n/2= 82.035169201 :EORB -0.683794650192 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.386085603 Ry :2S 001: 2S -59.311507687 Ry :2PP001: 2P* -51.013612833 Ry :2P 001: 2P -50.096198954 Ry :3S 001: 3S -5.979649371 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.310 0.000 0.000 -618.310 :1S 002: 1S -860.211969347 Ry :2S 002: 2S -108.345142560 Ry :2PP002: 2P* -96.701591278 Ry :2P 002: 2P -94.014320611 Ry :3S 002: 3S -13.102550825 Ry :3PP002: 3P* -9.191527608 Ry :3P 002: 3P -8.822491065 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.660 0.000 0.000 97.660 :1S 003: 1S -289.310593176 Ry :2S 003: 2S -29.514657854 Ry :2PP003: 2P* -23.843300960 Ry :2P 003: 2P -23.572265469 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777268823 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.978896 0.000000 14883.114717 14889.093613 :RTO002: 2 39.001583 0.000000 34991.541997 35030.543579 :RTO003: 3 61.133762 0.000000 6037.071806 6098.205568 :RTO004: 4 23.386981 0.000000 439.213070 462.600051 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8249982 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0576780 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7882644 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929644 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467653 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8288391 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0578920 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7880072 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929023 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467789 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004062 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002260 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000641 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000814 :DIS : CHARGE DISTANCE ( 0.0004062 for atom 1 spin 1) 0.0001945 :BIG check (qbig,qrms,qtot) 0.135D-03 0.168D-03 0.194D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95720 DISTAN 0.0001539 :CHARG: CLM CHARGE TOTAL 4.31734 DISTAN 0.0001696 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.375D+01 :INFO : Number of Memory Steps 8 Skipping 145 :INFO : Reduction 0.9611 Expected 0.4224 Next 0.4214 All 0.9609 :INFO : Bounds 0.436D-01 0.200D+00 0.237D+00 0.436D-01 :DIRM : MEMORY 8/8 RESCALE 3.748 RED 0.961 PRED 0.422 NEXT 0.421 :INFO : DMIXM and Projections 0.436D-01 0.421D+00 :DIRP : |BROYD|= 0.139D-03 |PRATT|= 0.928D-04 ANGLE= 53.3 DEGREES :DIRB : |BROYD|= 0.378D-03 |PRATT|= 0.324D-03 ANGLE= 69.2 DEGREES MSEC1 MIXING SCHEME WITH 0.044 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8288295 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0578892 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7880158 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929066 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467736 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.910152 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.280 0.000 0.000 174.280 partial forces :FOR003: 3.ATOM 3.455 0.000 0.000 -3.455 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.280 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.455 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.280000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.455000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE629:629. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39241E+00 :EFG001: EFG = 0.97142 *10**21 V / m**2 V20 TOT/SRF= 0.84128 -0.02290 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48571 0.00000 0.00000 -0.48571 0.00000 0.00000 0.00000 -0.48571 0.00000 0.00000 -0.48571 0.00000 0.00000 0.00000 0.97142 0.00000 0.00000 0.97142 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17758E+00 :EFG002: EFG = -4.41023 *10**21 V / m**2 V20 TOT/SRF= -3.81937 -0.01415 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20511 0.00000 0.00000 2.20511 0.00000 0.00000 0.00000 2.20511 0.00000 0.00000 2.20511 0.00000 0.00000 0.00000 -4.41023 0.00000 0.00000 -4.41023 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10545E+00 :EFG003: EFG = -0.03804 *10**21 V / m**2 V20 TOT/SRF= -0.03294 -0.01076 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.01902 0.00000 0.00000 0.01902 0.00000 0.00000 0.00000 0.01902 0.00000 0.00000 0.01902 0.00000 0.00000 0.00000 -0.03804 0.00000 0.00000 -0.03804 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51447E+00 :EFG004: EFG = 1.30182 *10**21 V / m**2 V20 TOT/SRF= 1.12741 -0.01518 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65091 0.00000 0.00000 -0.65091 0.00000 0.00000 0.00000 -0.65091 0.00000 0.00000 -0.65091 0.00000 0.00000 0.00000 1.30182 0.00000 0.00000 1.30182 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 793.045 0.000 0.000 793.045 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.922 0.000 0.000 -100.922 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4163544E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4163544E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3893809E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3893809E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312756E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312756E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105288E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105288E-01 :DEN : DENSITY INTEGRALS = -7306.496992 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51872 0.20512 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28747 -0.51872 -0.76876 v5,v5c,v5x -0.51973 0.20512 -0.72485 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14897 0.74868 -0.59971 v5,v5c,v5x 0.14897 0.74868 -0.59971 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4935 E(BOTTOM)= -3.531 E(TOP)= -3.456 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4915276 -3.4915276 -3.4851388 -3.4851388 -3.4822136 :EIG00006: -3.4808016 -2.5412777 -2.5385326 -2.1099361 -2.1097724 :EIG00011: -2.1089697 -2.1089692 -2.1086046 -2.1086046 -2.1085262 :EIG00016: -2.1085262 -2.1071374 -2.1071236 -1.3818917 -1.3255065 :EIG00021: -1.1456525 -1.1456525 -1.1416469 -1.1413411 -1.1413411 :EIG00026: -1.1165692 -0.4273476 -0.3423826 -0.0392496 -0.0392496 :EIG00031: -0.0337291 0.0033622 0.0699356 0.0699356 0.1102670 :EIG00036: 0.1566001 0.1953823 0.1953823 0.2379081 0.2825582 :EIG00041: 0.2825582 0.3497249 0.3757851 0.3981034 0.4219395 :EIG00046: 0.4219395 0.4440967 0.4998750 0.6150973 0.6150973 :EIG00051: 0.6699440 0.6775881 0.7191568 0.7198251 0.7794708 :EIG00056: 0.7976953 0.8168990 0.8669150 0.8669150 0.8748926 :EIG00061: 0.8779564 0.8779564 0.9236284 0.9290882 1.0158316 :EIG00066: 1.0246067 1.0246067 1.1679068 1.2417016 1.2549845 :EIG00071: 1.2549845 1.2790362 1.4459628 1.4484085 1.4512447 :EIG00076: 1.4512447 1.4624708 1.4624708 1.5028750 1.5632838 :EIG00081: 1.6046191 1.6794528 1.7254598 1.7284348 1.7284348 :EIG00086: 1.7946440 1.8117918 1.8117918 1.8268924 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180969 0.227021 2.00000000 :BAN00039: 39 0.206053 0.283910 2.00000000 :BAN00040: 40 0.227240 0.284790 2.00000000 :BAN00041: 41 0.262039 0.316495 2.00000000 :BAN00042: 42 0.284122 0.352275 2.00000000 :BAN00043: 43 0.287928 0.387475 2.00000000 :BAN00044: 44 0.290986 0.398111 2.00000000 :BAN00045: 45 0.347047 0.422427 1.91137895 :BAN00046: 46 0.347047 0.422427 1.87391295 :BAN00047: 47 0.376890 0.508654 0.11841561 :BAN00048: 48 0.377088 0.523043 0.09629249 :BAN00049: 49 0.468747 0.615097 0.00000000 :BAN00050: 50 0.468747 0.615097 0.00000000 :BAN00051: 51 0.658982 0.741038 0.00000000 :BAN00052: 52 0.675934 0.760226 0.00000000 :BAN00053: 53 0.716553 0.785639 0.00000000 Energy to separate low and high energystates: -0.11211 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89861 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49498 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.058644 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3936 6.4425 6.1874 0.0280 2.1281 4.3144 0.0000 1.3088 1.2585 1.1944 2.4257 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0904 -0.3910 6.0631 -3.4468 0.0732 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3032 0.1664 0.3793 0.1995 6.1141 0.3303 0.0219 0.2467 :VZZ001: EFG INSIDE SPHERE 1 = 1.087028 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.789119 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591910.0138 0.0103 0.5474 1.0446 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0838 -0.3476 0.0107 -0.5224 9.9573 -2.1086 0.0003 -2.3610 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0871 0.1769 1.5812 0.2033 0.0565 0.3123 0.0101 0.3282 :VZZ002: EFG INSIDE SPHERE 2 = -4.386779 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892957 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5350 5.6114 -1.1423 0.0056 -0.9328 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0800 0.1783 0.1359 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.028842 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346761 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3412 0.0406 -1.1520 0.0117 -1.2816 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1425 5.3196 0.0075 0.0096 0.1440 0.0019 0.1043 :VZZ004: EFG INSIDE SPHERE 4 = 1.324161 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.929576486 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.383419524 = 26.1890517293 sum_i Sigma_oo(i)*n(i)/2= 82.0141502633 *n/2= 82.035169201 :EORB -0.683794650192 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.386069843 Ry :2S 001: 2S -59.311495748 Ry :2PP001: 2P* -51.013600186 Ry :2P 001: 2P -50.096186372 Ry :3S 001: 3S -5.979650613 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.542 0.000 0.000 -618.542 :1S 002: 1S -860.211978433 Ry :2S 002: 2S -108.345150357 Ry :2PP002: 2P* -96.701599375 Ry :2P 002: 2P -94.014328669 Ry :3S 002: 3S -13.102554139 Ry :3PP002: 3P* -9.191530890 Ry :3P 002: 3P -8.822494268 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.549 0.000 0.000 97.549 :1S 003: 1S -289.310588557 Ry :2S 003: 2S -29.514650337 Ry :2PP003: 2P* -23.843293761 Ry :2P 003: 2P -23.572258251 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777252037 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.978992 0.000000 14883.114810 14889.093802 :RTO002: 2 39.001611 0.000000 34991.542233 35030.543844 :RTO003: 3 61.133730 0.000000 6037.071840 6098.205570 :RTO004: 4 23.386955 0.000000 439.213056 462.600011 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8249684 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0577104 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7882589 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929571 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467606 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8288295 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0578892 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7880158 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929066 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467736 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003522 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002115 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000555 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000674 :DIS : CHARGE DISTANCE ( 0.0003522 for atom 1 spin 1) 0.0001717 :BIG check (qbig,qrms,qtot) 0.117D-03 0.149D-03 0.172D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95720 DISTAN 0.0001462 :CHARG: CLM CHARGE TOTAL 4.31734 DISTAN 0.0001641 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.366D+01 :INFO : Number of Memory Steps 8 Skipping 146 :INFO : Reduction 0.9589 Expected 0.4214 Next 0.3878 All 0.9662 :INFO : Bounds 0.452D-01 0.200D+00 0.258D+00 0.452D-01 :DIRM : MEMORY 8/8 RESCALE 3.660 RED 0.959 PRED 0.421 NEXT 0.388 :INFO : DMIXM and Projections 0.452D-01 0.388D+00 :DIRP : |BROYD|= 0.349D-03 |PRATT|= 0.891D-04 ANGLE= 84.2 DEGREES :DIRB : |BROYD|= 0.121D-02 |PRATT|= 0.323D-03 ANGLE= 112.3 DEGREES MSEC1 MIXING SCHEME WITH 0.045 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8287880 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0579280 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879900 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929139 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467741 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.910161 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.503 0.000 0.000 174.503 partial forces :FOR003: 3.ATOM 3.373 0.000 0.000 -3.373 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.503 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.373 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.503000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.373000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE630:630. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39237E+00 :EFG001: EFG = 0.96708 *10**21 V / m**2 V20 TOT/SRF= 0.83751 -0.02296 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48354 0.00000 0.00000 -0.48354 0.00000 0.00000 0.00000 -0.48354 0.00000 0.00000 -0.48354 0.00000 0.00000 0.00000 0.96708 0.00000 0.00000 0.96708 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17756E+00 :EFG002: EFG = -4.41068 *10**21 V / m**2 V20 TOT/SRF= -3.81976 -0.01416 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20534 0.00000 0.00000 2.20534 0.00000 0.00000 0.00000 2.20534 0.00000 0.00000 2.20534 0.00000 0.00000 0.00000 -4.41068 0.00000 0.00000 -4.41068 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10547E+00 :EFG003: EFG = -0.03891 *10**21 V / m**2 V20 TOT/SRF= -0.03370 -0.01076 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.01945 0.00000 0.00000 0.01945 0.00000 0.00000 0.00000 0.01945 0.00000 0.00000 0.01945 0.00000 0.00000 0.00000 -0.03891 0.00000 0.00000 -0.03891 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51450E+00 :EFG004: EFG = 1.30204 *10**21 V / m**2 V20 TOT/SRF= 1.12760 -0.01517 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65102 0.00000 0.00000 -0.65102 0.00000 0.00000 0.00000 -0.65102 0.00000 0.00000 -0.65102 0.00000 0.00000 0.00000 1.30204 0.00000 0.00000 1.30204 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 794.700 0.000 0.000 794.700 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 101.317 0.000 0.000 -101.317 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4164036E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4164036E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3894574E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3894574E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312732E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312732E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105293E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105293E-01 :DEN : DENSITY INTEGRALS = -7306.496224 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51877 0.20515 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28752 -0.51877 -0.76874 v5,v5c,v5x -0.51969 0.20515 -0.72485 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14896 0.74867 -0.59971 v5,v5c,v5x 0.14896 0.74867 -0.59971 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4935 E(BOTTOM)= -3.531 E(TOP)= -3.456 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4915500 -3.4915500 -3.4851611 -3.4851611 -3.4822060 :EIG00006: -3.4807940 -2.5412609 -2.5385159 -2.1099599 -2.1097963 :EIG00011: -2.1089937 -2.1089933 -2.1086280 -2.1086280 -2.1085496 :EIG00016: -2.1085496 -2.1071606 -2.1071468 -1.3818621 -1.3254751 :EIG00021: -1.1456353 -1.1456353 -1.1416314 -1.1413239 -1.1413239 :EIG00026: -1.1165521 -0.4273766 -0.3424047 -0.0392192 -0.0392192 :EIG00031: -0.0337058 0.0033917 0.0699666 0.0699666 0.1102526 :EIG00036: 0.1565755 0.1953659 0.1953659 0.2378761 0.2825373 :EIG00041: 0.2825373 0.3497203 0.3757844 0.3980742 0.4219260 :EIG00046: 0.4219260 0.4440680 0.4998714 0.6150896 0.6150896 :EIG00051: 0.6699342 0.6775969 0.7191378 0.7198322 0.7794883 :EIG00056: 0.7977073 0.8169152 0.8669212 0.8669212 0.8749019 :EIG00061: 0.8779656 0.8779656 0.9236358 0.9290789 1.0158328 :EIG00066: 1.0245983 1.0245983 1.1679033 1.2416948 1.2549793 :EIG00071: 1.2549793 1.2790476 1.4459437 1.4483908 1.4512344 :EIG00076: 1.4512344 1.4624743 1.4624743 1.5028773 1.5632713 :EIG00081: 1.6046212 1.6794605 1.7254514 1.7284306 1.7284306 :EIG00086: 1.7946682 1.8117842 1.8117842 1.8268833 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180946 0.227002 2.00000000 :BAN00039: 39 0.206036 0.283901 2.00000000 :BAN00040: 40 0.227217 0.284784 2.00000000 :BAN00041: 41 0.262011 0.316472 2.00000000 :BAN00042: 42 0.284100 0.352269 2.00000000 :BAN00043: 43 0.287908 0.387475 2.00000000 :BAN00044: 44 0.290965 0.398081 2.00000000 :BAN00045: 45 0.347037 0.422414 1.91136812 :BAN00046: 46 0.347037 0.422414 1.87393736 :BAN00047: 47 0.376881 0.508646 0.11839932 :BAN00048: 48 0.377080 0.523032 0.09630808 :BAN00049: 49 0.468730 0.615090 0.00000000 :BAN00050: 50 0.468730 0.615090 0.00000000 :BAN00051: 51 0.658992 0.741038 0.00000000 :BAN00052: 52 0.675942 0.760228 0.00000000 :BAN00053: 53 0.716536 0.785644 0.00000000 Energy to separate low and high energystates: -0.11208 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89860 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49496 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.058669 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3936 6.4425 6.1874 0.0280 2.1281 4.3144 0.0000 1.3088 1.2586 1.1945 2.4256 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0904 -0.3911 6.0631 -3.4468 0.0732 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3032 0.1664 0.3793 0.1995 6.1141 0.3303 0.0219 0.2467 :VZZ001: EFG INSIDE SPHERE 1 = 1.095721 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.789146 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591910.0138 0.0103 0.5474 1.0446 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0838 -0.3476 0.0107 -0.5224 9.9573 -2.1087 0.0003 -2.3611 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0871 0.1769 1.5812 0.2033 0.0565 0.3123 0.0101 0.3282 :VZZ002: EFG INSIDE SPHERE 2 = -4.386059 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892944 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5350 5.6114 -1.1423 0.0056 -0.9328 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0800 0.1782 0.1359 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.028854 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346743 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3412 0.0406 -1.1521 0.0117 -1.2816 0.0048 -1.3076 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1425 5.3196 0.0075 0.0096 0.1440 0.0019 0.1043 :VZZ004: EFG INSIDE SPHERE 4 = 1.324517 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.929981305 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.383419524 = 26.1890517293 sum_i Sigma_oo(i)*n(i)/2= 82.0141502633 *n/2= 82.035169201 :EORB -0.683794650192 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.386067306 Ry :2S 001: 2S -59.311497490 Ry :2PP001: 2P* -51.013601201 Ry :2P 001: 2P -50.096187453 Ry :3S 001: 3S -5.979661963 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 619.549 0.000 0.000 -619.549 :1S 002: 1S -860.211992564 Ry :2S 002: 2S -108.345165482 Ry :2PP002: 2P* -96.701614178 Ry :2P 002: 2P -94.014343516 Ry :3S 002: 3S -13.102577430 Ry :3PP002: 3P* -9.191554257 Ry :3P 002: 3P -8.822517807 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.807 0.000 0.000 97.807 :1S 003: 1S -289.310583855 Ry :2S 003: 2S -29.514638470 Ry :2PP003: 2P* -23.843282692 Ry :2P 003: 2P -23.572247134 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777212590 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.979102 0.000000 14883.115311 14889.094413 :RTO002: 2 39.002066 0.000000 34991.542087 35030.544152 :RTO003: 3 61.133687 0.000000 6037.071953 6098.205640 :RTO004: 4 23.386917 0.000000 439.213042 462.599959 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8249244 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0577358 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7882868 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929437 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467428 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8287880 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0579280 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879900 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929139 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467741 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003062 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002620 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000382 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000639 :DIS : CHARGE DISTANCE ( 0.0003062 for atom 1 spin 1) 0.0001676 :BIG check (qbig,qrms,qtot) 0.102D-03 0.145D-03 0.168D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95703 DISTAN 0.0001488 :CHARG: CLM CHARGE TOTAL 4.31734 DISTAN 0.0001830 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.360D+01 :INFO : Number of Memory Steps 8 Skipping 147 :INFO : Reduction 1.0675 Expected 0.3878 Next 0.3168 All 1.1085 :INFO : Bounds 0.407D-01 0.200D+00 0.316D+00 0.407D-01 :DIRM : MEMORY 8/8 RESCALE 3.596 RED 1.067 PRED 0.388 NEXT 0.317 :INFO : DMIXM and Projections 0.407D-01 0.317D+00 :DIRP : |BROYD|= 0.218D-03 |PRATT|= 0.803D-04 ANGLE= 109.5 DEGREES :DIRB : |BROYD|= 0.789D-03 |PRATT|= 0.323D-03 ANGLE= 137.5 DEGREES MSEC1 MIXING SCHEME WITH 0.041 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8287793 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0579543 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879720 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929139 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467701 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.910165 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.151 0.000 0.000 175.151 partial forces :FOR003: 3.ATOM 3.510 0.000 0.000 -3.510 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.151 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.510 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.151000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.510000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE631:631. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39238E+00 :EFG001: EFG = 0.96215 *10**21 V / m**2 V20 TOT/SRF= 0.83325 -0.02299 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48107 0.00000 0.00000 -0.48107 0.00000 0.00000 0.00000 -0.48107 0.00000 0.00000 -0.48107 0.00000 0.00000 0.00000 0.96215 0.00000 0.00000 0.96215 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17756E+00 :EFG002: EFG = -4.41039 *10**21 V / m**2 V20 TOT/SRF= -3.81951 -0.01415 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20519 0.00000 0.00000 2.20519 0.00000 0.00000 0.00000 2.20519 0.00000 0.00000 2.20519 0.00000 0.00000 0.00000 -4.41039 0.00000 0.00000 -4.41039 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10546E+00 :EFG003: EFG = -0.03936 *10**21 V / m**2 V20 TOT/SRF= -0.03409 -0.01076 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.01968 0.00000 0.00000 0.01968 0.00000 0.00000 0.00000 0.01968 0.00000 0.00000 0.01968 0.00000 0.00000 0.00000 -0.03936 0.00000 0.00000 -0.03936 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51449E+00 :EFG004: EFG = 1.30226 *10**21 V / m**2 V20 TOT/SRF= 1.12779 -0.01517 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65113 0.00000 0.00000 -0.65113 0.00000 0.00000 0.00000 -0.65113 0.00000 0.00000 -0.65113 0.00000 0.00000 0.00000 1.30226 0.00000 0.00000 1.30226 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 794.958 0.000 0.000 794.958 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 101.407 0.000 0.000 -101.407 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4164028E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4164028E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3894842E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3894842E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312704E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312704E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105311E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105311E-01 :DEN : DENSITY INTEGRALS = -7306.495503 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51878 0.20514 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28752 -0.51878 -0.76874 v5,v5c,v5x -0.51970 0.20514 -0.72484 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14896 0.74867 -0.59971 v5,v5c,v5x 0.14896 0.74867 -0.59971 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4935 E(BOTTOM)= -3.531 E(TOP)= -3.456 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4915581 -3.4915581 -3.4851693 -3.4851693 -3.4821875 :EIG00006: -3.4807755 -2.5412694 -2.5385244 -2.1099610 -2.1097974 :EIG00011: -2.1089950 -2.1089945 -2.1086295 -2.1086295 -2.1085511 :EIG00016: -2.1085511 -2.1071622 -2.1071484 -1.3818713 -1.3254844 :EIG00021: -1.1456436 -1.1456436 -1.1416392 -1.1413322 -1.1413322 :EIG00026: -1.1165599 -0.4273754 -0.3424052 -0.0392282 -0.0392282 :EIG00031: -0.0337141 0.0033828 0.0699576 0.0699576 0.1102546 :EIG00036: 0.1565718 0.1953725 0.1953725 0.2378702 0.2825417 :EIG00041: 0.2825417 0.3497325 0.3757926 0.3980649 0.4219324 :EIG00046: 0.4219324 0.4440582 0.4998689 0.6150914 0.6150914 :EIG00051: 0.6699336 0.6775951 0.7191336 0.7198312 0.7794807 :EIG00056: 0.7977014 0.8169078 0.8669163 0.8669163 0.8748980 :EIG00061: 0.8779601 0.8779601 0.9236311 0.9290826 1.0158338 :EIG00066: 1.0245960 1.0245960 1.1679001 1.2416941 1.2549763 :EIG00071: 1.2549763 1.2790401 1.4459444 1.4483939 1.4512367 :EIG00076: 1.4512367 1.4624706 1.4624706 1.5028763 1.5632714 :EIG00081: 1.6046195 1.6794610 1.7254521 1.7284301 1.7284301 :EIG00086: 1.7946601 1.8117816 1.8117816 1.8268862 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180949 0.227002 2.00000000 :BAN00039: 39 0.206041 0.283907 2.00000000 :BAN00040: 40 0.227220 0.284788 2.00000000 :BAN00041: 41 0.262007 0.316471 2.00000000 :BAN00042: 42 0.284104 0.352280 2.00000000 :BAN00043: 43 0.287915 0.387483 2.00000000 :BAN00044: 44 0.290965 0.398072 2.00000000 :BAN00045: 45 0.347044 0.422420 1.91134714 :BAN00046: 46 0.347044 0.422420 1.87393574 :BAN00047: 47 0.376890 0.508647 0.11839190 :BAN00048: 48 0.377088 0.523032 0.09632522 :BAN00049: 49 0.468729 0.615091 0.00000000 :BAN00050: 50 0.468729 0.615091 0.00000000 :BAN00051: 51 0.658989 0.741036 0.00000000 :BAN00052: 52 0.675941 0.760224 0.00000000 :BAN00053: 53 0.716537 0.785640 0.00000000 Energy to separate low and high energystates: -0.11209 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89860 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49496 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.058638 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3936 6.4425 6.1874 0.0280 2.1281 4.3144 0.0000 1.3087 1.2587 1.1945 2.4254 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0904 -0.3911 6.0631 -3.4468 0.0732 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3032 0.1664 0.3793 0.1995 6.1141 0.3303 0.0219 0.2467 :VZZ001: EFG INSIDE SPHERE 1 = 1.103882 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.789160 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591910.0138 0.0103 0.5474 1.0446 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0838 -0.3476 0.0107 -0.5224 9.9573 -2.1087 0.0003 -2.3611 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0871 0.1769 1.5812 0.2033 0.0565 0.3123 0.0101 0.3282 :VZZ002: EFG INSIDE SPHERE 2 = -4.386292 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892950 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5350 5.6114 -1.1423 0.0056 -0.9328 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0800 0.1782 0.1359 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.028963 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346747 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3412 0.0406 -1.1521 0.0117 -1.2816 0.0048 -1.3076 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1425 5.3196 0.0075 0.0096 0.1440 0.0019 0.1043 :VZZ004: EFG INSIDE SPHERE 4 = 1.324450 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.930212972 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.383419524 = 26.1890517293 sum_i Sigma_oo(i)*n(i)/2= 82.0141502633 *n/2= 82.035169201 :EORB -0.683794650192 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.386078231 Ry :2S 001: 2S -59.311509806 Ry :2PP001: 2P* -51.013613544 Ry :2P 001: 2P -50.096199790 Ry :3S 001: 3S -5.979662047 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 619.748 0.000 0.000 -619.748 :1S 002: 1S -860.211987614 Ry :2S 002: 2S -108.345161068 Ry :2PP002: 2P* -96.701609555 Ry :2P 002: 2P -94.014338922 Ry :3S 002: 3S -13.102578658 Ry :3PP002: 3P* -9.191555537 Ry :3P 002: 3P -8.822519203 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.894 0.000 0.000 97.894 :1S 003: 1S -289.310601257 Ry :2S 003: 2S -29.514651442 Ry :2PP003: 2P* -23.843296174 Ry :2P 003: 2P -23.572260585 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777219210 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.979022 0.000000 14883.115980 14889.095002 :RTO002: 2 39.002148 0.000000 34991.541967 35030.544115 :RTO003: 3 61.133734 0.000000 6037.072026 6098.205760 :RTO004: 4 23.386920 0.000000 439.213037 462.599957 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8249393 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0577043 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7883005 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929500 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467468 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8287793 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0579543 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879720 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929139 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467701 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003659 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002940 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000364 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000563 :DIS : CHARGE DISTANCE ( 0.0003659 for atom 1 spin 1) 0.0001881 :BIG check (qbig,qrms,qtot) 0.122D-03 0.168D-03 0.188D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95692 DISTAN 0.0001588 :CHARG: CLM CHARGE TOTAL 4.31734 DISTAN 0.0002055 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.355D+01 :INFO : Number of Memory Steps 8 Skipping 148 :INFO : Reduction 1.0956 Expected 0.3168 Next 0.1405 All 1.1197 :INFO : Bounds 0.364D-01 0.200D+00 0.712D+00 0.364D-01 :DIRM : MEMORY 8/8 RESCALE 3.545 RED 1.096 PRED 0.317 NEXT 0.140 :INFO : DMIXM and Projections 0.364D-01 0.140D+00 :DIRP : |BROYD|= 0.683D-03 |PRATT|= 0.755D-04 ANGLE= 116.6 DEGREES :DIRB : |BROYD|= 0.373D-02 |PRATT|= 0.322D-03 ANGLE= 145.9 DEGREES MSEC1 MIXING SCHEME WITH 0.036 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8288098 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0580308 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879361 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928956 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467326 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.910155 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.210 0.000 0.000 175.210 partial forces :FOR003: 3.ATOM 3.513 0.000 0.000 -3.513 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.210 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.513 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.210000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.513000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE632:632. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39252E+00 :EFG001: EFG = 0.94776 *10**21 V / m**2 V20 TOT/SRF= 0.82079 -0.02300 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.47388 0.00000 0.00000 -0.47388 0.00000 0.00000 0.00000 -0.47388 0.00000 0.00000 -0.47388 0.00000 0.00000 0.00000 0.94776 0.00000 0.00000 0.94776 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17761E+00 :EFG002: EFG = -4.41373 *10**21 V / m**2 V20 TOT/SRF= -3.82240 -0.01406 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20686 0.00000 0.00000 2.20686 0.00000 0.00000 0.00000 2.20686 0.00000 0.00000 2.20686 0.00000 0.00000 0.00000 -4.41373 0.00000 0.00000 -4.41373 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10539E+00 :EFG003: EFG = -0.04288 *10**21 V / m**2 V20 TOT/SRF= -0.03714 -0.01083 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02144 0.00000 0.00000 0.02144 0.00000 0.00000 0.00000 0.02144 0.00000 0.00000 0.02144 0.00000 0.00000 0.00000 -0.04288 0.00000 0.00000 -0.04288 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51438E+00 :EFG004: EFG = 1.30422 *10**21 V / m**2 V20 TOT/SRF= 1.12949 -0.01521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65211 0.00000 0.00000 -0.65211 0.00000 0.00000 0.00000 -0.65211 0.00000 0.00000 -0.65211 0.00000 0.00000 0.00000 1.30422 0.00000 0.00000 1.30422 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 793.228 0.000 0.000 793.228 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.560 0.000 0.000 -100.560 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4162587E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4162587E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3894342E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3894342E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312768E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312768E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105256E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105256E-01 :DEN : DENSITY INTEGRALS = -7306.493321 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51870 0.20501 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28743 -0.51870 -0.76873 v5,v5c,v5x -0.51983 0.20501 -0.72484 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14897 0.74868 -0.59971 v5,v5c,v5x 0.14897 0.74868 -0.59971 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4935 E(BOTTOM)= -3.531 E(TOP)= -3.456 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4915546 -3.4915546 -3.4851663 -3.4851663 -3.4820819 :EIG00006: -3.4806700 -2.5413480 -2.5386027 -2.1099181 -2.1097544 :EIG00011: -2.1089521 -2.1089517 -2.1085897 -2.1085897 -2.1085113 :EIG00016: -2.1085113 -2.1071232 -2.1071094 -1.3819830 -1.3256012 :EIG00021: -1.1457230 -1.1457230 -1.1417110 -1.1414116 -1.1414116 :EIG00026: -1.1166363 -0.4273051 -0.3423573 -0.0393405 -0.0393405 :EIG00031: -0.0338077 0.0032731 0.0698433 0.0698433 0.1103021 :EIG00036: 0.1566037 0.1954516 0.1954516 0.2379040 0.2826159 :EIG00041: 0.2826159 0.3498196 0.3758486 0.3980728 0.4220048 :EIG00046: 0.4220048 0.4440640 0.4998673 0.6151252 0.6151252 :EIG00051: 0.6699528 0.6775752 0.7191494 0.7198202 0.7794051 :EIG00056: 0.7976467 0.8168364 0.8668797 0.8668797 0.8748646 :EIG00061: 0.8779142 0.8779142 0.9235883 0.9291268 1.0158405 :EIG00066: 1.0246044 1.0246044 1.1678968 1.2417143 1.2549737 :EIG00071: 1.2549737 1.2789686 1.4459931 1.4484547 1.4512766 :EIG00076: 1.4512766 1.4624463 1.4624463 1.5028768 1.5632993 :EIG00081: 1.6046084 1.6794608 1.7254747 1.7284411 1.7284411 :EIG00086: 1.7945676 1.8117873 1.8117873 1.8269185 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181019 0.227050 2.00000000 :BAN00039: 39 0.206114 0.283969 2.00000000 :BAN00040: 40 0.227286 0.284830 2.00000000 :BAN00041: 41 0.262048 0.316520 2.00000000 :BAN00042: 42 0.284173 0.352366 2.00000000 :BAN00043: 43 0.288002 0.387533 2.00000000 :BAN00044: 44 0.291011 0.398080 2.00000000 :BAN00045: 45 0.347112 0.422492 1.91126449 :BAN00046: 46 0.347112 0.422492 1.87391058 :BAN00047: 47 0.376967 0.508678 0.11840652 :BAN00048: 48 0.377166 0.523060 0.09641841 :BAN00049: 49 0.468769 0.615125 0.00000000 :BAN00050: 50 0.468769 0.615125 0.00000000 :BAN00051: 51 0.658965 0.741033 0.00000000 :BAN00052: 52 0.675920 0.760202 0.00000000 :BAN00053: 53 0.716580 0.785611 0.00000000 Energy to separate low and high energystates: -0.11220 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89865 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49501 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.058393 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3936 6.4424 6.1872 0.0280 2.1281 4.3143 0.0000 1.3085 1.2590 1.1947 2.4249 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4468 0.0732 -0.3786 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3032 0.1664 0.3793 0.1996 6.1140 0.3304 0.0219 0.2467 :VZZ001: EFG INSIDE SPHERE 1 = 1.136432 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.789184 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1708 1.592010.0137 0.0103 0.5474 1.0446 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0838 -0.3476 0.0107 -0.5225 9.9573 -2.1086 0.0003 -2.3615 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1769 1.5813 0.2034 0.0565 0.3124 0.0101 0.3282 :VZZ002: EFG INSIDE SPHERE 2 = -4.388893 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.893015 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1839 0.0098 1.9025 3.8054 0.0000 0.0235 0.0321 0.0358 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1424 0.0056 -0.9327 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0961 0.0965 0.0800 0.1783 0.1359 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.029678 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346807 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1425 5.3197 0.0074 0.0096 0.1440 0.0019 0.1043 :VZZ004: EFG INSIDE SPHERE 4 = 1.323356 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.930355728 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.383419524 = 26.1890517293 sum_i Sigma_oo(i)*n(i)/2= 82.0141502633 *n/2= 82.035169201 :EORB -0.683794650192 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.386136389 Ry :2S 001: 2S -59.311568046 Ry :2PP001: 2P* -51.013673310 Ry :2P 001: 2P -50.096259386 Ry :3S 001: 3S -5.979630984 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.704 0.000 0.000 -618.704 :1S 002: 1S -860.211946360 Ry :2S 002: 2S -108.345117197 Ry :2PP002: 2P* -96.701565950 Ry :2P 002: 2P -94.014295284 Ry :3S 002: 3S -13.102538290 Ry :3PP002: 3P* -9.191515146 Ry :3P 002: 3P -8.822478885 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.527 0.000 0.000 97.527 :1S 003: 1S -289.310712149 Ry :2S 003: 2S -29.514747479 Ry :2PP003: 2P* -23.843393917 Ry :2P 003: 2P -23.572358222 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777326267 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.978362 0.000000 14883.119367 14889.097729 :RTO002: 2 39.001642 0.000000 34991.542609 35030.544251 :RTO003: 3 61.134078 0.000000 6037.072238 6098.206316 :RTO004: 4 23.387003 0.000000 439.213011 462.600015 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8251297 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0574592 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7883245 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8930153 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3468075 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8288098 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0580308 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879361 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928956 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467326 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007922 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003485 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000906 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000599 :DIS : CHARGE DISTANCE ( 0.0007922 for atom 1 spin 1) 0.0003228 :BIG check (qbig,qrms,qtot) 0.264D-03 0.308D-03 0.323D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95708 DISTAN 0.0002067 :CHARG: CLM CHARGE TOTAL 4.31733 DISTAN 0.0003264 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.353D+01 :INFO : Number of Memory Steps 8 Skipping 149 :INFO : Reduction 1.4519 Expected 0.1405 Next 0.1075 All 1.5736 :INFO : Bounds 0.231D-01 0.200D+00 0.930D+00 0.231D-01 :DIRM : MEMORY 8/8 RESCALE 3.525 RED 1.452 PRED 0.140 NEXT 0.107 :INFO : DMIXM and Projections 0.231D-01 0.107D+00 :DIRP : |BROYD|= 0.246D-03 |PRATT|= 0.621D-04 ANGLE= 94.7 DEGREES :DIRB : |BROYD|= 0.389D-03 |PRATT|= 0.322D-03 ANGLE= 76.5 DEGREES MSEC1 MIXING SCHEME WITH 0.023 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8288309 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0580259 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879303 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929060 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467223 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.910092 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.524 0.000 0.000 174.524 partial forces :FOR003: 3.ATOM 3.033 0.000 0.000 -3.033 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.524 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.033 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.524000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.033000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE633:633. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39251E+00 :EFG001: EFG = 0.94897 *10**21 V / m**2 V20 TOT/SRF= 0.82184 -0.02305 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.47449 0.00000 0.00000 -0.47449 0.00000 0.00000 0.00000 -0.47449 0.00000 0.00000 -0.47449 0.00000 0.00000 0.00000 0.94897 0.00000 0.00000 0.94897 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17760E+00 :EFG002: EFG = -4.41176 *10**21 V / m**2 V20 TOT/SRF= -3.82069 -0.01402 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20588 0.00000 0.00000 2.20588 0.00000 0.00000 0.00000 2.20588 0.00000 0.00000 2.20588 0.00000 0.00000 0.00000 -4.41176 0.00000 0.00000 -4.41176 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10540E+00 :EFG003: EFG = -0.04305 *10**21 V / m**2 V20 TOT/SRF= -0.03728 -0.01083 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02152 0.00000 0.00000 0.02152 0.00000 0.00000 0.00000 0.02152 0.00000 0.00000 0.02152 0.00000 0.00000 0.00000 -0.04305 0.00000 0.00000 -0.04305 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51438E+00 :EFG004: EFG = 1.30472 *10**21 V / m**2 V20 TOT/SRF= 1.12992 -0.01522 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65236 0.00000 0.00000 -0.65236 0.00000 0.00000 0.00000 -0.65236 0.00000 0.00000 -0.65236 0.00000 0.00000 0.00000 1.30472 0.00000 0.00000 1.30472 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 793.454 0.000 0.000 793.454 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.462 0.000 0.000 -100.462 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4162221E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4162221E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3894349E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3894349E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312695E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312695E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105322E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105322E-01 :DEN : DENSITY INTEGRALS = -7306.492340 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51872 0.20500 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28745 -0.51872 -0.76873 v5,v5c,v5x -0.51984 0.20500 -0.72484 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14896 0.74868 -0.59971 v5,v5c,v5x 0.14896 0.74868 -0.59971 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4935 E(BOTTOM)= -3.531 E(TOP)= -3.456 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4915622 -3.4915622 -3.4851738 -3.4851738 -3.4820889 :EIG00006: -3.4806769 -2.5413409 -2.5385955 -2.1099309 -2.1097672 :EIG00011: -2.1089650 -2.1089646 -2.1086043 -2.1086043 -2.1085259 :EIG00016: -2.1085259 -2.1071384 -2.1071246 -1.3819867 -1.3256059 :EIG00021: -1.1457160 -1.1457160 -1.1417048 -1.1414044 -1.1414044 :EIG00026: -1.1166311 -0.4273117 -0.3423616 -0.0393448 -0.0393448 :EIG00031: -0.0338116 0.0032701 0.0698388 0.0698388 0.1102950 :EIG00036: 0.1565950 0.1954456 0.1954456 0.2378937 0.2826100 :EIG00041: 0.2826100 0.3498152 0.3758446 0.3980635 0.4219990 :EIG00046: 0.4219990 0.4440553 0.4998639 0.6151236 0.6151236 :EIG00051: 0.6699508 0.6775796 0.7191464 0.7198262 0.7794102 :EIG00056: 0.7976505 0.8168425 0.8668823 0.8668823 0.8748662 :EIG00061: 0.8779186 0.8779186 0.9235841 0.9291242 1.0158439 :EIG00066: 1.0246012 1.0246012 1.1678945 1.2417109 1.2549702 :EIG00071: 1.2549702 1.2789654 1.4459915 1.4484545 1.4512740 :EIG00076: 1.4512740 1.4624445 1.4624445 1.5028803 1.5632943 :EIG00081: 1.6046063 1.6794652 1.7254744 1.7284420 1.7284420 :EIG00086: 1.7945651 1.8117843 1.8117843 1.8269192 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181015 0.227048 2.00000000 :BAN00039: 39 0.206109 0.283963 2.00000000 :BAN00040: 40 0.227279 0.284825 2.00000000 :BAN00041: 41 0.262039 0.316511 2.00000000 :BAN00042: 42 0.284165 0.352360 2.00000000 :BAN00043: 43 0.287994 0.387529 2.00000000 :BAN00044: 44 0.291003 0.398071 2.00000000 :BAN00045: 45 0.347105 0.422486 1.91126464 :BAN00046: 46 0.347105 0.422486 1.87391948 :BAN00047: 47 0.376960 0.508674 0.11839941 :BAN00048: 48 0.377158 0.523055 0.09641647 :BAN00049: 49 0.468762 0.615124 0.00000000 :BAN00050: 50 0.468762 0.615124 0.00000000 :BAN00051: 51 0.658972 0.741035 0.00000000 :BAN00052: 52 0.675925 0.760204 0.00000000 :BAN00053: 53 0.716579 0.785612 0.00000000 Energy to separate low and high energystates: -0.11221 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89864 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49500 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.058441 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3936 6.4424 6.1873 0.0280 2.1281 4.3143 0.0000 1.3086 1.2590 1.1947 2.4249 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0904 -0.3910 6.0631 -3.4468 0.0732 -0.3786 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3032 0.1664 0.3793 0.1996 6.1140 0.3304 0.0219 0.2467 :VZZ001: EFG INSIDE SPHERE 1 = 1.136321 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.789182 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.592010.0137 0.0103 0.5474 1.0446 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0838 -0.3476 0.0107 -0.5225 9.9573 -2.1086 0.0003 -2.3615 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1769 1.5813 0.2034 0.0565 0.3124 0.0101 0.3282 :VZZ002: EFG INSIDE SPHERE 2 = -4.389268 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.893004 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1839 0.0098 1.9025 3.8054 0.0000 0.0235 0.0321 0.0358 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1424 0.0056 -0.9328 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0961 0.0965 0.0799 0.1783 0.1359 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.029709 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346810 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1425 5.3197 0.0074 0.0096 0.1440 0.0019 0.1043 :VZZ004: EFG INSIDE SPHERE 4 = 1.323288 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.930861791 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.383419524 = 26.1890517293 sum_i Sigma_oo(i)*n(i)/2= 82.0141502633 *n/2= 82.035169201 :EORB -0.683794650192 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.386121984 Ry :2S 001: 2S -59.311562537 Ry :2PP001: 2P* -51.013666482 Ry :2P 001: 2P -50.096252678 Ry :3S 001: 3S -5.979638043 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.865 0.000 0.000 -618.865 :1S 002: 1S -860.211974166 Ry :2S 002: 2S -108.345141477 Ry :2PP002: 2P* -96.701590918 Ry :2P 002: 2P -94.014320162 Ry :3S 002: 3S -13.102553076 Ry :3PP002: 3P* -9.191529830 Ry :3P 002: 3P -8.822493391 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.519 0.000 0.000 97.519 :1S 003: 1S -289.310709014 Ry :2S 003: 2S -29.514741057 Ry :2PP003: 2P* -23.843387877 Ry :2P 003: 2P -23.572352161 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777322551 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.978423 0.000000 14883.119665 14889.098088 :RTO002: 2 39.001777 0.000000 34991.542805 35030.544582 :RTO003: 3 61.134030 0.000000 6037.072284 6098.206314 :RTO004: 4 23.386992 0.000000 439.212998 462.599989 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8250531 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0575078 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7883228 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8930040 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3468101 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8288309 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0580259 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879303 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929060 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467223 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007699 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003463 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000735 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000680 :DIS : CHARGE DISTANCE ( 0.0007699 for atom 1 spin 1) 0.0003144 :BIG check (qbig,qrms,qtot) 0.257D-03 0.301D-03 0.314D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95686 DISTAN 0.0002092 :CHARG: CLM CHARGE TOTAL 4.31733 DISTAN 0.0003242 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.370D+01 :INFO : Number of Memory Steps 8 Skipping 150 :INFO : Reduction 1.0025 Expected 0.1075 Next 0.2607 All 0.9941 :INFO : Bounds 0.233D-01 0.200D+00 0.384D+00 0.233D-01 :DIRM : MEMORY 8/8 RESCALE 3.702 RED 1.003 PRED 0.107 NEXT 0.261 :INFO : DMIXM and Projections 0.233D-01 0.261D+00 :DIRP : |BROYD|= 0.201D-02 |PRATT|= 0.664D-04 ANGLE= 31.7 DEGREES :DIRB : |BROYD|= 0.888D-02 |PRATT|= 0.323D-03 ANGLE= 20.1 DEGREES MSEC1 MIXING SCHEME WITH 0.023 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8286839 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0578752 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7881107 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929139 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467582 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.910100 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.589 0.000 0.000 174.589 partial forces :FOR003: 3.ATOM 2.943 0.000 0.000 -2.943 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.589 partial forces :FCA003: 3.ATOM 0.000 0.000 -2.943 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.589000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -2.943000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE634:634. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39227E+00 :EFG001: EFG = 1.01249 *10**21 V / m**2 V20 TOT/SRF= 0.87684 -0.02291 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50625 0.00000 0.00000 -0.50625 0.00000 0.00000 0.00000 -0.50625 0.00000 0.00000 -0.50625 0.00000 0.00000 0.00000 1.01249 0.00000 0.00000 1.01249 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17755E+00 :EFG002: EFG = -4.41285 *10**21 V / m**2 V20 TOT/SRF= -3.82164 -0.01426 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20643 0.00000 0.00000 2.20643 0.00000 0.00000 0.00000 2.20643 0.00000 0.00000 2.20643 0.00000 0.00000 0.00000 -4.41285 0.00000 0.00000 -4.41285 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10551E+00 :EFG003: EFG = -0.04299 *10**21 V / m**2 V20 TOT/SRF= -0.03723 -0.01073 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02149 0.00000 0.00000 0.02149 0.00000 0.00000 0.00000 0.02149 0.00000 0.00000 0.02149 0.00000 0.00000 0.00000 -0.04299 0.00000 0.00000 -0.04299 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51458E+00 :EFG004: EFG = 1.30380 *10**21 V / m**2 V20 TOT/SRF= 1.12913 -0.01516 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65190 0.00000 0.00000 -0.65190 0.00000 0.00000 0.00000 -0.65190 0.00000 0.00000 -0.65190 0.00000 0.00000 0.00000 1.30380 0.00000 0.00000 1.30380 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 796.055 0.000 0.000 796.055 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 101.638 0.000 0.000 -101.638 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4162385E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4162385E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3893804E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3893804E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312681E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312681E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105071E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105071E-01 :DEN : DENSITY INTEGRALS = -7306.504207 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51878 0.20520 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28754 -0.51878 -0.76876 v5,v5c,v5x -0.51965 0.20520 -0.72485 :VZERY:v0,v0c,v0x -0.71389 0.00000 -0.71389 v5,v5c,v5x -0.71389 0.00000 -0.71389 :VZERX:v0,v0c,v0x 0.14897 0.74869 -0.59972 v5,v5c,v5x 0.14897 0.74869 -0.59972 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4935 E(BOTTOM)= -3.531 E(TOP)= -3.456 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5965 E(BOTTOM)= -2.924 E(TOP)= -2.269 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4915078 -3.4915078 -3.4851184 -3.4851184 -3.4822965 :EIG00006: -3.4808845 -2.5412099 -2.5384652 -2.1099127 -2.1097491 :EIG00011: -2.1089460 -2.1089456 -2.1085778 -2.1085778 -2.1084993 :EIG00016: -2.1084993 -2.1071092 -2.1070954 -1.3817887 -1.3253992 :EIG00021: -1.1455833 -1.1455833 -1.1415849 -1.1412720 -1.1412720 :EIG00026: -1.1165030 -0.4274001 -0.3424089 -0.0391429 -0.0391429 :EIG00031: -0.0336412 0.0034641 0.0700423 0.0700423 0.1102413 :EIG00036: 0.1565847 0.1953215 0.1953215 0.2378914 0.2825006 :EIG00041: 0.2825006 0.3496552 0.3757488 0.3981162 0.4218857 :EIG00046: 0.4218857 0.4441109 0.4998909 0.6150816 0.6150816 :EIG00051: 0.6699291 0.6776232 0.7191471 0.7198537 0.7795415 :EIG00056: 0.7977470 0.8169648 0.8669511 0.8669511 0.8749388 :EIG00061: 0.8780001 0.8780001 0.9236650 0.9290476 1.0158232 :EIG00066: 1.0246084 1.0246084 1.1679340 1.2417159 1.2549930 :EIG00071: 1.2549930 1.2790851 1.4459292 1.4483609 1.4512127 :EIG00076: 1.4512127 1.4625001 1.4625001 1.5029035 1.5632629 :EIG00081: 1.6046389 1.6794866 1.7254336 1.7284283 1.7284283 :EIG00086: 1.7947422 1.8117977 1.8117977 1.8268368 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180914 0.226990 2.00000000 :BAN00039: 39 0.205998 0.283868 2.00000000 :BAN00040: 40 0.227190 0.284766 2.00000000 :BAN00041: 41 0.262016 0.316465 2.00000000 :BAN00042: 42 0.284069 0.352207 2.00000000 :BAN00043: 43 0.287861 0.387445 2.00000000 :BAN00044: 44 0.290958 0.398123 2.00000000 :BAN00045: 45 0.346998 0.422373 1.91146558 :BAN00046: 46 0.346998 0.422373 1.87394142 :BAN00047: 47 0.376833 0.508645 0.11839443 :BAN00048: 48 0.377031 0.523036 0.09619857 :BAN00049: 49 0.468727 0.615082 0.00000000 :BAN00050: 50 0.468727 0.615082 0.00000000 :BAN00051: 51 0.659023 0.741040 0.00000000 :BAN00052: 52 0.675969 0.760239 0.00000000 :BAN00053: 53 0.716512 0.785666 0.00000000 Energy to separate low and high energystates: -0.11201 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89858 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49495 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.058856 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3936 6.4425 6.1875 0.0280 2.1281 4.3144 0.0000 1.3090 1.2581 1.1942 2.4261 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0904 -0.3911 6.0631 -3.4468 0.0733 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3033 0.1664 0.3794 0.1995 6.1142 0.3303 0.0219 0.2467 :VZZ001: EFG INSIDE SPHERE 1 = 1.054107 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.789062 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591810.0138 0.0103 0.5473 1.0445 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0837 -0.3477 0.0107 -0.5222 9.9573 -2.1086 0.0003 -2.3608 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0871 0.1769 1.5811 0.2033 0.0565 0.3122 0.0101 0.3281 :VZZ002: EFG INSIDE SPHERE 2 = -4.382209 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892909 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5349 5.6114 -1.1423 0.0056 -0.9328 0.0009 -1.1969 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0800 0.1782 0.1359 0.0089 0.0652 :VZZ003: EFG INSIDE SPHERE 3 = -0.028856 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346713 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3411 0.0406 -1.1521 0.0117 -1.2816 0.0048 -1.3076 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1425 5.3196 0.0076 0.0096 0.1440 0.0019 0.1043 :VZZ004: EFG INSIDE SPHERE 4 = 1.325403 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.927582691 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.383419524 = 26.1890517293 sum_i Sigma_oo(i)*n(i)/2= 82.0141502633 *n/2= 82.035169201 :EORB -0.683794650192 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385969185 Ry :2S 001: 2S -59.311413071 Ry :2PP001: 2P* -51.013513737 Ry :2P 001: 2P -50.096100273 Ry :3S 001: 3S -5.979658371 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 619.963 0.000 0.000 -619.963 :1S 002: 1S -860.211914739 Ry :2S 002: 2S -108.345096996 Ry :2PP002: 2P* -96.701544296 Ry :2P 002: 2P -94.014273824 Ry :3S 002: 3S -13.102525145 Ry :3PP002: 3P* -9.191502248 Ry :3P 002: 3P -8.822466153 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.966 0.000 0.000 97.966 :1S 003: 1S -289.310525070 Ry :2S 003: 2S -29.514579616 Ry :2PP003: 2P* -23.843223810 Ry :2P 003: 2P -23.572188261 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777138536 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.979704 0.000000 14883.114838 14889.094542 :RTO002: 2 39.001490 0.000000 34991.542218 35030.543708 :RTO003: 3 61.134067 0.000000 6037.071837 6098.205904 :RTO004: 4 23.386903 0.000000 439.213049 462.599952 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8248508 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0579222 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7882022 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929087 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467127 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8286839 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0578752 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7881107 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929139 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467582 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001326 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000861 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000382 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000783 :DIS : CHARGE DISTANCE ( 0.0001326 for atom 1 spin 1) 0.0000838 :BIG check (qbig,qrms,qtot) 0.442D-04 0.638D-04 0.838D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95789 DISTAN 0.0001016 :CHARG: CLM CHARGE TOTAL 4.31734 DISTAN 0.0000774 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.362D+01 :INFO : Number of Memory Steps 8 Skipping 151 :INFO : Reduction 0.3827 Expected 0.2607 Next 0.7498 All 0.2534 :INFO : Bounds 0.465D-01 0.200D+00 0.133D+00 0.465D-01 :DIRM : MEMORY 8/8 RESCALE 3.623 RED 0.383 PRED 0.261 NEXT 0.750 :INFO : DMIXM and Projections 0.465D-01 0.750D+00 :DIRP : |BROYD|= 0.359D-03 |PRATT|= 0.631D-04 ANGLE= 41.9 DEGREES :DIRB : |BROYD|= 0.113D-02 |PRATT|= 0.164D-03 ANGLE= 24.3 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8285971 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0578893 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7881526 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929060 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467534 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.910232 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 176.092 0.000 0.000 176.092 partial forces :FOR003: 3.ATOM 3.672 0.000 0.000 -3.672 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 176.092 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.672 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 176.092000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.672000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE635:635. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39228E+00 :EFG001: EFG = 1.01547 *10**21 V / m**2 V20 TOT/SRF= 0.87942 -0.02291 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50773 0.00000 0.00000 -0.50773 0.00000 0.00000 0.00000 -0.50773 0.00000 0.00000 -0.50773 0.00000 0.00000 0.00000 1.01547 0.00000 0.00000 1.01547 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17758E+00 :EFG002: EFG = -4.40910 *10**21 V / m**2 V20 TOT/SRF= -3.81839 -0.01427 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20455 0.00000 0.00000 2.20455 0.00000 0.00000 0.00000 2.20455 0.00000 0.00000 2.20455 0.00000 0.00000 0.00000 -4.40910 0.00000 0.00000 -4.40910 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10550E+00 :EFG003: EFG = -0.04386 *10**21 V / m**2 V20 TOT/SRF= -0.03798 -0.01073 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02193 0.00000 0.00000 0.02193 0.00000 0.00000 0.00000 0.02193 0.00000 0.00000 0.02193 0.00000 0.00000 0.00000 -0.04386 0.00000 0.00000 -0.04386 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51456E+00 :EFG004: EFG = 1.30436 *10**21 V / m**2 V20 TOT/SRF= 1.12961 -0.01518 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65218 0.00000 0.00000 -0.65218 0.00000 0.00000 0.00000 -0.65218 0.00000 0.00000 -0.65218 0.00000 0.00000 0.00000 1.30436 0.00000 0.00000 1.30436 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 796.473 0.000 0.000 796.473 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.968 0.000 0.000 -100.968 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4162614E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4162614E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3895153E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3895153E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312709E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312709E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105077E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105077E-01 :DEN : DENSITY INTEGRALS = -7306.507033 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51876 0.20518 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28752 -0.51876 -0.76876 v5,v5c,v5x -0.51967 0.20518 -0.72485 :VZERY:v0,v0c,v0x -0.71389 0.00000 -0.71389 v5,v5c,v5x -0.71389 0.00000 -0.71389 :VZERX:v0,v0c,v0x 0.14897 0.74868 -0.59971 v5,v5c,v5x 0.14897 0.74868 -0.59971 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4935 E(BOTTOM)= -3.531 E(TOP)= -3.456 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5965 E(BOTTOM)= -2.924 E(TOP)= -2.269 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4914949 -3.4914949 -3.4851054 -3.4851054 -3.4822905 :EIG00006: -3.4808786 -2.5412322 -2.5384874 -2.1098560 -2.1096923 :EIG00011: -2.1088894 -2.1088890 -2.1085217 -2.1085217 -2.1084433 :EIG00016: -2.1084433 -2.1070534 -2.1070396 -1.3818051 -1.3254153 :EIG00021: -1.1456047 -1.1456047 -1.1416063 -1.1412935 -1.1412935 :EIG00026: -1.1165243 -0.4273788 -0.3423870 -0.0391600 -0.0391600 :EIG00031: -0.0336535 0.0034491 0.0700263 0.0700263 0.1102553 :EIG00036: 0.1565985 0.1953356 0.1953356 0.2379049 0.2825168 :EIG00041: 0.2825168 0.3496642 0.3757575 0.3981317 0.4218976 :EIG00046: 0.4218976 0.4441230 0.4998985 0.6150942 0.6150942 :EIG00051: 0.6699350 0.6776185 0.7191561 0.7198528 0.7795241 :EIG00056: 0.7977342 0.8169484 0.8669405 0.8669405 0.8749357 :EIG00061: 0.8779880 0.8779880 0.9236565 0.9290504 1.0158204 :EIG00066: 1.0246157 1.0246157 1.1679366 1.2417288 1.2549952 :EIG00071: 1.2549952 1.2790726 1.4459422 1.4483742 1.4512168 :EIG00076: 1.4512168 1.4624994 1.4624994 1.5029036 1.5632680 :EIG00081: 1.6046340 1.6794865 1.7254350 1.7284298 1.7284298 :EIG00086: 1.7947217 1.8118033 1.8118033 1.8268402 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180930 0.227006 2.00000000 :BAN00039: 39 0.206012 0.283879 2.00000000 :BAN00040: 40 0.227206 0.284778 2.00000000 :BAN00041: 41 0.262029 0.316477 2.00000000 :BAN00042: 42 0.284081 0.352216 2.00000000 :BAN00043: 43 0.287872 0.387455 2.00000000 :BAN00044: 44 0.290974 0.398139 2.00000000 :BAN00045: 45 0.347009 0.422385 1.91146844 :BAN00046: 46 0.347009 0.422385 1.87394263 :BAN00047: 47 0.376843 0.508657 0.11839604 :BAN00048: 48 0.377042 0.523049 0.09619288 :BAN00049: 49 0.468738 0.615094 0.00000000 :BAN00050: 50 0.468738 0.615094 0.00000000 :BAN00051: 51 0.659019 0.741037 0.00000000 :BAN00052: 52 0.675965 0.760232 0.00000000 :BAN00053: 53 0.716520 0.785659 0.00000000 Energy to separate low and high energystates: -0.11203 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89859 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49493 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059023 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3937 6.4426 6.1876 0.0280 2.1281 4.3145 0.0000 1.3109 1.2581 1.1926 2.4260 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0904 -0.3911 6.0631 -3.4468 0.0733 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3033 0.1664 0.3795 0.1997 6.1143 0.3302 0.0219 0.2467 :VZZ001: EFG INSIDE SPHERE 1 = 0.965822 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788719 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1708 1.591510.0138 0.0103 0.5472 1.0443 0.0000 2.0029 2.0048 2.0027 4.0034 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0837 -0.3476 0.0107 -0.5222 9.9573 -2.1086 0.0003 -2.3608 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0871 0.1771 1.5807 0.2035 0.0565 0.3120 0.0101 0.3281 :VZZ002: EFG INSIDE SPHERE 2 = -4.373931 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892900 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0359 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5349 5.6114 -1.1423 0.0056 -0.9328 0.0009 -1.1969 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0800 0.1782 0.1360 0.0089 0.0652 :VZZ003: EFG INSIDE SPHERE 3 = -0.028044 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346689 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3601 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3411 0.0406 -1.1521 0.0117 -1.2816 0.0048 -1.3076 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1426 5.3196 0.0076 0.0096 0.1441 0.0019 0.1043 :VZZ004: EFG INSIDE SPHERE 4 = 1.327190 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.928026955 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3726072691 = 26.1875623881 sum_i Sigma_oo(i)*n(i)/2= 82.0048255045 *n/2= 82.0479731627 :EORB -0.687266170302 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385978033 Ry :2S 001: 2S -59.311416164 Ry :2PP001: 2P* -51.013517708 Ry :2P 001: 2P -50.096104162 Ry :3S 001: 3S -5.979648113 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 620.275 0.000 0.000 -620.275 :1S 002: 1S -860.211830443 Ry :2S 002: 2S -108.345019300 Ry :2PP002: 2P* -96.701465383 Ry :2P 002: 2P -94.014195075 Ry :3S 002: 3S -13.102466541 Ry :3PP002: 3P* -9.191443982 Ry :3P 002: 3P -8.822408321 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.550 0.000 0.000 97.550 :1S 003: 1S -289.310567601 Ry :2S 003: 2S -29.514613302 Ry :2PP003: 2P* -23.843258509 Ry :2P 003: 2P -23.572222896 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777134842 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.979785 0.000000 14883.115658 14889.095443 :RTO002: 2 39.000745 0.000000 34991.541872 35030.542617 :RTO003: 3 61.133884 0.000000 6037.071985 6098.205869 :RTO004: 4 23.386791 0.000000 439.213017 462.599808 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8252654 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0580895 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878597 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929001 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466892 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8285971 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0578893 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7881526 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929060 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467534 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005500 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002663 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000227 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000544 :DIS : CHARGE DISTANCE ( 0.0005500 for atom 1 spin 1) 0.0002234 :BIG check (qbig,qrms,qtot) 0.183D-03 0.217D-03 0.223D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95792 DISTAN 0.0001856 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0002101 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.363D+01 :INFO : Number of Memory Steps 8 Skipping 152 :INFO : Reduction 2.3145 Expected 0.7498 Next 0.3495 All 2.6024 :INFO : Bounds 0.233D-01 0.200D+00 0.286D+00 0.233D-01 :DIRM : MEMORY 8/8 RESCALE 3.631 RED 2.315 PRED 0.750 NEXT 0.350 :INFO : DMIXM and Projections 0.233D-01 0.350D+00 :DIRP : |BROYD|= 0.554D-03 |PRATT|= 0.578D-04 ANGLE= 103.5 DEGREES :DIRB : |BROYD|= 0.105D-02 |PRATT|= 0.213D-03 ANGLE= 118.7 DEGREES MSEC1 MIXING SCHEME WITH 0.023 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8286465 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0578883 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7881380 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929167 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467337 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.915209 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 176.198 0.000 0.000 176.198 partial forces :FOR003: 3.ATOM 3.418 0.000 0.000 -3.418 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 176.198 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.418 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 176.198000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.418000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE636:636. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39226E+00 :EFG001: EFG = 1.02497 *10**21 V / m**2 V20 TOT/SRF= 0.88765 -0.02293 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51249 0.00000 0.00000 -0.51249 0.00000 0.00000 0.00000 -0.51249 0.00000 0.00000 -0.51249 0.00000 0.00000 0.00000 1.02497 0.00000 0.00000 1.02497 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17756E+00 :EFG002: EFG = -4.41379 *10**21 V / m**2 V20 TOT/SRF= -3.82245 -0.01425 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20689 0.00000 0.00000 2.20689 0.00000 0.00000 0.00000 2.20689 0.00000 0.00000 2.20689 0.00000 0.00000 0.00000 -4.41379 0.00000 0.00000 -4.41379 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10552E+00 :EFG003: EFG = -0.04608 *10**21 V / m**2 V20 TOT/SRF= -0.03991 -0.01074 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02304 0.00000 0.00000 0.02304 0.00000 0.00000 0.00000 0.02304 0.00000 0.00000 0.02304 0.00000 0.00000 0.00000 -0.04608 0.00000 0.00000 -0.04608 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51458E+00 :EFG004: EFG = 1.30551 *10**21 V / m**2 V20 TOT/SRF= 1.13061 -0.01518 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65276 0.00000 0.00000 -0.65276 0.00000 0.00000 0.00000 -0.65276 0.00000 0.00000 -0.65276 0.00000 0.00000 0.00000 1.30551 0.00000 0.00000 1.30551 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 796.662 0.000 0.000 796.662 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 101.392 0.000 0.000 -101.392 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4161382E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4161382E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3893692E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3893692E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312658E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312658E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105008E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105008E-01 :DEN : DENSITY INTEGRALS = -7306.506013 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51878 0.20518 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28755 -0.51878 -0.76876 v5,v5c,v5x -0.51967 0.20518 -0.72485 :VZERY:v0,v0c,v0x -0.71389 0.00000 -0.71389 v5,v5c,v5x -0.71389 0.00000 -0.71389 :VZERX:v0,v0c,v0x 0.14897 0.74869 -0.59972 v5,v5c,v5x 0.14897 0.74869 -0.59972 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4935 E(BOTTOM)= -3.531 E(TOP)= -3.456 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5965 E(BOTTOM)= -2.924 E(TOP)= -2.269 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4914961 -3.4914961 -3.4851065 -3.4851065 -3.4822952 :EIG00006: -3.4808832 -2.5412068 -2.5384620 -2.1098946 -2.1097309 :EIG00011: -2.1089279 -2.1089274 -2.1085606 -2.1085606 -2.1084822 :EIG00016: -2.1084822 -2.1070923 -2.1070785 -1.3817908 -1.3254023 :EIG00021: -1.1455799 -1.1455799 -1.1415823 -1.1412686 -1.1412686 :EIG00026: -1.1165011 -0.4273978 -0.3424026 -0.0391446 -0.0391446 :EIG00031: -0.0336427 0.0034628 0.0700400 0.0700400 0.1102451 :EIG00036: 0.1565884 0.1953242 0.1953242 0.2378965 0.2825030 :EIG00041: 0.2825030 0.3496572 0.3757530 0.3981257 0.4218892 :EIG00046: 0.4218892 0.4441206 0.4998959 0.6150887 0.6150887 :EIG00051: 0.6699298 0.6776328 0.7191506 0.7198648 0.7795455 :EIG00056: 0.7977504 0.8169692 0.8669542 0.8669542 0.8749463 :EIG00061: 0.8780040 0.8780040 0.9236613 0.9290465 1.0158244 :EIG00066: 1.0246115 1.0246115 1.1679427 1.2417276 1.2549943 :EIG00071: 1.2549943 1.2790771 1.4459347 1.4483648 1.4512136 :EIG00076: 1.4512136 1.4625024 1.4625024 1.5029170 1.5632621 :EIG00081: 1.6046407 1.6795018 1.7254319 1.7284310 1.7284310 :EIG00086: 1.7947448 1.8118013 1.8118013 1.8268282 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180917 0.226996 2.00000000 :BAN00039: 39 0.206001 0.283872 2.00000000 :BAN00040: 40 0.227193 0.284772 2.00000000 :BAN00041: 41 0.262021 0.316470 2.00000000 :BAN00042: 42 0.284071 0.352209 2.00000000 :BAN00043: 43 0.287864 0.387450 2.00000000 :BAN00044: 44 0.290961 0.398133 2.00000000 :BAN00045: 45 0.347002 0.422377 1.91147545 :BAN00046: 46 0.347002 0.422377 1.87394503 :BAN00047: 47 0.376836 0.508652 0.11838815 :BAN00048: 48 0.377035 0.523043 0.09619137 :BAN00049: 49 0.468733 0.615089 0.00000000 :BAN00050: 50 0.468733 0.615089 0.00000000 :BAN00051: 51 0.659034 0.741042 0.00000000 :BAN00052: 52 0.675979 0.760239 0.00000000 :BAN00053: 53 0.716512 0.785667 0.00000000 Energy to separate low and high energystates: -0.11201 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89858 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49492 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059025 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3937 6.4426 6.1876 0.0280 2.1281 4.3145 0.0000 1.3109 1.2581 1.1926 2.4260 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0904 -0.3911 6.0632 -3.4468 0.0733 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3033 0.1664 0.3795 0.1997 6.1143 0.3302 0.0219 0.2467 :VZZ001: EFG INSIDE SPHERE 1 = 0.964490 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788760 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1708 1.591510.0138 0.0103 0.5472 1.0443 0.0000 2.0029 2.0048 2.0027 4.0034 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0837 -0.3476 0.0107 -0.5222 9.9573 -2.1086 0.0003 -2.3609 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0871 0.1771 1.5808 0.2034 0.0565 0.3120 0.0101 0.3281 :VZZ002: EFG INSIDE SPHERE 2 = -4.373884 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892878 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5349 5.6114 -1.1423 0.0056 -0.9328 0.0009 -1.1969 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0800 0.1782 0.1359 0.0089 0.0652 :VZZ003: EFG INSIDE SPHERE 3 = -0.028247 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346693 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3601 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3411 0.0406 -1.1521 0.0117 -1.2816 0.0048 -1.3076 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1426 5.3196 0.0076 0.0096 0.1441 0.0019 0.1043 :VZZ004: EFG INSIDE SPHERE 4 = 1.327436 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.928509354 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3726072691 = 26.1875623881 sum_i Sigma_oo(i)*n(i)/2= 82.0048255045 *n/2= 82.0479731627 :EORB -0.687266170302 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385933554 Ry :2S 001: 2S -59.311388618 Ry :2PP001: 2P* -51.013487635 Ry :2P 001: 2P -50.096074315 Ry :3S 001: 3S -5.979649224 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 620.185 0.000 0.000 -620.185 :1S 002: 1S -860.211894988 Ry :2S 002: 2S -108.345077525 Ry :2PP002: 2P* -96.701524843 Ry :2P 002: 2P -94.014254373 Ry :3S 002: 3S -13.102507156 Ry :3PP002: 3P* -9.191484301 Ry :3P 002: 3P -8.822448261 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.881 0.000 0.000 97.881 :1S 003: 1S -289.310536387 Ry :2S 003: 2S -29.514581511 Ry :2PP003: 2P* -23.843226763 Ry :2P 003: 2P -23.572191153 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777128058 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.979877 0.000000 14883.116013 14889.095891 :RTO002: 2 39.001219 0.000000 34991.542658 35030.543876 :RTO003: 3 61.133746 0.000000 6037.071931 6098.205678 :RTO004: 4 23.386833 0.000000 439.213026 462.599859 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8252152 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0580914 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879006 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928782 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466934 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8286465 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0578883 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7881380 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929167 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467337 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006267 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002341 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000433 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000480 :DIS : CHARGE DISTANCE ( 0.0006267 for atom 1 spin 1) 0.0002380 :BIG check (qbig,qrms,qtot) 0.209D-03 0.238D-03 0.238D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95809 DISTAN 0.0001970 :CHARG: CLM CHARGE TOTAL 4.31734 DISTAN 0.0002287 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.364D+01 :INFO : Number of Memory Steps 8 Skipping 153 :INFO : Reduction 1.0752 Expected 0.3495 Next 0.1915 All 1.0866 :INFO : Bounds 0.214D-01 0.200D+00 0.522D+00 0.214D-01 :DIRM : MEMORY 8/8 RESCALE 3.642 RED 1.075 PRED 0.350 NEXT 0.191 :INFO : DMIXM and Projections 0.214D-01 0.191D+00 :DIRP : |BROYD|= 0.102D-02 |PRATT|= 0.566D-04 ANGLE= 61.2 DEGREES :DIRB : |BROYD|= 0.194D-02 |PRATT|= 0.213D-03 ANGLE= 59.0 DEGREES MSEC1 MIXING SCHEME WITH 0.021 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8285516 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0578851 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7881671 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929066 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467654 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.915216 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 176.477 0.000 0.000 176.477 partial forces :FOR003: 3.ATOM 3.511 0.000 0.000 -3.511 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 176.477 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.511 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 176.477000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.511000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE637:637. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39227E+00 :EFG001: EFG = 1.01038 *10**21 V / m**2 V20 TOT/SRF= 0.87501 -0.02293 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50519 0.00000 0.00000 -0.50519 0.00000 0.00000 0.00000 -0.50519 0.00000 0.00000 -0.50519 0.00000 0.00000 0.00000 1.01038 0.00000 0.00000 1.01038 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17758E+00 :EFG002: EFG = -4.40395 *10**21 V / m**2 V20 TOT/SRF= -3.81394 -0.01426 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20198 0.00000 0.00000 2.20198 0.00000 0.00000 0.00000 2.20198 0.00000 0.00000 2.20198 0.00000 0.00000 0.00000 -4.40395 0.00000 0.00000 -4.40395 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10550E+00 :EFG003: EFG = -0.04223 *10**21 V / m**2 V20 TOT/SRF= -0.03657 -0.01072 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02112 0.00000 0.00000 0.02112 0.00000 0.00000 0.00000 0.02112 0.00000 0.00000 0.02112 0.00000 0.00000 0.00000 -0.04223 0.00000 0.00000 -0.04223 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51455E+00 :EFG004: EFG = 1.30372 *10**21 V / m**2 V20 TOT/SRF= 1.12906 -0.01518 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65186 0.00000 0.00000 -0.65186 0.00000 0.00000 0.00000 -0.65186 0.00000 0.00000 -0.65186 0.00000 0.00000 0.00000 1.30372 0.00000 0.00000 1.30372 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 797.016 0.000 0.000 797.016 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.564 0.000 0.000 -100.564 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4163622E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4163622E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3896652E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3896652E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312724E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312724E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105164E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105164E-01 :DEN : DENSITY INTEGRALS = -7306.507676 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51876 0.20518 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28752 -0.51876 -0.76876 v5,v5c,v5x -0.51967 0.20518 -0.72485 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14896 0.74867 -0.59971 v5,v5c,v5x 0.14896 0.74867 -0.59971 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4935 E(BOTTOM)= -3.531 E(TOP)= -3.456 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5965 E(BOTTOM)= -2.924 E(TOP)= -2.269 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4915002 -3.4915002 -3.4851107 -3.4851107 -3.4822999 :EIG00006: -3.4808880 -2.5412369 -2.5384921 -2.1098377 -2.1096740 :EIG00011: -2.1088713 -2.1088708 -2.1085040 -2.1085040 -2.1084256 :EIG00016: -2.1084256 -2.1070359 -2.1070221 -1.3818020 -1.3254110 :EIG00021: -1.1456087 -1.1456087 -1.1416113 -1.1412974 -1.1412974 :EIG00026: -1.1165287 -0.4273786 -0.3423838 -0.0391581 -0.0391581 :EIG00031: -0.0336507 0.0034530 0.0700298 0.0700298 0.1102529 :EIG00036: 0.1565952 0.1953311 0.1953311 0.2378977 0.2825141 :EIG00041: 0.2825141 0.3496578 0.3757537 0.3981274 0.4218921 :EIG00046: 0.4218921 0.4441164 0.4998996 0.6150948 0.6150948 :EIG00051: 0.6699351 0.6776147 0.7191550 0.7198507 0.7795215 :EIG00056: 0.7977318 0.8169463 0.8669364 0.8669364 0.8749347 :EIG00061: 0.8779849 0.8779849 0.9236555 0.9290459 1.0158189 :EIG00066: 1.0246160 1.0246160 1.1679313 1.2417266 1.2549940 :EIG00071: 1.2549940 1.2790761 1.4459402 1.4483733 1.4512123 :EIG00076: 1.4512123 1.4624999 1.4624999 1.5028968 1.5632647 :EIG00081: 1.6046287 1.6794797 1.7254336 1.7284282 1.7284282 :EIG00086: 1.7947152 1.8118023 1.8118023 1.8268452 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180928 0.227006 2.00000000 :BAN00039: 39 0.206009 0.283875 2.00000000 :BAN00040: 40 0.227201 0.284775 2.00000000 :BAN00041: 41 0.262022 0.316470 2.00000000 :BAN00042: 42 0.284074 0.352210 2.00000000 :BAN00043: 43 0.287865 0.387452 2.00000000 :BAN00044: 44 0.290972 0.398135 2.00000000 :BAN00045: 45 0.347003 0.422380 1.91147217 :BAN00046: 46 0.347003 0.422380 1.87395485 :BAN00047: 47 0.376836 0.508655 0.11839391 :BAN00048: 48 0.377034 0.523048 0.09618529 :BAN00049: 49 0.468731 0.615095 0.00000000 :BAN00050: 50 0.468731 0.615095 0.00000000 :BAN00051: 51 0.659016 0.741035 0.00000000 :BAN00052: 52 0.675961 0.760231 0.00000000 :BAN00053: 53 0.716519 0.785658 0.00000000 Energy to separate low and high energystates: -0.11203 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89858 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49492 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059083 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3937 6.4426 6.1876 0.0280 2.1281 4.3145 0.0000 1.3109 1.2581 1.1926 2.4260 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0904 -0.3911 6.0632 -3.4468 0.0733 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3033 0.1664 0.3795 0.1997 6.1144 0.3302 0.0219 0.2467 :VZZ001: EFG INSIDE SPHERE 1 = 0.964399 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788683 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1708 1.591410.0138 0.0103 0.5471 1.0443 0.0000 2.0029 2.0048 2.0027 4.0034 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0837 -0.3476 0.0107 -0.5222 9.9573 -2.1085 0.0003 -2.3607 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0871 0.1771 1.5807 0.2035 0.0565 0.3120 0.0101 0.3281 :VZZ002: EFG INSIDE SPHERE 2 = -4.373736 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892902 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0359 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5349 5.6114 -1.1423 0.0056 -0.9328 0.0009 -1.1969 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0800 0.1782 0.1359 0.0089 0.0652 :VZZ003: EFG INSIDE SPHERE 3 = -0.027819 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346678 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3601 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3411 0.0406 -1.1521 0.0117 -1.2816 0.0048 -1.3076 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1426 5.3196 0.0076 0.0096 0.1441 0.0019 0.1043 :VZZ004: EFG INSIDE SPHERE 4 = 1.327107 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.927861606 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3726072691 = 26.1875623881 sum_i Sigma_oo(i)*n(i)/2= 82.0048255045 *n/2= 82.0479731627 :EORB -0.687266170302 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385995140 Ry :2S 001: 2S -59.311425333 Ry :2PP001: 2P* -51.013527846 Ry :2P 001: 2P -50.096114219 Ry :3S 001: 3S -5.979654452 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 620.760 0.000 0.000 -620.760 :1S 002: 1S -860.211800355 Ry :2S 002: 2S -108.344992302 Ry :2PP002: 2P* -96.701437815 Ry :2P 002: 2P -94.014167583 Ry :3S 002: 3S -13.102447492 Ry :3PP002: 3P* -9.191425121 Ry :3P 002: 3P -8.822389653 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.257 0.000 0.000 97.257 :1S 003: 1S -289.310579691 Ry :2S 003: 2S -29.514623243 Ry :2PP003: 2P* -23.843268703 Ry :2P 003: 2P -23.572233072 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777116935 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.979855 0.000000 14883.115321 14889.095176 :RTO002: 2 39.000520 0.000000 34991.541404 35030.541924 :RTO003: 3 61.133924 0.000000 6037.072066 6098.205990 :RTO004: 4 23.386727 0.000000 439.212996 462.599723 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8252371 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0581490 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878237 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929023 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466778 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8285516 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0578851 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7881671 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929066 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467654 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005657 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003019 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000140 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000673 :DIS : CHARGE DISTANCE ( 0.0005657 for atom 1 spin 1) 0.0002372 :BIG check (qbig,qrms,qtot) 0.189D-03 0.228D-03 0.237D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95765 DISTAN 0.0001788 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0002040 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.365D+01 :INFO : Number of Memory Steps 8 Skipping 154 :INFO : Reduction 0.8998 Expected 0.1915 Next 0.1923 All 0.8931 :INFO : Bounds 0.240D-01 0.200D+00 0.520D+00 0.240D-01 :DIRM : MEMORY 8/8 RESCALE 3.649 RED 0.900 PRED 0.191 NEXT 0.192 :INFO : DMIXM and Projections 0.240D-01 0.192D+00 :DIRP : |BROYD|= 0.223D-03 |PRATT|= 0.576D-04 ANGLE= 52.5 DEGREES :DIRB : |BROYD|= 0.385D-03 |PRATT|= 0.213D-03 ANGLE= 82.5 DEGREES MSEC1 MIXING SCHEME WITH 0.024 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8285623 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0578794 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7881687 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929155 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467553 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.915218 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 176.256 0.000 0.000 176.256 partial forces :FOR003: 3.ATOM 3.307 0.000 0.000 -3.307 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 176.256 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.307 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 176.256000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.307000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE638:638. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39226E+00 :EFG001: EFG = 1.01046 *10**21 V / m**2 V20 TOT/SRF= 0.87508 -0.02297 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50523 0.00000 0.00000 -0.50523 0.00000 0.00000 0.00000 -0.50523 0.00000 0.00000 -0.50523 0.00000 0.00000 0.00000 1.01046 0.00000 0.00000 1.01046 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17758E+00 :EFG002: EFG = -4.40092 *10**21 V / m**2 V20 TOT/SRF= -3.81131 -0.01422 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20046 0.00000 0.00000 2.20046 0.00000 0.00000 0.00000 2.20046 0.00000 0.00000 2.20046 0.00000 0.00000 0.00000 -4.40092 0.00000 0.00000 -4.40092 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10550E+00 :EFG003: EFG = -0.04222 *10**21 V / m**2 V20 TOT/SRF= -0.03656 -0.01072 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02111 0.00000 0.00000 0.02111 0.00000 0.00000 0.00000 0.02111 0.00000 0.00000 0.02111 0.00000 0.00000 0.00000 -0.04222 0.00000 0.00000 -0.04222 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51454E+00 :EFG004: EFG = 1.30418 *10**21 V / m**2 V20 TOT/SRF= 1.12945 -0.01520 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65209 0.00000 0.00000 -0.65209 0.00000 0.00000 0.00000 -0.65209 0.00000 0.00000 -0.65209 0.00000 0.00000 0.00000 1.30418 0.00000 0.00000 1.30418 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 797.153 0.000 0.000 797.153 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.175 0.000 0.000 -100.175 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4163399E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4163399E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897092E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897092E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312698E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312698E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105228E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105228E-01 :DEN : DENSITY INTEGRALS = -7306.506965 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51878 0.20516 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28753 -0.51878 -0.76876 v5,v5c,v5x -0.51968 0.20516 -0.72484 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14896 0.74867 -0.59971 v5,v5c,v5x 0.14896 0.74867 -0.59971 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4935 E(BOTTOM)= -3.531 E(TOP)= -3.456 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5965 E(BOTTOM)= -2.924 E(TOP)= -2.269 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4915014 -3.4915014 -3.4851119 -3.4851119 -3.4823010 :EIG00006: -3.4808890 -2.5412346 -2.5384896 -2.1098433 -2.1096797 :EIG00011: -2.1088771 -2.1088766 -2.1085120 -2.1085120 -2.1084335 :EIG00016: -2.1084335 -2.1070445 -2.1070307 -1.3818131 -1.3254236 :EIG00021: -1.1456064 -1.1456064 -1.1416097 -1.1412950 -1.1412950 :EIG00026: -1.1165285 -0.4273786 -0.3423822 -0.0391703 -0.0391703 :EIG00031: -0.0336604 0.0034429 0.0700175 0.0700175 0.1102502 :EIG00036: 0.1565918 0.1953314 0.1953314 0.2378938 0.2825147 :EIG00041: 0.2825147 0.3496589 0.3757538 0.3981250 0.4218921 :EIG00046: 0.4218921 0.4441137 0.4998981 0.6150978 0.6150978 :EIG00051: 0.6699354 0.6776178 0.7191565 0.7198559 0.7795221 :EIG00056: 0.7977325 0.8169484 0.8669369 0.8669369 0.8749348 :EIG00061: 0.8779868 0.8779868 0.9236487 0.9290462 1.0158227 :EIG00066: 1.0246150 1.0246150 1.1679292 1.2417257 1.2549916 :EIG00071: 1.2549916 1.2790699 1.4459433 1.4483778 1.4512123 :EIG00076: 1.4512123 1.4624975 1.4624975 1.5028997 1.5632621 :EIG00081: 1.6046248 1.6794828 1.7254353 1.7284305 1.7284305 :EIG00086: 1.7947051 1.8118010 1.8118010 1.8268498 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180930 0.227009 2.00000000 :BAN00039: 39 0.206009 0.283874 2.00000000 :BAN00040: 40 0.227200 0.284774 2.00000000 :BAN00041: 41 0.262019 0.316467 2.00000000 :BAN00042: 42 0.284072 0.352210 2.00000000 :BAN00043: 43 0.287864 0.387452 2.00000000 :BAN00044: 44 0.290969 0.398132 2.00000000 :BAN00045: 45 0.347001 0.422380 1.91147278 :BAN00046: 46 0.347001 0.422380 1.87396192 :BAN00047: 47 0.376834 0.508656 0.11838873 :BAN00048: 48 0.377033 0.523048 0.09618545 :BAN00049: 49 0.468730 0.615098 0.00000000 :BAN00050: 50 0.468730 0.615098 0.00000000 :BAN00051: 51 0.659021 0.741038 0.00000000 :BAN00052: 52 0.675964 0.760233 0.00000000 :BAN00053: 53 0.716522 0.785658 0.00000000 Energy to separate low and high energystates: -0.11204 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89858 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49492 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059110 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3937 6.4426 6.1876 0.0280 2.1281 4.3145 0.0000 1.3109 1.2581 1.1926 2.4260 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0904 -0.3911 6.0632 -3.4468 0.0733 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3033 0.1664 0.3795 0.1997 6.1144 0.3302 0.0219 0.2467 :VZZ001: EFG INSIDE SPHERE 1 = 0.964320 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788677 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1708 1.591410.0138 0.0103 0.5471 1.0443 0.0000 2.0029 2.0048 2.0027 4.0034 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0837 -0.3476 0.0107 -0.5222 9.9573 -2.1085 0.0003 -2.3607 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0871 0.1771 1.5807 0.2034 0.0565 0.3120 0.0101 0.3281 :VZZ002: EFG INSIDE SPHERE 2 = -4.374330 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892896 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0359 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5349 5.6114 -1.1423 0.0056 -0.9328 0.0009 -1.1969 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0800 0.1782 0.1359 0.0089 0.0652 :VZZ003: EFG INSIDE SPHERE 3 = -0.027814 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346684 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3601 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3411 0.0406 -1.1521 0.0117 -1.2816 0.0048 -1.3076 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1426 5.3196 0.0076 0.0096 0.1441 0.0019 0.1043 :VZZ004: EFG INSIDE SPHERE 4 = 1.326908 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.928188943 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3726072691 = 26.1875623881 sum_i Sigma_oo(i)*n(i)/2= 82.0048255045 *n/2= 82.0479731627 :EORB -0.687266170302 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385981771 Ry :2S 001: 2S -59.311417317 Ry :2PP001: 2P* -51.013519001 Ry :2P 001: 2P -50.096105450 Ry :3S 001: 3S -5.979655339 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 620.882 0.000 0.000 -620.882 :1S 002: 1S -860.211825113 Ry :2S 002: 2S -108.345012821 Ry :2PP002: 2P* -96.701459197 Ry :2P 002: 2P -94.014188852 Ry :3S 002: 3S -13.102455459 Ry :3PP002: 3P* -9.191432980 Ry :3P 002: 3P -8.822397281 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.056 0.000 0.000 97.056 :1S 003: 1S -289.310582558 Ry :2S 003: 2S -29.514622607 Ry :2PP003: 2P* -23.843268467 Ry :2P 003: 2P -23.572232812 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777118540 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.979901 0.000000 14883.115552 14889.095452 :RTO002: 2 39.000533 0.000000 34991.541762 35030.542296 :RTO003: 3 61.133898 0.000000 6037.072126 6098.206024 :RTO004: 4 23.386712 0.000000 439.212977 462.599689 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8251938 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0581763 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878178 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928963 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466839 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8285623 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0578794 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7881687 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929155 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467553 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005843 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003118 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000170 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000571 :DIS : CHARGE DISTANCE ( 0.0005843 for atom 1 spin 1) 0.0002425 :BIG check (qbig,qrms,qtot) 0.195D-03 0.235D-03 0.243D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95745 DISTAN 0.0001691 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0002041 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.366D+01 :INFO : Number of Memory Steps 8 Skipping 155 :INFO : Reduction 0.9734 Expected 0.1923 Next 0.1401 All 0.9964 :INFO : Bounds 0.241D-01 0.200D+00 0.714D+00 0.241D-01 :DIRM : MEMORY 8/8 RESCALE 3.664 RED 0.973 PRED 0.192 NEXT 0.140 :INFO : DMIXM and Projections 0.241D-01 0.140D+00 :DIRP : |BROYD|= 0.296D-03 |PRATT|= 0.549D-04 ANGLE= 50.1 DEGREES :DIRB : |BROYD|= 0.596D-03 |PRATT|= 0.213D-03 ANGLE= 49.9 DEGREES MSEC1 MIXING SCHEME WITH 0.024 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8285962 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0578704 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7881671 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929206 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467437 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.915220 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 176.271 0.000 0.000 176.271 partial forces :FOR003: 3.ATOM 3.119 0.000 0.000 -3.119 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 176.271 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.119 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 176.271000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.119000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE639:639. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39230E+00 :EFG001: EFG = 1.00655 *10**21 V / m**2 V20 TOT/SRF= 0.87170 -0.02299 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50328 0.00000 0.00000 -0.50328 0.00000 0.00000 0.00000 -0.50328 0.00000 0.00000 -0.50328 0.00000 0.00000 0.00000 1.00655 0.00000 0.00000 1.00655 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17760E+00 :EFG002: EFG = -4.39544 *10**21 V / m**2 V20 TOT/SRF= -3.80656 -0.01416 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19772 0.00000 0.00000 2.19772 0.00000 0.00000 0.00000 2.19772 0.00000 0.00000 2.19772 0.00000 0.00000 0.00000 -4.39544 0.00000 0.00000 -4.39544 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10548E+00 :EFG003: EFG = -0.04133 *10**21 V / m**2 V20 TOT/SRF= -0.03580 -0.01073 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02067 0.00000 0.00000 0.02067 0.00000 0.00000 0.00000 0.02067 0.00000 0.00000 0.02067 0.00000 0.00000 0.00000 -0.04133 0.00000 0.00000 -0.04133 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51449E+00 :EFG004: EFG = 1.30441 *10**21 V / m**2 V20 TOT/SRF= 1.12965 -0.01523 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65220 0.00000 0.00000 -0.65220 0.00000 0.00000 0.00000 -0.65220 0.00000 0.00000 -0.65220 0.00000 0.00000 0.00000 1.30441 0.00000 0.00000 1.30441 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 796.216 0.000 0.000 796.216 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 99.595 0.000 0.000 -99.595 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4162897E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4162897E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897670E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897670E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312673E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312673E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105318E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105318E-01 :DEN : DENSITY INTEGRALS = -7306.505719 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51875 0.20511 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28751 -0.51875 -0.76876 v5,v5c,v5x -0.51973 0.20511 -0.72484 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14896 0.74867 -0.59971 v5,v5c,v5x 0.14896 0.74867 -0.59971 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4935 E(BOTTOM)= -3.531 E(TOP)= -3.456 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4914907 -3.4914907 -3.4851013 -3.4851013 -3.4822868 :EIG00006: -3.4808749 -2.5412515 -2.5385064 -2.1098394 -2.1096758 :EIG00011: -2.1088734 -2.1088729 -2.1085112 -2.1085112 -2.1084328 :EIG00016: -2.1084328 -2.1070448 -2.1070310 -1.3818572 -1.3254710 :EIG00021: -1.1456239 -1.1456239 -1.1416260 -1.1413123 -1.1413123 :EIG00026: -1.1165479 -0.4273565 -0.3423660 -0.0392160 -0.0392160 :EIG00031: -0.0336974 0.0033998 0.0699709 0.0699709 0.1102600 :EIG00036: 0.1566041 0.1953513 0.1953513 0.2379104 0.2825356 :EIG00041: 0.2825356 0.3496775 0.3757636 0.3981388 0.4219097 :EIG00046: 0.4219097 0.4441256 0.4998961 0.6151083 0.6151083 :EIG00051: 0.6699422 0.6776119 0.7191697 0.7198532 0.7795026 :EIG00056: 0.7977190 0.8169317 0.8669284 0.8669284 0.8749232 :EIG00061: 0.8779767 0.8779767 0.9236325 0.9290580 1.0158271 :EIG00066: 1.0246178 1.0246178 1.1679259 1.2417268 1.2549900 :EIG00071: 1.2549900 1.2790497 1.4459606 1.4483976 1.4512223 :EIG00076: 1.4512223 1.4624882 1.4624882 1.5028983 1.5632697 :EIG00081: 1.6046173 1.6794784 1.7254449 1.7284352 1.7284352 :EIG00086: 1.7946683 1.8118025 1.8118025 1.8268663 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180952 0.227027 2.00000000 :BAN00039: 39 0.206029 0.283887 2.00000000 :BAN00040: 40 0.227220 0.284783 2.00000000 :BAN00041: 41 0.262035 0.316484 2.00000000 :BAN00042: 42 0.284092 0.352228 2.00000000 :BAN00043: 43 0.287882 0.387461 2.00000000 :BAN00044: 44 0.290981 0.398146 2.00000000 :BAN00045: 45 0.347017 0.422397 1.91146391 :BAN00046: 46 0.347017 0.422397 1.87395056 :BAN00047: 47 0.376850 0.508664 0.11839183 :BAN00048: 48 0.377049 0.523056 0.09619371 :BAN00049: 49 0.468743 0.615108 0.00000000 :BAN00050: 50 0.468743 0.615108 0.00000000 :BAN00051: 51 0.659015 0.741040 0.00000000 :BAN00052: 52 0.675958 0.760231 0.00000000 :BAN00053: 53 0.716539 0.785652 0.00000000 Energy to separate low and high energystates: -0.11208 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89860 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49493 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059062 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3937 6.4426 6.1876 0.0280 2.1281 4.3145 0.0000 1.3109 1.2581 1.1926 2.4260 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0904 -0.3910 6.0631 -3.4468 0.0733 -0.3786 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3033 0.1664 0.3795 0.1997 6.1143 0.3302 0.0219 0.2467 :VZZ001: EFG INSIDE SPHERE 1 = 0.965651 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788676 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1708 1.591410.0138 0.0103 0.5472 1.0443 0.0000 2.0029 2.0048 2.0027 4.0034 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0837 -0.3476 0.0107 -0.5222 9.9573 -2.1085 0.0003 -2.3607 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0871 0.1771 1.5807 0.2035 0.0565 0.3120 0.0101 0.3281 :VZZ002: EFG INSIDE SPHERE 2 = -4.375893 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892906 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0359 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5350 5.6114 -1.1423 0.0056 -0.9328 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0800 0.1782 0.1359 0.0089 0.0652 :VZZ003: EFG INSIDE SPHERE 3 = -0.027859 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346711 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3412 0.0406 -1.1521 0.0117 -1.2816 0.0048 -1.3076 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1426 5.3196 0.0075 0.0096 0.1441 0.0019 0.1043 :VZZ004: EFG INSIDE SPHERE 4 = 1.326329 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.928539829 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3726072691 = 26.1875623881 sum_i Sigma_oo(i)*n(i)/2= 82.0048255045 *n/2= 82.0479731627 :EORB -0.687266170302 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385981405 Ry :2S 001: 2S -59.311417528 Ry :2PP001: 2P* -51.013519325 Ry :2P 001: 2P -50.096105762 Ry :3S 001: 3S -5.979644618 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 620.433 0.000 0.000 -620.433 :1S 002: 1S -860.211849178 Ry :2S 002: 2S -108.345030731 Ry :2PP002: 2P* -96.701478337 Ry :2P 002: 2P -94.014207828 Ry :3S 002: 3S -13.102454938 Ry :3PP002: 3P* -9.191432291 Ry :3P 002: 3P -8.822396241 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 96.748 0.000 0.000 96.748 :1S 003: 1S -289.310600451 Ry :2S 003: 2S -29.514640152 Ry :2PP003: 2P* -23.843286067 Ry :2P 003: 2P -23.572250409 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777163793 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.979774 0.000000 14883.115795 14889.095569 :RTO002: 2 39.000346 0.000000 34991.542251 35030.542597 :RTO003: 3 61.133366 0.000000 6037.072157 6098.205523 :RTO004: 4 23.386746 0.000000 439.212969 462.599714 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8252208 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0581282 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878160 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929058 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467108 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8285962 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0578704 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7881671 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929206 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467437 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005206 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003189 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000139 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000364 :DIS : CHARGE DISTANCE ( 0.0005206 for atom 1 spin 1) 0.0002224 :BIG check (qbig,qrms,qtot) 0.174D-03 0.216D-03 0.222D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95724 DISTAN 0.0001532 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0001914 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.367D+01 :INFO : Number of Memory Steps 8 Skipping 156 :INFO : Reduction 0.9221 Expected 0.1401 Next 0.1278 All 0.9357 :INFO : Bounds 0.257D-01 0.200D+00 0.782D+00 0.257D-01 :DIRM : MEMORY 8/8 RESCALE 3.667 RED 0.922 PRED 0.140 NEXT 0.128 :INFO : DMIXM and Projections 0.257D-01 0.128D+00 :DIRP : |BROYD|= 0.185D-03 |PRATT|= 0.532D-04 ANGLE= 71.8 DEGREES :DIRB : |BROYD|= 0.445D-03 |PRATT|= 0.213D-03 ANGLE= 42.4 DEGREES MSEC1 MIXING SCHEME WITH 0.026 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8286130 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0578700 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7881568 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929208 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467459 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.915202 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.783 0.000 0.000 175.783 partial forces :FOR003: 3.ATOM 2.847 0.000 0.000 -2.847 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.783 partial forces :FCA003: 3.ATOM 0.000 0.000 -2.847 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.783000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -2.847000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE640:640. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39231E+00 :EFG001: EFG = 1.00166 *10**21 V / m**2 V20 TOT/SRF= 0.86747 -0.02298 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50083 0.00000 0.00000 -0.50083 0.00000 0.00000 0.00000 -0.50083 0.00000 0.00000 -0.50083 0.00000 0.00000 0.00000 1.00166 0.00000 0.00000 1.00166 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17760E+00 :EFG002: EFG = -4.39294 *10**21 V / m**2 V20 TOT/SRF= -3.80440 -0.01416 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19647 0.00000 0.00000 2.19647 0.00000 0.00000 0.00000 2.19647 0.00000 0.00000 2.19647 0.00000 0.00000 0.00000 -4.39294 0.00000 0.00000 -4.39294 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10547E+00 :EFG003: EFG = -0.04039 *10**21 V / m**2 V20 TOT/SRF= -0.03498 -0.01073 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02020 0.00000 0.00000 0.02020 0.00000 0.00000 0.00000 0.02020 0.00000 0.00000 0.02020 0.00000 0.00000 0.00000 -0.04039 0.00000 0.00000 -0.04039 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51448E+00 :EFG004: EFG = 1.30404 *10**21 V / m**2 V20 TOT/SRF= 1.12934 -0.01523 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65202 0.00000 0.00000 -0.65202 0.00000 0.00000 0.00000 -0.65202 0.00000 0.00000 -0.65202 0.00000 0.00000 0.00000 1.30404 0.00000 0.00000 1.30404 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 795.727 0.000 0.000 795.727 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 99.604 0.000 0.000 -99.604 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4162812E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4162812E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898097E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898097E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312686E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312686E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105340E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105340E-01 :DEN : DENSITY INTEGRALS = -7306.504704 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51873 0.20511 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28749 -0.51873 -0.76876 v5,v5c,v5x -0.51974 0.20511 -0.72484 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14896 0.74867 -0.59971 v5,v5c,v5x 0.14896 0.74867 -0.59971 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4935 E(BOTTOM)= -3.531 E(TOP)= -3.456 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4914896 -3.4914896 -3.4851002 -3.4851002 -3.4822797 :EIG00006: -3.4808678 -2.5412576 -2.5385124 -2.1098449 -2.1096812 :EIG00011: -2.1088789 -2.1088784 -2.1085173 -2.1085173 -2.1084389 :EIG00016: -2.1084389 -2.1070511 -2.1070373 -1.3818711 -1.3254859 :EIG00021: -1.1456303 -1.1456303 -1.1416316 -1.1413186 -1.1413186 :EIG00026: -1.1165543 -0.4273500 -0.3423631 -0.0392302 -0.0392302 :EIG00031: -0.0337091 0.0033858 0.0699562 0.0699562 0.1102632 :EIG00036: 0.1566081 0.1953579 0.1953579 0.2379155 0.2825422 :EIG00041: 0.2825422 0.3496847 0.3757669 0.3981419 0.4219155 :EIG00046: 0.4219155 0.4441273 0.4998941 0.6151095 0.6151095 :EIG00051: 0.6699441 0.6776075 0.7191733 0.7198486 0.7794954 :EIG00056: 0.7977139 0.8169251 0.8669252 0.8669252 0.8749175 :EIG00061: 0.8779725 0.8779725 0.9236294 0.9290629 1.0158278 :EIG00066: 1.0246179 1.0246179 1.1679237 1.2417245 1.2549896 :EIG00071: 1.2549896 1.2790459 1.4459641 1.4484020 1.4512257 :EIG00076: 1.4512257 1.4624846 1.4624846 1.5028947 1.5632737 :EIG00081: 1.6046157 1.6794733 1.7254487 1.7284358 1.7284358 :EIG00086: 1.7946578 1.8118022 1.8118022 1.8268729 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180958 0.227031 2.00000000 :BAN00039: 39 0.206035 0.283891 2.00000000 :BAN00040: 40 0.227227 0.284785 2.00000000 :BAN00041: 41 0.262041 0.316489 2.00000000 :BAN00042: 42 0.284099 0.352235 2.00000000 :BAN00043: 43 0.287890 0.387463 2.00000000 :BAN00044: 44 0.290985 0.398149 2.00000000 :BAN00045: 45 0.347023 0.422403 1.91145797 :BAN00046: 46 0.347023 0.422403 1.87394609 :BAN00047: 47 0.376857 0.508665 0.11839582 :BAN00048: 48 0.377055 0.523057 0.09620011 :BAN00049: 49 0.468746 0.615109 0.00000000 :BAN00050: 50 0.468746 0.615109 0.00000000 :BAN00051: 51 0.659010 0.741040 0.00000000 :BAN00052: 52 0.675954 0.760231 0.00000000 :BAN00053: 53 0.716544 0.785649 0.00000000 Energy to separate low and high energystates: -0.11210 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89860 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49494 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059028 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3937 6.4426 6.1876 0.0280 2.1281 4.3145 0.0000 1.3109 1.2581 1.1926 2.4259 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0904 -0.3910 6.0631 -3.4468 0.0733 -0.3786 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3033 0.1664 0.3795 0.1997 6.1143 0.3302 0.0219 0.2467 :VZZ001: EFG INSIDE SPHERE 1 = 0.967602 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788685 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1708 1.591510.0138 0.0103 0.5472 1.0443 0.0000 2.0029 2.0048 2.0027 4.0034 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0837 -0.3476 0.0107 -0.5223 9.9573 -2.1085 0.0003 -2.3607 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0871 0.1771 1.5807 0.2035 0.0565 0.3120 0.0101 0.3281 :VZZ002: EFG INSIDE SPHERE 2 = -4.376427 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892910 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5350 5.6114 -1.1423 0.0056 -0.9328 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0800 0.1782 0.1359 0.0089 0.0652 :VZZ003: EFG INSIDE SPHERE 3 = -0.027845 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346721 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3412 0.0406 -1.1520 0.0117 -1.2816 0.0048 -1.3076 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1426 5.3196 0.0075 0.0096 0.1441 0.0019 0.1043 :VZZ004: EFG INSIDE SPHERE 4 = 1.326166 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.928801492 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3726072691 = 26.1875623881 sum_i Sigma_oo(i)*n(i)/2= 82.0048255045 *n/2= 82.0479731627 :EORB -0.687266170302 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385995217 Ry :2S 001: 2S -59.311426907 Ry :2PP001: 2P* -51.013529457 Ry :2P 001: 2P -50.096115826 Ry :3S 001: 3S -5.979642225 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 620.205 0.000 0.000 -620.205 :1S 002: 1S -860.211864497 Ry :2S 002: 2S -108.345043745 Ry :2PP002: 2P* -96.701491776 Ry :2P 002: 2P -94.014221210 Ry :3S 002: 3S -13.102461409 Ry :3PP002: 3P* -9.191438687 Ry :3P 002: 3P -8.822402503 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 96.751 0.000 0.000 96.751 :1S 003: 1S -289.310601814 Ry :2S 003: 2S -29.514644373 Ry :2PP003: 2P* -23.843289964 Ry :2P 003: 2P -23.572254326 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777187380 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.979689 0.000000 14883.115642 14889.095331 :RTO002: 2 39.000366 0.000000 34991.542407 35030.542773 :RTO003: 3 61.133373 0.000000 6037.072136 6098.205509 :RTO004: 4 23.386779 0.000000 439.212980 462.599759 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8252408 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0580946 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878256 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929095 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467211 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8286130 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0578700 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7881568 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929208 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467459 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004790 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003039 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000114 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000220 :DIS : CHARGE DISTANCE ( 0.0004790 for atom 1 spin 1) 0.0002041 :BIG check (qbig,qrms,qtot) 0.160D-03 0.201D-03 0.204D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95719 DISTAN 0.0001471 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0001801 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.366D+01 :INFO : Number of Memory Steps 8 Skipping 157 :INFO : Reduction 0.9507 Expected 0.1278 Next 0.1831 All 0.9423 :INFO : Bounds 0.273D-01 0.200D+00 0.546D+00 0.273D-01 :DIRM : MEMORY 8/8 RESCALE 3.656 RED 0.951 PRED 0.128 NEXT 0.183 :INFO : DMIXM and Projections 0.273D-01 0.183D+00 :DIRP : |BROYD|= 0.451D-03 |PRATT|= 0.541D-04 ANGLE= 95.6 DEGREES :DIRB : |BROYD|= 0.670D-03 |PRATT|= 0.213D-03 ANGLE= 95.5 DEGREES MSEC1 MIXING SCHEME WITH 0.027 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8286389 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0578547 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7881381 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929223 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467654 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.915192 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.522 0.000 0.000 175.522 partial forces :FOR003: 3.ATOM 2.853 0.000 0.000 -2.853 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.522 partial forces :FCA003: 3.ATOM 0.000 0.000 -2.853 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.522000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -2.853000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE641:641. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39231E+00 :EFG001: EFG = 0.99322 *10**21 V / m**2 V20 TOT/SRF= 0.86015 -0.02297 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49661 0.00000 0.00000 -0.49661 0.00000 0.00000 0.00000 -0.49661 0.00000 0.00000 -0.49661 0.00000 0.00000 0.00000 0.99322 0.00000 0.00000 0.99322 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17759E+00 :EFG002: EFG = -4.39176 *10**21 V / m**2 V20 TOT/SRF= -3.80338 -0.01416 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19588 0.00000 0.00000 2.19588 0.00000 0.00000 0.00000 2.19588 0.00000 0.00000 2.19588 0.00000 0.00000 0.00000 -4.39176 0.00000 0.00000 -4.39176 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10548E+00 :EFG003: EFG = -0.03783 *10**21 V / m**2 V20 TOT/SRF= -0.03276 -0.01072 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.01892 0.00000 0.00000 0.01892 0.00000 0.00000 0.00000 0.01892 0.00000 0.00000 0.01892 0.00000 0.00000 0.00000 -0.03783 0.00000 0.00000 -0.03783 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51449E+00 :EFG004: EFG = 1.30270 *10**21 V / m**2 V20 TOT/SRF= 1.12817 -0.01521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65135 0.00000 0.00000 -0.65135 0.00000 0.00000 0.00000 -0.65135 0.00000 0.00000 -0.65135 0.00000 0.00000 0.00000 1.30270 0.00000 0.00000 1.30270 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 795.468 0.000 0.000 795.468 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 99.757 0.000 0.000 -99.757 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4163721E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4163721E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898330E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898330E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312712E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312712E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105399E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105399E-01 :DEN : DENSITY INTEGRALS = -7306.503380 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51873 0.20513 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28750 -0.51873 -0.76877 v5,v5c,v5x -0.51971 0.20513 -0.72484 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14896 0.74866 -0.59971 v5,v5c,v5x 0.14896 0.74866 -0.59971 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4935 E(BOTTOM)= -3.531 E(TOP)= -3.456 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4914968 -3.4914968 -3.4851074 -3.4851074 -3.4822860 :EIG00006: -3.4808741 -2.5412521 -2.5385069 -2.1098661 -2.1097024 :EIG00011: -2.1089001 -2.1088996 -2.1085379 -2.1085379 -2.1084594 :EIG00016: -2.1084594 -2.1070716 -2.1070578 -1.3818616 -1.3254756 :EIG00021: -1.1456249 -1.1456249 -1.1416263 -1.1413132 -1.1413132 :EIG00026: -1.1165484 -0.4273584 -0.3423722 -0.0392212 -0.0392212 :EIG00031: -0.0337015 0.0033947 0.0699658 0.0699658 0.1102561 :EIG00036: 0.1566024 0.1953505 0.1953505 0.2379093 0.2825348 :EIG00041: 0.2825348 0.3496783 0.3757608 0.3981352 0.4219084 :EIG00046: 0.4219084 0.4441207 0.4998905 0.6151027 0.6151027 :EIG00051: 0.6699419 0.6776033 0.7191700 0.7198426 0.7794996 :EIG00056: 0.7977167 0.8169289 0.8669265 0.8669265 0.8749152 :EIG00061: 0.8779744 0.8779744 0.9236346 0.9290607 1.0158275 :EIG00066: 1.0246147 1.0246147 1.1679172 1.2417139 1.2549885 :EIG00071: 1.2549885 1.2790569 1.4459566 1.4483946 1.4512222 :EIG00076: 1.4512222 1.4624847 1.4624847 1.5028856 1.5632713 :EIG00081: 1.6046145 1.6794630 1.7254485 1.7284336 1.7284336 :EIG00086: 1.7946623 1.8117987 1.8117987 1.8268778 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180950 0.227023 2.00000000 :BAN00039: 39 0.206027 0.283884 2.00000000 :BAN00040: 40 0.227219 0.284778 2.00000000 :BAN00041: 41 0.262034 0.316482 2.00000000 :BAN00042: 42 0.284093 0.352229 2.00000000 :BAN00043: 43 0.287884 0.387457 2.00000000 :BAN00044: 44 0.290978 0.398142 2.00000000 :BAN00045: 45 0.347016 0.422396 1.91145701 :BAN00046: 46 0.347016 0.422396 1.87394530 :BAN00047: 47 0.376850 0.508658 0.11839749 :BAN00048: 48 0.377048 0.523050 0.09620021 :BAN00049: 49 0.468740 0.615103 0.00000000 :BAN00050: 50 0.468740 0.615103 0.00000000 :BAN00051: 51 0.659005 0.741040 0.00000000 :BAN00052: 52 0.675950 0.760234 0.00000000 :BAN00053: 53 0.716542 0.785651 0.00000000 Energy to separate low and high energystates: -0.11209 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89859 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49493 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059031 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3936 6.4426 6.1876 0.0280 2.1281 4.3145 0.0000 1.3109 1.2581 1.1926 2.4259 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0904 -0.3910 6.0631 -3.4468 0.0733 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3033 0.1664 0.3795 0.1997 6.1143 0.3302 0.0219 0.2467 :VZZ001: EFG INSIDE SPHERE 1 = 0.967928 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788700 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1708 1.591510.0138 0.0103 0.5472 1.0443 0.0000 2.0029 2.0048 2.0027 4.0034 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0837 -0.3476 0.0107 -0.5223 9.9573 -2.1086 0.0003 -2.3606 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0871 0.1771 1.5807 0.2035 0.0565 0.3120 0.0101 0.3281 :VZZ002: EFG INSIDE SPHERE 2 = -4.376775 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892904 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5350 5.6114 -1.1423 0.0056 -0.9328 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0800 0.1782 0.1359 0.0089 0.0652 :VZZ003: EFG INSIDE SPHERE 3 = -0.027605 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346714 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3412 0.0406 -1.1521 0.0117 -1.2816 0.0048 -1.3076 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1426 5.3196 0.0075 0.0096 0.1441 0.0019 0.1043 :VZZ004: EFG INSIDE SPHERE 4 = 1.326209 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.929266438 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3726072691 = 26.1875623881 sum_i Sigma_oo(i)*n(i)/2= 82.0048255045 *n/2= 82.0479731627 :EORB -0.687266170302 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.386010534 Ry :2S 001: 2S -59.311434591 Ry :2PP001: 2P* -51.013538099 Ry :2P 001: 2P -50.096124389 Ry :3S 001: 3S -5.979648965 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 620.154 0.000 0.000 -620.154 :1S 002: 1S -860.211892987 Ry :2S 002: 2S -108.345070848 Ry :2PP002: 2P* -96.701519125 Ry :2P 002: 2P -94.014248524 Ry :3S 002: 3S -13.102482870 Ry :3PP002: 3P* -9.191460073 Ry :3P 002: 3P -8.822423759 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 96.789 0.000 0.000 96.789 :1S 003: 1S -289.310583867 Ry :2S 003: 2S -29.514633917 Ry :2PP003: 2P* -23.843278661 Ry :2P 003: 2P -23.572243071 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777185303 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.979681 0.000000 14883.114485 14889.094166 :RTO002: 2 39.000590 0.000000 34991.542177 35030.542767 :RTO003: 3 61.133335 0.000000 6037.072061 6098.205396 :RTO004: 4 23.386773 0.000000 439.212995 462.599768 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8252313 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0580972 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878401 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929042 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467141 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8286389 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0578547 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7881381 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929223 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467654 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004949 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002769 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000181 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000385 :DIS : CHARGE DISTANCE ( 0.0004949 for atom 1 spin 1) 0.0002071 :BIG check (qbig,qrms,qtot) 0.165D-03 0.201D-03 0.207D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95699 DISTAN 0.0001514 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0001809 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.361D+01 :INFO : Number of Memory Steps 8 Skipping 158 :INFO : Reduction 1.0168 Expected 0.1831 Next 0.0853 All 1.0060 :INFO : Bounds 0.271D-01 0.200D+00 0.117D+01 0.271D-01 :DIRM : MEMORY 8/8 RESCALE 3.609 RED 1.017 PRED 0.183 NEXT 0.085 :INFO : DMIXM and Projections 0.271D-01 0.853D-01 :DIRP : |BROYD|= 0.718D-03 |PRATT|= 0.546D-04 ANGLE= 62.6 DEGREES :DIRB : |BROYD|= 0.138D-02 |PRATT|= 0.213D-03 ANGLE= 49.6 DEGREES MSEC1 MIXING SCHEME WITH 0.027 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8286072 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0579008 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7881369 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929239 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467348 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.915190 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.314 0.000 0.000 175.314 partial forces :FOR003: 3.ATOM 2.968 0.000 0.000 -2.968 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.314 partial forces :FCA003: 3.ATOM 0.000 0.000 -2.968 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.314000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -2.968000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE642:642. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39231E+00 :EFG001: EFG = 1.00103 *10**21 V / m**2 V20 TOT/SRF= 0.86691 -0.02300 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50051 0.00000 0.00000 -0.50051 0.00000 0.00000 0.00000 -0.50051 0.00000 0.00000 -0.50051 0.00000 0.00000 0.00000 1.00103 0.00000 0.00000 1.00103 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17760E+00 :EFG002: EFG = -4.39104 *10**21 V / m**2 V20 TOT/SRF= -3.80275 -0.01416 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19552 0.00000 0.00000 2.19552 0.00000 0.00000 0.00000 2.19552 0.00000 0.00000 2.19552 0.00000 0.00000 0.00000 -4.39104 0.00000 0.00000 -4.39104 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10548E+00 :EFG003: EFG = -0.04184 *10**21 V / m**2 V20 TOT/SRF= -0.03624 -0.01073 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02092 0.00000 0.00000 0.02092 0.00000 0.00000 0.00000 0.02092 0.00000 0.00000 0.02092 0.00000 0.00000 0.00000 -0.04184 0.00000 0.00000 -0.04184 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51449E+00 :EFG004: EFG = 1.30470 *10**21 V / m**2 V20 TOT/SRF= 1.12990 -0.01521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65235 0.00000 0.00000 -0.65235 0.00000 0.00000 0.00000 -0.65235 0.00000 0.00000 -0.65235 0.00000 0.00000 0.00000 1.30470 0.00000 0.00000 1.30470 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 796.044 0.000 0.000 796.044 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.142 0.000 0.000 -100.142 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4161703E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4161703E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898730E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898730E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312671E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312671E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105281E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105281E-01 :DEN : DENSITY INTEGRALS = -7306.503385 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51873 0.20511 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28750 -0.51873 -0.76877 v5,v5c,v5x -0.51973 0.20511 -0.72484 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14896 0.74867 -0.59971 v5,v5c,v5x 0.14896 0.74867 -0.59971 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4935 E(BOTTOM)= -3.531 E(TOP)= -3.456 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4915000 -3.4915000 -3.4851107 -3.4851107 -3.4822703 :EIG00006: -3.4808584 -2.5412525 -2.5385073 -2.1098607 -2.1096970 :EIG00011: -2.1088948 -2.1088943 -2.1085334 -2.1085334 -2.1084549 :EIG00016: -2.1084549 -2.1070671 -2.1070533 -1.3818713 -1.3254868 :EIG00021: -1.1456254 -1.1456254 -1.1416265 -1.1413138 -1.1413138 :EIG00026: -1.1165495 -0.4273568 -0.3423706 -0.0392288 -0.0392288 :EIG00031: -0.0337100 0.0033850 0.0699560 0.0699560 0.1102619 :EIG00036: 0.1566018 0.1953561 0.1953561 0.2379052 0.2825381 :EIG00041: 0.2825381 0.3496892 0.3757700 0.3981313 0.4219143 :EIG00046: 0.4219143 0.4441143 0.4998911 0.6151056 0.6151056 :EIG00051: 0.6699413 0.6776116 0.7191672 0.7198511 0.7794996 :EIG00056: 0.7977169 0.8169285 0.8669278 0.8669278 0.8749192 :EIG00061: 0.8779751 0.8779751 0.9236309 0.9290636 1.0158290 :EIG00066: 1.0246146 1.0246146 1.1679265 1.2417241 1.2549878 :EIG00071: 1.2549878 1.2790449 1.4459580 1.4483976 1.4512251 :EIG00076: 1.4512251 1.4624833 1.4624833 1.5028999 1.5632745 :EIG00081: 1.6046201 1.6794804 1.7254480 1.7284347 1.7284347 :EIG00086: 1.7946664 1.8117999 1.8117999 1.8268674 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180953 0.227025 2.00000000 :BAN00039: 39 0.206032 0.283891 2.00000000 :BAN00040: 40 0.227222 0.284785 2.00000000 :BAN00041: 41 0.262032 0.316483 2.00000000 :BAN00042: 42 0.284096 0.352239 2.00000000 :BAN00043: 43 0.287890 0.387465 2.00000000 :BAN00044: 44 0.290981 0.398138 2.00000000 :BAN00045: 45 0.347023 0.422402 1.91144649 :BAN00046: 46 0.347023 0.422402 1.87395382 :BAN00047: 47 0.376857 0.508663 0.11839012 :BAN00048: 48 0.377056 0.523053 0.09620957 :BAN00049: 49 0.468741 0.615106 0.00000000 :BAN00050: 50 0.468741 0.615106 0.00000000 :BAN00051: 51 0.659013 0.741040 0.00000000 :BAN00052: 52 0.675958 0.760231 0.00000000 :BAN00053: 53 0.716541 0.785650 0.00000000 Energy to separate low and high energystates: -0.11210 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89860 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49493 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059016 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3936 6.4426 6.1876 0.0280 2.1281 4.3145 0.0000 1.3109 1.2582 1.1927 2.4259 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0904 -0.3910 6.0631 -3.4468 0.0733 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3033 0.1664 0.3795 0.1997 6.1143 0.3302 0.0219 0.2467 :VZZ001: EFG INSIDE SPHERE 1 = 0.973338 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788709 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1708 1.591510.0138 0.0103 0.5472 1.0443 0.0000 2.0029 2.0048 2.0027 4.0034 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0837 -0.3476 0.0107 -0.5223 9.9573 -2.1086 0.0003 -2.3607 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0871 0.1771 1.5807 0.2035 0.0565 0.3120 0.0101 0.3281 :VZZ002: EFG INSIDE SPHERE 2 = -4.376027 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892904 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5350 5.6114 -1.1423 0.0056 -0.9328 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0800 0.1782 0.1359 0.0089 0.0652 :VZZ003: EFG INSIDE SPHERE 3 = -0.028065 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346730 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3412 0.0406 -1.1520 0.0117 -1.2816 0.0048 -1.3076 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1426 5.3196 0.0075 0.0096 0.1441 0.0019 0.1043 :VZZ004: EFG INSIDE SPHERE 4 = 1.326298 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.929197902 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3726072691 = 26.1875623881 sum_i Sigma_oo(i)*n(i)/2= 82.0048255045 *n/2= 82.0479731627 :EORB -0.687266170302 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.386008576 Ry :2S 001: 2S -59.311442353 Ry :2PP001: 2P* -51.013544844 Ry :2P 001: 2P -50.096131212 Ry :3S 001: 3S -5.979646563 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 620.361 0.000 0.000 -620.361 :1S 002: 1S -860.211884865 Ry :2S 002: 2S -108.345061956 Ry :2PP002: 2P* -96.701510304 Ry :2P 002: 2P -94.014239697 Ry :3S 002: 3S -13.102477894 Ry :3PP002: 3P* -9.191455111 Ry :3P 002: 3P -8.822418888 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.130 0.000 0.000 97.130 :1S 003: 1S -289.310599144 Ry :2S 003: 2S -29.514639016 Ry :2PP003: 2P* -23.843284896 Ry :2P 003: 2P -23.572249241 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777202196 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.979650 0.000000 14883.116559 14889.096209 :RTO002: 2 39.000617 0.000000 34991.542884 35030.543501 :RTO003: 3 61.133341 0.000000 6037.072169 6098.205510 :RTO004: 4 23.386843 0.000000 439.212996 462.599840 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8252121 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0580820 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878495 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929035 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467302 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8286072 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0579008 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7881369 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929239 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467348 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004315 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002675 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000182 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000162 :DIS : CHARGE DISTANCE ( 0.0004315 for atom 1 spin 1) 0.0001834 :BIG check (qbig,qrms,qtot) 0.144D-03 0.180D-03 0.183D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95732 DISTAN 0.0001336 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0001581 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.356D+01 :INFO : Number of Memory Steps 8 Skipping 159 :INFO : Reduction 0.8780 Expected 0.0853 Next 0.0965 All 0.8743 :INFO : Bounds 0.310D-01 0.200D+00 0.104D+01 0.310D-01 :DIRM : MEMORY 8/8 RESCALE 3.564 RED 0.878 PRED 0.085 NEXT 0.096 :INFO : DMIXM and Projections 0.310D-01 0.965D-01 :DIRP : |BROYD|= 0.916D-04 |PRATT|= 0.544D-04 ANGLE= 46.6 DEGREES :DIRB : |BROYD|= 0.243D-03 |PRATT|= 0.213D-03 ANGLE= 30.9 DEGREES MSEC1 MIXING SCHEME WITH 0.031 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8286085 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0579089 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7881275 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929256 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467338 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.915192 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.683 0.000 0.000 175.683 partial forces :FOR003: 3.ATOM 3.012 0.000 0.000 -3.012 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.683 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.012 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.683000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.012000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE643:643. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39231E+00 :EFG001: EFG = 1.00009 *10**21 V / m**2 V20 TOT/SRF= 0.86610 -0.02301 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50004 0.00000 0.00000 -0.50004 0.00000 0.00000 0.00000 -0.50004 0.00000 0.00000 -0.50004 0.00000 0.00000 0.00000 1.00009 0.00000 0.00000 1.00009 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17759E+00 :EFG002: EFG = -4.39030 *10**21 V / m**2 V20 TOT/SRF= -3.80211 -0.01416 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19515 0.00000 0.00000 2.19515 0.00000 0.00000 0.00000 2.19515 0.00000 0.00000 2.19515 0.00000 0.00000 0.00000 -4.39030 0.00000 0.00000 -4.39030 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10548E+00 :EFG003: EFG = -0.04201 *10**21 V / m**2 V20 TOT/SRF= -0.03638 -0.01073 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02100 0.00000 0.00000 0.02100 0.00000 0.00000 0.00000 0.02100 0.00000 0.00000 0.02100 0.00000 0.00000 0.00000 -0.04201 0.00000 0.00000 -0.04201 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51450E+00 :EFG004: EFG = 1.30479 *10**21 V / m**2 V20 TOT/SRF= 1.12998 -0.01521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65239 0.00000 0.00000 -0.65239 0.00000 0.00000 0.00000 -0.65239 0.00000 0.00000 -0.65239 0.00000 0.00000 0.00000 1.30479 0.00000 0.00000 1.30479 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 796.148 0.000 0.000 796.148 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.331 0.000 0.000 -100.331 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4161446E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4161446E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898869E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898869E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312649E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312649E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105282E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105282E-01 :DEN : DENSITY INTEGRALS = -7306.502861 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51873 0.20511 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28750 -0.51873 -0.76877 v5,v5c,v5x -0.51973 0.20511 -0.72484 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14896 0.74867 -0.59971 v5,v5c,v5x 0.14896 0.74867 -0.59971 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4935 E(BOTTOM)= -3.531 E(TOP)= -3.456 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4915052 -3.4915052 -3.4851158 -3.4851158 -3.4822691 :EIG00006: -3.4808572 -2.5412507 -2.5385055 -2.1098675 -2.1097038 :EIG00011: -2.1089016 -2.1089012 -2.1085403 -2.1085403 -2.1084619 :EIG00016: -2.1084619 -2.1070741 -2.1070603 -1.3818694 -1.3254849 :EIG00021: -1.1456236 -1.1456236 -1.1416249 -1.1413120 -1.1413120 :EIG00026: -1.1165478 -0.4273606 -0.3423744 -0.0392266 -0.0392266 :EIG00031: -0.0337088 0.0033866 0.0699580 0.0699580 0.1102597 :EIG00036: 0.1565981 0.1953540 0.1953540 0.2379001 0.2825353 :EIG00041: 0.2825353 0.3496892 0.3757698 0.3981259 0.4219124 :EIG00046: 0.4219124 0.4441085 0.4998894 0.6151033 0.6151033 :EIG00051: 0.6699398 0.6776123 0.7191643 0.7198516 0.7795010 :EIG00056: 0.7977178 0.8169297 0.8669284 0.8669284 0.8749193 :EIG00061: 0.8779758 0.8779758 0.9236315 0.9290630 1.0158293 :EIG00066: 1.0246128 1.0246128 1.1679261 1.2417223 1.2549865 :EIG00071: 1.2549865 1.2790452 1.4459550 1.4483953 1.4512240 :EIG00076: 1.4512240 1.4624828 1.4624828 1.5029003 1.5632738 :EIG00081: 1.6046209 1.6794816 1.7254474 1.7284339 1.7284339 :EIG00086: 1.7946692 1.8117983 1.8117983 1.8268661 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180951 0.227022 2.00000000 :BAN00039: 39 0.206030 0.283889 2.00000000 :BAN00040: 40 0.227218 0.284783 2.00000000 :BAN00041: 41 0.262028 0.316479 2.00000000 :BAN00042: 42 0.284093 0.352238 2.00000000 :BAN00043: 43 0.287888 0.387465 2.00000000 :BAN00044: 44 0.290979 0.398133 2.00000000 :BAN00045: 45 0.347022 0.422400 1.91144273 :BAN00046: 46 0.347022 0.422400 1.87395681 :BAN00047: 47 0.376856 0.508661 0.11838804 :BAN00048: 48 0.377054 0.523051 0.09621242 :BAN00049: 49 0.468738 0.615103 0.00000000 :BAN00050: 50 0.468738 0.615103 0.00000000 :BAN00051: 51 0.659014 0.741039 0.00000000 :BAN00052: 52 0.675959 0.760231 0.00000000 :BAN00053: 53 0.716539 0.785650 0.00000000 Energy to separate low and high energystates: -0.11209 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89860 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49493 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059017 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3936 6.4426 6.1876 0.0280 2.1281 4.3145 0.0000 1.3109 1.2582 1.1927 2.4258 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0904 -0.3910 6.0631 -3.4468 0.0733 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3033 0.1664 0.3795 0.1997 6.1143 0.3302 0.0219 0.2467 :VZZ001: EFG INSIDE SPHERE 1 = 0.975131 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788717 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1708 1.591510.0138 0.0103 0.5472 1.0443 0.0000 2.0029 2.0048 2.0027 4.0034 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0837 -0.3476 0.0107 -0.5223 9.9573 -2.1086 0.0003 -2.3607 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0871 0.1771 1.5807 0.2035 0.0565 0.3120 0.0101 0.3281 :VZZ002: EFG INSIDE SPHERE 2 = -4.375967 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892901 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5350 5.6114 -1.1423 0.0056 -0.9328 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0800 0.1782 0.1359 0.0089 0.0652 :VZZ003: EFG INSIDE SPHERE 3 = -0.028111 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346730 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3412 0.0406 -1.1521 0.0117 -1.2816 0.0048 -1.3076 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1426 5.3196 0.0075 0.0096 0.1441 0.0019 0.1043 :VZZ004: EFG INSIDE SPHERE 4 = 1.326350 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.929393283 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3726072691 = 26.1875623881 sum_i Sigma_oo(i)*n(i)/2= 82.0048255045 *n/2= 82.0479731627 :EORB -0.687266170302 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.386012566 Ry :2S 001: 2S -59.311447550 Ry :2PP001: 2P* -51.013549928 Ry :2P 001: 2P -50.096136305 Ry :3S 001: 3S -5.979649746 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 620.434 0.000 0.000 -620.434 :1S 002: 1S -860.211891978 Ry :2S 002: 2S -108.345068663 Ry :2PP002: 2P* -96.701517048 Ry :2P 002: 2P -94.014246436 Ry :3S 002: 3S -13.102484951 Ry :3PP002: 3P* -9.191462159 Ry :3P 002: 3P -8.822425940 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.261 0.000 0.000 97.261 :1S 003: 1S -289.310597958 Ry :2S 003: 2S -29.514637251 Ry :2PP003: 2P* -23.843283199 Ry :2P 003: 2P -23.572247541 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777202428 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.979641 0.000000 14883.116761 14889.096401 :RTO002: 2 39.000726 0.000000 34991.542905 35030.543631 :RTO003: 3 61.133331 0.000000 6037.072179 6098.205510 :RTO004: 4 23.386851 0.000000 439.212999 462.599850 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8251974 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0580839 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878575 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929011 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467301 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8286085 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0579089 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7881275 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929256 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467338 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004171 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002521 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000209 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000202 :DIS : CHARGE DISTANCE ( 0.0004171 for atom 1 spin 1) 0.0001776 :BIG check (qbig,qrms,qtot) 0.139D-03 0.173D-03 0.178D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95729 DISTAN 0.0001275 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0001516 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.367D+01 :INFO : Number of Memory Steps 8 Skipping 160 :INFO : Reduction 0.9566 Expected 0.0965 Next 0.3884 All 0.9585 :INFO : Bounds 0.324D-01 0.200D+00 0.257D+00 0.324D-01 :DIRM : MEMORY 8/8 RESCALE 3.673 RED 0.957 PRED 0.096 NEXT 0.388 :INFO : DMIXM and Projections 0.324D-01 0.388D+00 :DIRP : |BROYD|= 0.168D-02 |PRATT|= 0.558D-04 ANGLE= 46.4 DEGREES :DIRB : |BROYD|= 0.451D-02 |PRATT|= 0.213D-03 ANGLE= 28.8 DEGREES MSEC1 MIXING SCHEME WITH 0.032 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8286574 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0580257 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879855 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929439 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467162 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.915192 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.714 0.000 0.000 175.714 partial forces :FOR003: 3.ATOM 3.070 0.000 0.000 -3.070 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.714 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.070 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.714000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.070000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE644:644. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39237E+00 :EFG001: EFG = 0.97556 *10**21 V / m**2 V20 TOT/SRF= 0.84486 -0.02315 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48778 0.00000 0.00000 -0.48778 0.00000 0.00000 0.00000 -0.48778 0.00000 0.00000 -0.48778 0.00000 0.00000 0.00000 0.97556 0.00000 0.00000 0.97556 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17757E+00 :EFG002: EFG = -4.37200 *10**21 V / m**2 V20 TOT/SRF= -3.78626 -0.01410 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.18600 0.00000 0.00000 2.18600 0.00000 0.00000 0.00000 2.18600 0.00000 0.00000 2.18600 0.00000 0.00000 0.00000 -4.37200 0.00000 0.00000 -4.37200 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10546E+00 :EFG003: EFG = -0.04253 *10**21 V / m**2 V20 TOT/SRF= -0.03683 -0.01076 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02127 0.00000 0.00000 0.02127 0.00000 0.00000 0.00000 0.02127 0.00000 0.00000 0.02127 0.00000 0.00000 0.00000 -0.04253 0.00000 0.00000 -0.04253 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51447E+00 :EFG004: EFG = 1.30585 *10**21 V / m**2 V20 TOT/SRF= 1.13090 -0.01519 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65293 0.00000 0.00000 -0.65293 0.00000 0.00000 0.00000 -0.65293 0.00000 0.00000 -0.65293 0.00000 0.00000 0.00000 1.30585 0.00000 0.00000 1.30585 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 795.781 0.000 0.000 795.781 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 102.292 0.000 0.000 -102.292 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4156954E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4156954E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901726E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901726E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312299E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312299E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105429E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105429E-01 :DEN : DENSITY INTEGRALS = -7306.494311 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51870 0.20509 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28749 -0.51870 -0.76880 v5,v5c,v5x -0.51974 0.20509 -0.72484 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14894 0.74864 -0.59970 v5,v5c,v5x 0.14894 0.74864 -0.59970 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4935 E(BOTTOM)= -3.531 E(TOP)= -3.456 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4915626 -3.4915626 -3.4851737 -3.4851737 -3.4822171 :EIG00006: -3.4808052 -2.5412748 -2.5385297 -2.1099334 -2.1097697 :EIG00011: -2.1089686 -2.1089681 -2.1086116 -2.1086116 -2.1085332 :EIG00016: -2.1085332 -2.1071465 -2.1071327 -1.3819166 -1.3255342 :EIG00021: -1.1456480 -1.1456480 -1.1416477 -1.1413366 -1.1413366 :EIG00026: -1.1165717 -0.4273666 -0.3423957 -0.0392710 -0.0392710 :EIG00031: -0.0337526 0.0033389 0.0699108 0.0699108 0.1102544 :EIG00036: 0.1565748 0.1953660 0.1953660 0.2378617 0.2825394 :EIG00041: 0.2825394 0.3497309 0.3757884 0.3980738 0.4219215 :EIG00046: 0.4219215 0.4440452 0.4998621 0.6150878 0.6150878 :EIG00051: 0.6699327 0.6776022 0.7191442 0.7198436 0.7794728 :EIG00056: 0.7976950 0.8169015 0.8669124 0.8669124 0.8748921 :EIG00061: 0.8779556 0.8779556 0.9236129 0.9290787 1.0158360 :EIG00066: 1.0245927 1.0245927 1.1679137 1.2417004 1.2549663 :EIG00071: 1.2549663 1.2790116 1.4459440 1.4483987 1.4512295 :EIG00076: 1.4512295 1.4624583 1.4624583 1.5028962 1.5632816 :EIG00081: 1.6046215 1.6794819 1.7254560 1.7284275 1.7284275 :EIG00086: 1.7946403 1.8117787 1.8117787 1.8268766 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180955 0.227013 2.00000000 :BAN00039: 39 0.206037 0.283895 2.00000000 :BAN00040: 40 0.227214 0.284777 2.00000000 :BAN00041: 41 0.261998 0.316459 2.00000000 :BAN00042: 42 0.284097 0.352273 2.00000000 :BAN00043: 43 0.287910 0.387478 2.00000000 :BAN00044: 44 0.290969 0.398081 2.00000000 :BAN00045: 45 0.347037 0.422409 1.91136521 :BAN00046: 46 0.347037 0.422409 1.87397860 :BAN00047: 47 0.376870 0.508647 0.11837663 :BAN00048: 48 0.377068 0.523031 0.09627957 :BAN00049: 49 0.468719 0.615088 0.00000000 :BAN00050: 50 0.468719 0.615088 0.00000000 :BAN00051: 51 0.659002 0.741031 0.00000000 :BAN00052: 52 0.675948 0.760218 0.00000000 :BAN00053: 53 0.716543 0.785633 0.00000000 Energy to separate low and high energystates: -0.11213 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89859 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49492 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.058923 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3936 6.4426 6.1875 0.0280 2.1281 4.3145 0.0000 1.3106 1.2585 1.1929 2.4254 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0904 -0.3911 6.0631 -3.4469 0.0733 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3033 0.1664 0.3794 0.1997 6.1143 0.3302 0.0219 0.2467 :VZZ001: EFG INSIDE SPHERE 1 = 1.007410 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788822 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591610.0138 0.0103 0.5472 1.0444 0.0000 2.0029 2.0048 2.0027 4.0034 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0838 -0.3476 0.0107 -0.5224 9.9573 -2.1086 0.0003 -2.3608 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0871 0.1771 1.5808 0.2034 0.0565 0.3121 0.0101 0.3281 :VZZ002: EFG INSIDE SPHERE 2 = -4.377441 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892905 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5350 5.6114 -1.1423 0.0056 -0.9328 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0800 0.1782 0.1359 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.028898 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346763 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3412 0.0406 -1.1520 0.0117 -1.2816 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1426 5.3196 0.0075 0.0096 0.1441 0.0019 0.1042 :VZZ004: EFG INSIDE SPHERE 4 = 1.326188 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.932299355 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3726072691 = 26.1875623881 sum_i Sigma_oo(i)*n(i)/2= 82.0048255045 *n/2= 82.0479731627 :EORB -0.687266170302 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.386101602 Ry :2S 001: 2S -59.311546899 Ry :2PP001: 2P* -51.013649257 Ry :2P 001: 2P -50.096235613 Ry :3S 001: 3S -5.979676213 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 620.609 0.000 0.000 -620.609 :1S 002: 1S -860.211971743 Ry :2S 002: 2S -108.345140400 Ry :2PP002: 2P* -96.701589696 Ry :2P 002: 2P -94.014318964 Ry :3S 002: 3S -13.102556785 Ry :3PP002: 3P* -9.191533844 Ry :3P 002: 3P -8.822497616 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 98.713 0.000 0.000 98.713 :1S 003: 1S -289.310634957 Ry :2S 003: 2S -29.514666588 Ry :2PP003: 2P* -23.843313484 Ry :2P 003: 2P -23.572277772 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777278430 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.979152 0.000000 14883.120152 14889.099304 :RTO002: 2 39.001776 0.000000 34991.543141 35030.544917 :RTO003: 3 61.133379 0.000000 6037.072365 6098.205744 :RTO004: 4 23.386987 0.000000 439.213036 462.600023 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8251031 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0579893 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879621 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929051 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467635 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8286574 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0580257 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879855 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929439 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467162 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001169 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000505 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000383 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000758 :DIS : CHARGE DISTANCE ( 0.0001169 for atom 1 spin 1) 0.0000703 :BIG check (qbig,qrms,qtot) 0.390D-04 0.541D-04 0.703D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95657 DISTAN 0.0000977 :CHARG: CLM CHARGE TOTAL 4.31736 DISTAN 0.0000487 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.343D+01 :INFO : Number of Memory Steps 8 Skipping 161 :INFO : Reduction 0.5879 Expected 0.3884 Next 0.9957 All 0.3643 :INFO : Bounds 0.647D-01 0.200D+00 0.100D+00 0.647D-01 :DIRM : MEMORY 8/8 RESCALE 3.430 RED 0.588 PRED 0.388 NEXT 0.996 :INFO : DMIXM and Projections 0.647D-01 0.996D+00 :DIRP : |BROYD|= 0.757D-04 |PRATT|= 0.800D-04 ANGLE= 43.8 DEGREES :DIRB : |BROYD|= 0.183D-03 |PRATT|= 0.155D-03 ANGLE= 32.6 DEGREES MSEC1 MIXING SCHEME WITH 0.065 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8286647 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0580251 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879810 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929421 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467195 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.915156 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.172 0.000 0.000 175.172 partial forces :FOR003: 3.ATOM 3.579 0.000 0.000 -3.579 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.172 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.579 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.172000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.579000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE645:645. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39238E+00 :EFG001: EFG = 0.97437 *10**21 V / m**2 V20 TOT/SRF= 0.84383 -0.02316 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48719 0.00000 0.00000 -0.48719 0.00000 0.00000 0.00000 -0.48719 0.00000 0.00000 -0.48719 0.00000 0.00000 0.00000 0.97437 0.00000 0.00000 0.97437 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17757E+00 :EFG002: EFG = -4.37255 *10**21 V / m**2 V20 TOT/SRF= -3.78674 -0.01409 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.18628 0.00000 0.00000 2.18628 0.00000 0.00000 0.00000 2.18628 0.00000 0.00000 2.18628 0.00000 0.00000 0.00000 -4.37255 0.00000 0.00000 -4.37255 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10545E+00 :EFG003: EFG = -0.04249 *10**21 V / m**2 V20 TOT/SRF= -0.03679 -0.01076 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02124 0.00000 0.00000 0.02124 0.00000 0.00000 0.00000 0.02124 0.00000 0.00000 0.02124 0.00000 0.00000 0.00000 -0.04249 0.00000 0.00000 -0.04249 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51446E+00 :EFG004: EFG = 1.30592 *10**21 V / m**2 V20 TOT/SRF= 1.13096 -0.01519 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65296 0.00000 0.00000 -0.65296 0.00000 0.00000 0.00000 -0.65296 0.00000 0.00000 -0.65296 0.00000 0.00000 0.00000 1.30592 0.00000 0.00000 1.30592 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 795.799 0.000 0.000 795.799 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 102.067 0.000 0.000 -102.067 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4156443E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4156443E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901594E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901594E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312302E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312302E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105430E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105430E-01 :DEN : DENSITY INTEGRALS = -7306.494458 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51870 0.20509 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28750 -0.51870 -0.76880 v5,v5c,v5x -0.51975 0.20509 -0.72484 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14894 0.74864 -0.59970 v5,v5c,v5x 0.14894 0.74864 -0.59970 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4935 E(BOTTOM)= -3.531 E(TOP)= -3.456 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4915630 -3.4915630 -3.4851741 -3.4851741 -3.4822113 :EIG00006: -3.4807993 -2.5412782 -2.5385331 -2.1099320 -2.1097684 :EIG00011: -2.1089673 -2.1089668 -2.1086105 -2.1086105 -2.1085321 :EIG00016: -2.1085321 -2.1071455 -2.1071317 -1.3819165 -1.3255335 :EIG00021: -1.1456513 -1.1456513 -1.1416511 -1.1413399 -1.1413399 :EIG00026: -1.1165748 -0.4273652 -0.3423944 -0.0392713 -0.0392713 :EIG00031: -0.0337526 0.0033393 0.0699112 0.0699112 0.1102555 :EIG00036: 0.1565750 0.1953688 0.1953688 0.2378612 0.2825417 :EIG00041: 0.2825417 0.3497354 0.3757916 0.3980729 0.4219242 :EIG00046: 0.4219242 0.4440443 0.4998623 0.6150896 0.6150896 :EIG00051: 0.6699335 0.6776022 0.7191444 0.7198445 0.7794700 :EIG00056: 0.7976929 0.8168989 0.8669106 0.8669106 0.8748912 :EIG00061: 0.8779538 0.8779538 0.9236113 0.9290802 1.0158368 :EIG00066: 1.0245929 1.0245929 1.1679130 1.2417006 1.2549660 :EIG00071: 1.2549660 1.2790088 1.4459456 1.4484008 1.4512308 :EIG00076: 1.4512308 1.4624581 1.4624581 1.5028961 1.5632817 :EIG00081: 1.6046203 1.6794821 1.7254570 1.7284282 1.7284282 :EIG00086: 1.7946364 1.8117787 1.8117787 1.8268794 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180957 0.227015 2.00000000 :BAN00039: 39 0.206040 0.283897 2.00000000 :BAN00040: 40 0.227216 0.284778 2.00000000 :BAN00041: 41 0.261998 0.316460 2.00000000 :BAN00042: 42 0.284099 0.352277 2.00000000 :BAN00043: 43 0.287912 0.387481 2.00000000 :BAN00044: 44 0.290969 0.398080 2.00000000 :BAN00045: 45 0.347040 0.422412 1.91136100 :BAN00046: 46 0.347040 0.422412 1.87397935 :BAN00047: 47 0.376873 0.508649 0.11837532 :BAN00048: 48 0.377071 0.523032 0.09628433 :BAN00049: 49 0.468721 0.615090 0.00000000 :BAN00050: 50 0.468721 0.615090 0.00000000 :BAN00051: 51 0.659002 0.741032 0.00000000 :BAN00052: 52 0.675948 0.760218 0.00000000 :BAN00053: 53 0.716544 0.785632 0.00000000 Energy to separate low and high energystates: -0.11214 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89859 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49473 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.060875 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3936 6.4424 6.1898 0.0280 2.1280 4.3144 0.0000 1.3101 1.2565 1.1919 2.4313 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0904 -0.3911 6.0631 -3.4469 0.0733 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3032 0.1665 0.3792 0.1995 6.1165 0.3302 0.0219 0.2466 :VZZ001: EFG INSIDE SPHERE 1 = 0.872971 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788134 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1708 1.590910.0138 0.0104 0.5471 1.0438 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0838 -0.3476 0.0107 -0.5224 9.9573 -2.1086 0.0003 -2.3608 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1769 1.5802 0.2032 0.0565 0.3120 0.0101 0.3282 :VZZ002: EFG INSIDE SPHERE 2 = -4.402590 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892752 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1837 0.0098 1.9025 3.8054 0.0000 0.0234 0.0320 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5350 5.6114 -1.1423 0.0056 -0.9328 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0960 0.0965 0.0798 0.1781 0.1355 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.030164 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346703 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3412 0.0406 -1.1520 0.0117 -1.2816 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1420 5.3196 0.0075 0.0096 0.1436 0.0019 0.1040 :VZZ004: EFG INSIDE SPHERE 4 = 1.326318 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.933747005 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3951803775 = 26.1899073285 sum_i Sigma_oo(i)*n(i)/2= 82.0195640236 *n/2= 82.0400265528 :EORB -0.682779854084 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.386095972 Ry :2S 001: 2S -59.311543172 Ry :2PP001: 2P* -51.013645261 Ry :2P 001: 2P -50.096231641 Ry :3S 001: 3S -5.979674589 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 620.622 0.000 0.000 -620.622 :1S 002: 1S -860.211968799 Ry :2S 002: 2S -108.345137776 Ry :2PP002: 2P* -96.701586998 Ry :2P 002: 2P -94.014316276 Ry :3S 002: 3S -13.102555558 Ry :3PP002: 3P* -9.191532634 Ry :3P 002: 3P -8.822496434 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 98.563 0.000 0.000 98.563 :1S 003: 1S -289.310639600 Ry :2S 003: 2S -29.514671116 Ry :2PP003: 2P* -23.843318034 Ry :2P 003: 2P -23.572282320 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777269501 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.978253 0.000000 14883.120069 14889.098321 :RTO002: 2 38.999956 0.000000 34991.543030 35030.542986 :RTO003: 3 61.133095 0.000000 6037.072366 6098.205460 :RTO004: 4 23.386838 0.000000 439.213026 462.599863 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8230002 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0599419 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7872749 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8927515 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467029 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8286647 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0580251 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879810 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929421 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467195 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014467 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006664 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001523 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000418 :DIS : CHARGE DISTANCE ( 0.0014467 for atom 1 spin 1) 0.0005768 :BIG check (qbig,qrms,qtot) 0.482D-03 0.566D-03 0.577D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95653 DISTAN 0.0002086 :CHARG: CLM CHARGE TOTAL 4.31736 DISTAN 0.0004586 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.351D+01 :INFO : Number of Memory Steps 8 Skipping 162 :INFO : Reduction 6.8226 Expected 0.9957 Next 0.1236 All 8.0776 :INFO : Bounds 0.324D-01 0.200D+00 0.809D+00 0.324D-01 :DIRM : MEMORY 8/8 RESCALE 3.514 RED 6.823 PRED 0.996 NEXT 0.124 :INFO : DMIXM and Projections 0.324D-01 0.124D+00 :DIRP : |BROYD|= 0.419D-04 |PRATT|= 0.874D-04 ANGLE= 112.6 DEGREES :DIRB : |BROYD|= 0.947D-04 |PRATT|= 0.628D-03 ANGLE= 94.1 DEGREES MSEC1 MIXING SCHEME WITH 0.032 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8286614 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0580252 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879833 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929430 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467178 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.912154 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.177 0.000 0.000 175.177 partial forces :FOR003: 3.ATOM 3.504 0.000 0.000 -3.504 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.177 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.504 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.177000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.504000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE646:646. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39238E+00 :EFG001: EFG = 0.97491 *10**21 V / m**2 V20 TOT/SRF= 0.84429 -0.02315 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48745 0.00000 0.00000 -0.48745 0.00000 0.00000 0.00000 -0.48745 0.00000 0.00000 -0.48745 0.00000 0.00000 0.00000 0.97491 0.00000 0.00000 0.97491 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17757E+00 :EFG002: EFG = -4.37222 *10**21 V / m**2 V20 TOT/SRF= -3.78645 -0.01410 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.18611 0.00000 0.00000 2.18611 0.00000 0.00000 0.00000 2.18611 0.00000 0.00000 2.18611 0.00000 0.00000 0.00000 -4.37222 0.00000 0.00000 -4.37222 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10545E+00 :EFG003: EFG = -0.04250 *10**21 V / m**2 V20 TOT/SRF= -0.03681 -0.01076 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02125 0.00000 0.00000 0.02125 0.00000 0.00000 0.00000 0.02125 0.00000 0.00000 0.02125 0.00000 0.00000 0.00000 -0.04250 0.00000 0.00000 -0.04250 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51447E+00 :EFG004: EFG = 1.30588 *10**21 V / m**2 V20 TOT/SRF= 1.13092 -0.01519 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65294 0.00000 0.00000 -0.65294 0.00000 0.00000 0.00000 -0.65294 0.00000 0.00000 -0.65294 0.00000 0.00000 0.00000 1.30588 0.00000 0.00000 1.30588 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 795.782 0.000 0.000 795.782 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 102.184 0.000 0.000 -102.184 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4156698E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4156698E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901676E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901676E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312302E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312302E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105429E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105429E-01 :DEN : DENSITY INTEGRALS = -7306.494348 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51870 0.20509 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28749 -0.51870 -0.76880 v5,v5c,v5x -0.51974 0.20509 -0.72484 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14894 0.74864 -0.59970 v5,v5c,v5x 0.14894 0.74864 -0.59970 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4935 E(BOTTOM)= -3.531 E(TOP)= -3.456 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4915631 -3.4915631 -3.4851742 -3.4851742 -3.4822145 :EIG00006: -3.4808025 -2.5412764 -2.5385313 -2.1099328 -2.1097691 :EIG00011: -2.1089680 -2.1089676 -2.1086112 -2.1086112 -2.1085327 :EIG00016: -2.1085327 -2.1071461 -2.1071323 -1.3819167 -1.3255340 :EIG00021: -1.1456497 -1.1456497 -1.1416494 -1.1413382 -1.1413382 :EIG00026: -1.1165732 -0.4273658 -0.3423950 -0.0392713 -0.0392713 :EIG00031: -0.0337527 0.0033389 0.0699108 0.0699108 0.1102550 :EIG00036: 0.1565749 0.1953673 0.1953673 0.2378613 0.2825405 :EIG00041: 0.2825405 0.3497329 0.3757898 0.3980731 0.4219227 :EIG00046: 0.4219227 0.4440445 0.4998622 0.6150886 0.6150886 :EIG00051: 0.6699332 0.6776021 0.7191442 0.7198440 0.7794714 :EIG00056: 0.7976940 0.8169002 0.8669115 0.8669115 0.8748916 :EIG00061: 0.8779547 0.8779547 0.9236121 0.9290794 1.0158364 :EIG00066: 1.0245928 1.0245928 1.1679134 1.2417005 1.2549662 :EIG00071: 1.2549662 1.2790103 1.4459447 1.4483998 1.4512301 :EIG00076: 1.4512301 1.4624582 1.4624582 1.5028961 1.5632818 :EIG00081: 1.6046209 1.6794819 1.7254566 1.7284279 1.7284279 :EIG00086: 1.7946384 1.8117787 1.8117787 1.8268780 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180956 0.227014 2.00000000 :BAN00039: 39 0.206038 0.283896 2.00000000 :BAN00040: 40 0.227215 0.284777 2.00000000 :BAN00041: 41 0.261998 0.316459 2.00000000 :BAN00042: 42 0.284098 0.352275 2.00000000 :BAN00043: 43 0.287911 0.387480 2.00000000 :BAN00044: 44 0.290969 0.398080 2.00000000 :BAN00045: 45 0.347038 0.422410 1.91136381 :BAN00046: 46 0.347038 0.422410 1.87398032 :BAN00047: 47 0.376871 0.508648 0.11837708 :BAN00048: 48 0.377069 0.523032 0.09628241 :BAN00049: 49 0.468720 0.615089 0.00000000 :BAN00050: 50 0.468720 0.615089 0.00000000 :BAN00051: 51 0.659002 0.741031 0.00000000 :BAN00052: 52 0.675948 0.760218 0.00000000 :BAN00053: 53 0.716543 0.785632 0.00000000 Energy to separate low and high energystates: -0.11214 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89859 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49473 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.060881 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3936 6.4424 6.1898 0.0280 2.1280 4.3144 0.0000 1.3101 1.2565 1.1919 2.4313 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0904 -0.3911 6.0631 -3.4469 0.0733 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3032 0.1665 0.3792 0.1995 6.1165 0.3302 0.0219 0.2466 :VZZ001: EFG INSIDE SPHERE 1 = 0.872023 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788133 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1708 1.590910.0138 0.0104 0.5471 1.0438 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0838 -0.3476 0.0107 -0.5224 9.9573 -2.1086 0.0003 -2.3608 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1769 1.5802 0.2032 0.0565 0.3120 0.0101 0.3282 :VZZ002: EFG INSIDE SPHERE 2 = -4.402472 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892749 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1837 0.0098 1.9025 3.8054 0.0000 0.0234 0.0320 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5350 5.6114 -1.1423 0.0056 -0.9328 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0960 0.0965 0.0798 0.1781 0.1355 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.030171 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346705 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3412 0.0406 -1.1520 0.0117 -1.2816 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1420 5.3196 0.0075 0.0096 0.1436 0.0019 0.1040 :VZZ004: EFG INSIDE SPHERE 4 = 1.326342 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.933776863 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3951803775 = 26.1899073285 sum_i Sigma_oo(i)*n(i)/2= 82.0195640236 *n/2= 82.0400265528 :EORB -0.682779854084 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.386099860 Ry :2S 001: 2S -59.311545896 Ry :2PP001: 2P* -51.013648155 Ry :2P 001: 2P -50.096234520 Ry :3S 001: 3S -5.979675735 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 620.611 0.000 0.000 -620.611 :1S 002: 1S -860.211970590 Ry :2S 002: 2S -108.345139354 Ry :2PP002: 2P* -96.701588623 Ry :2P 002: 2P -94.014317896 Ry :3S 002: 3S -13.102556265 Ry :3PP002: 3P* -9.191533331 Ry :3P 002: 3P -8.822497114 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 98.640 0.000 0.000 98.640 :1S 003: 1S -289.310637099 Ry :2S 003: 2S -29.514668742 Ry :2PP003: 2P* -23.843315640 Ry :2P 003: 2P -23.572279928 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777274606 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.978257 0.000000 14883.120113 14889.098370 :RTO002: 2 38.999949 0.000000 34991.543097 35030.543046 :RTO003: 3 61.133083 0.000000 6037.072365 6098.205448 :RTO004: 4 23.386856 0.000000 439.213031 462.599887 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8229917 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0599475 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7872731 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8927493 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467055 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8286614 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0580252 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879833 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929430 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467178 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014499 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006709 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001543 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000487 :DIS : CHARGE DISTANCE ( 0.0014499 for atom 1 spin 1) 0.0005809 :BIG check (qbig,qrms,qtot) 0.483D-03 0.568D-03 0.581D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95655 DISTAN 0.0002105 :CHARG: CLM CHARGE TOTAL 4.31736 DISTAN 0.0004602 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.361D+01 :INFO : Number of Memory Steps 8 Skipping 163 :INFO : Reduction 1.0061 Expected 0.1236 Next 0.0645 All 1.0036 :INFO : Bounds 0.322D-01 0.200D+00 0.155D+01 0.322D-01 :DIRM : MEMORY 8/8 RESCALE 3.606 RED 1.006 PRED 0.124 NEXT 0.064 :INFO : DMIXM and Projections 0.322D-01 0.645D-01 :DIRP : |BROYD|= 0.536D-03 |PRATT|= 0.902D-04 ANGLE= 71.9 DEGREES :DIRB : |BROYD|= 0.110D-02 |PRATT|= 0.629D-03 ANGLE= 79.0 DEGREES MSEC1 MIXING SCHEME WITH 0.032 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8287072 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0580182 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879639 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929305 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467338 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.912156 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.171 0.000 0.000 175.171 partial forces :FOR003: 3.ATOM 3.544 0.000 0.000 -3.544 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.171 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.544 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.171000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.544000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE647:647. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39240E+00 :EFG001: EFG = 0.96939 *10**21 V / m**2 V20 TOT/SRF= 0.83951 -0.02319 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48469 0.00000 0.00000 -0.48469 0.00000 0.00000 0.00000 -0.48469 0.00000 0.00000 -0.48469 0.00000 0.00000 0.00000 0.96939 0.00000 0.00000 0.96939 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17758E+00 :EFG002: EFG = -4.37742 *10**21 V / m**2 V20 TOT/SRF= -3.79096 -0.01404 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.18871 0.00000 0.00000 2.18871 0.00000 0.00000 0.00000 2.18871 0.00000 0.00000 2.18871 0.00000 0.00000 0.00000 -4.37742 0.00000 0.00000 -4.37742 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10544E+00 :EFG003: EFG = -0.04268 *10**21 V / m**2 V20 TOT/SRF= -0.03696 -0.01076 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02134 0.00000 0.00000 0.02134 0.00000 0.00000 0.00000 0.02134 0.00000 0.00000 0.02134 0.00000 0.00000 0.00000 -0.04268 0.00000 0.00000 -0.04268 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51443E+00 :EFG004: EFG = 1.30645 *10**21 V / m**2 V20 TOT/SRF= 1.13142 -0.01522 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65322 0.00000 0.00000 -0.65322 0.00000 0.00000 0.00000 -0.65322 0.00000 0.00000 -0.65322 0.00000 0.00000 0.00000 1.30645 0.00000 0.00000 1.30645 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 795.888 0.000 0.000 795.888 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.546 0.000 0.000 -100.546 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153267E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153267E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3900845E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3900845E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312408E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312408E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105373E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105373E-01 :DEN : DENSITY INTEGRALS = -7306.495767 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51870 0.20506 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28750 -0.51870 -0.76880 v5,v5c,v5x -0.51977 0.20506 -0.72483 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14894 0.74865 -0.59971 v5,v5c,v5x 0.14894 0.74865 -0.59971 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4935 E(BOTTOM)= -3.531 E(TOP)= -3.456 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4915536 -3.4915536 -3.4851647 -3.4851647 -3.4821691 :EIG00006: -3.4807571 -2.5412935 -2.5385483 -2.1099264 -2.1097628 :EIG00011: -2.1089615 -2.1089610 -2.1086060 -2.1086060 -2.1085276 :EIG00016: -2.1085276 -2.1071413 -2.1071275 -1.3819182 -1.3255337 :EIG00021: -1.1456660 -1.1456660 -1.1416660 -1.1413544 -1.1413544 :EIG00026: -1.1165891 -0.4273550 -0.3423849 -0.0392760 -0.0392760 :EIG00031: -0.0337544 0.0033388 0.0699100 0.0699100 0.1102656 :EIG00036: 0.1565817 0.1953895 0.1953895 0.2378665 0.2825588 :EIG00041: 0.2825588 0.3497669 0.3758152 0.3980783 0.4219450 :EIG00046: 0.4219450 0.4440502 0.4998665 0.6151054 0.6151054 :EIG00051: 0.6699396 0.6776064 0.7191503 0.7198520 0.7794574 :EIG00056: 0.7976842 0.8168883 0.8669035 0.8669035 0.8748894 :EIG00061: 0.8779467 0.8779467 0.9236033 0.9290913 1.0158426 :EIG00066: 1.0245968 1.0245968 1.1679127 1.2417058 1.2549671 :EIG00071: 1.2549671 1.2789949 1.4459578 1.4484140 1.4512406 :EIG00076: 1.4512406 1.4624591 1.4624591 1.5028991 1.5632842 :EIG00081: 1.6046150 1.6794869 1.7254644 1.7284350 1.7284350 :EIG00086: 1.7946161 1.8117816 1.8117816 1.8268956 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180971 0.227027 2.00000000 :BAN00039: 39 0.206059 0.283917 2.00000000 :BAN00040: 40 0.227231 0.284795 2.00000000 :BAN00041: 41 0.262007 0.316473 2.00000000 :BAN00042: 42 0.284115 0.352308 2.00000000 :BAN00043: 43 0.287932 0.387504 2.00000000 :BAN00044: 44 0.290975 0.398086 2.00000000 :BAN00045: 45 0.347064 0.422432 1.91134082 :BAN00046: 46 0.347064 0.422432 1.87397892 :BAN00047: 47 0.376899 0.508663 0.11836763 :BAN00048: 48 0.377097 0.523043 0.09631263 :BAN00049: 49 0.468738 0.615105 0.00000000 :BAN00050: 50 0.468738 0.615105 0.00000000 :BAN00051: 51 0.659005 0.741035 0.00000000 :BAN00052: 52 0.675952 0.760216 0.00000000 :BAN00053: 53 0.716555 0.785630 0.00000000 Energy to separate low and high energystates: -0.11214 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89861 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49474 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.060787 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3936 6.4424 6.1897 0.0280 2.1280 4.3144 0.0000 1.3100 1.2566 1.1920 2.4311 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0904 -0.3911 6.0631 -3.4468 0.0732 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3032 0.1665 0.3792 0.1995 6.1164 0.3302 0.0219 0.2467 :VZZ001: EFG INSIDE SPHERE 1 = 0.883068 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788159 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1708 1.590910.0138 0.0104 0.5471 1.0438 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0838 -0.3476 0.0107 -0.5224 9.9573 -2.1086 0.0003 -2.3608 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1769 1.5802 0.2033 0.0565 0.3121 0.0101 0.3282 :VZZ002: EFG INSIDE SPHERE 2 = -4.403860 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892775 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1837 0.0098 1.9025 3.8054 0.0000 0.0234 0.0320 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5350 5.6114 -1.1424 0.0056 -0.9328 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0960 0.0965 0.0798 0.1781 0.1355 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.030053 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346684 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3601 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3412 0.0406 -1.1521 0.0117 -1.2816 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1420 5.3196 0.0075 0.0096 0.1437 0.0019 0.1040 :VZZ004: EFG INSIDE SPHERE 4 = 1.325982 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.933256006 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3951803775 = 26.1899073285 sum_i Sigma_oo(i)*n(i)/2= 82.0195640236 *n/2= 82.0400265528 :EORB -0.682779854084 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.386048677 Ry :2S 001: 2S -59.311504916 Ry :2PP001: 2P* -51.013605614 Ry :2P 001: 2P -50.096192120 Ry :3S 001: 3S -5.979654023 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 620.601 0.000 0.000 -620.601 :1S 002: 1S -860.211965469 Ry :2S 002: 2S -108.345133868 Ry :2PP002: 2P* -96.701583199 Ry :2P 002: 2P -94.014312464 Ry :3S 002: 3S -13.102550739 Ry :3PP002: 3P* -9.191527815 Ry :3P 002: 3P -8.822491598 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.535 0.000 0.000 97.535 :1S 003: 1S -289.310657389 Ry :2S 003: 2S -29.514689873 Ry :2PP003: 2P* -23.843336698 Ry :2P 003: 2P -23.572300987 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777229541 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.978210 0.000000 14883.119308 14889.097519 :RTO002: 2 39.000011 0.000000 34991.542879 35030.542890 :RTO003: 3 61.133196 0.000000 6037.072333 6098.205529 :RTO004: 4 23.386681 0.000000 439.212976 462.599658 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8231187 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0598537 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7872990 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8927747 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466845 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8287072 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0580182 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879639 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929305 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467338 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013854 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006244 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001268 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000644 :DIS : CHARGE DISTANCE ( 0.0013854 for atom 1 spin 1) 0.0005503 :BIG check (qbig,qrms,qtot) 0.462D-03 0.540D-03 0.550D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95655 DISTAN 0.0001953 :CHARG: CLM CHARGE TOTAL 4.31736 DISTAN 0.0004343 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.370D+01 :INFO : Number of Memory Steps 8 Skipping 164 :INFO : Reduction 0.9359 Expected 0.0645 Next 0.0565 All 0.9434 :INFO : Bounds 0.342D-01 0.200D+00 0.177D+01 0.342D-01 :DIRM : MEMORY 8/8 RESCALE 3.697 RED 0.936 PRED 0.064 NEXT 0.056 :INFO : DMIXM and Projections 0.342D-01 0.565D-01 :DIRP : |BROYD|= 0.230D-03 |PRATT|= 0.910D-04 ANGLE= 92.9 DEGREES :DIRB : |BROYD|= 0.449D-03 |PRATT|= 0.629D-03 ANGLE= 76.0 DEGREES MSEC1 MIXING SCHEME WITH 0.034 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8287225 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0580148 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879604 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929272 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467363 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.912131 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.287 0.000 0.000 175.287 partial forces :FOR003: 3.ATOM 3.011 0.000 0.000 -3.011 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.287 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.011 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.287000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.011000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE648:648. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39240E+00 :EFG001: EFG = 0.96774 *10**21 V / m**2 V20 TOT/SRF= 0.83809 -0.02318 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48387 0.00000 0.00000 -0.48387 0.00000 0.00000 0.00000 -0.48387 0.00000 0.00000 -0.48387 0.00000 0.00000 0.00000 0.96774 0.00000 0.00000 0.96774 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17758E+00 :EFG002: EFG = -4.37910 *10**21 V / m**2 V20 TOT/SRF= -3.79242 -0.01404 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.18955 0.00000 0.00000 2.18955 0.00000 0.00000 0.00000 2.18955 0.00000 0.00000 2.18955 0.00000 0.00000 0.00000 -4.37910 0.00000 0.00000 -4.37910 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10544E+00 :EFG003: EFG = -0.04269 *10**21 V / m**2 V20 TOT/SRF= -0.03697 -0.01076 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02134 0.00000 0.00000 0.02134 0.00000 0.00000 0.00000 0.02134 0.00000 0.00000 0.02134 0.00000 0.00000 0.00000 -0.04269 0.00000 0.00000 -0.04269 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51443E+00 :EFG004: EFG = 1.30644 *10**21 V / m**2 V20 TOT/SRF= 1.13141 -0.01523 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65322 0.00000 0.00000 -0.65322 0.00000 0.00000 0.00000 -0.65322 0.00000 0.00000 -0.65322 0.00000 0.00000 0.00000 1.30644 0.00000 0.00000 1.30644 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 795.845 0.000 0.000 795.845 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.242 0.000 0.000 -100.242 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4152463E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4152463E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3900836E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3900836E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312497E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312497E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105314E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105314E-01 :DEN : DENSITY INTEGRALS = -7306.495775 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51870 0.20506 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28750 -0.51870 -0.76880 v5,v5c,v5x -0.51978 0.20506 -0.72483 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14894 0.74865 -0.59971 v5,v5c,v5x 0.14894 0.74865 -0.59971 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4935 E(BOTTOM)= -3.531 E(TOP)= -3.456 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4915499 -3.4915499 -3.4851610 -3.4851610 -3.4821579 :EIG00006: -3.4807459 -2.5412921 -2.5385468 -2.1099314 -2.1097678 :EIG00011: -2.1089663 -2.1089659 -2.1086108 -2.1086108 -2.1085324 :EIG00016: -2.1085324 -2.1071460 -2.1071322 -1.3819185 -1.3255344 :EIG00021: -1.1456647 -1.1456647 -1.1416646 -1.1413531 -1.1413531 :EIG00026: -1.1165881 -0.4273536 -0.3423838 -0.0392767 -0.0392767 :EIG00031: -0.0337547 0.0033382 0.0699092 0.0699092 0.1102688 :EIG00036: 0.1565842 0.1953940 0.1953940 0.2378687 0.2825623 :EIG00041: 0.2825623 0.3497739 0.3758209 0.3980814 0.4219501 :EIG00046: 0.4219501 0.4440528 0.4998682 0.6151089 0.6151089 :EIG00051: 0.6699412 0.6776088 0.7191525 0.7198535 0.7794586 :EIG00056: 0.7976856 0.8168897 0.8669047 0.8669047 0.8748910 :EIG00061: 0.8779481 0.8779481 0.9236044 0.9290947 1.0158443 :EIG00066: 1.0245984 1.0245984 1.1679142 1.2417075 1.2549692 :EIG00071: 1.2549692 1.2789958 1.4459594 1.4484154 1.4512434 :EIG00076: 1.4512434 1.4624603 1.4624603 1.5029008 1.5632860 :EIG00081: 1.6046154 1.6794886 1.7254667 1.7284371 1.7284371 :EIG00086: 1.7946162 1.8117834 1.8117834 1.8268990 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180973 0.227029 2.00000000 :BAN00039: 39 0.206063 0.283923 2.00000000 :BAN00040: 40 0.227235 0.284799 2.00000000 :BAN00041: 41 0.262009 0.316477 2.00000000 :BAN00042: 42 0.284120 0.352315 2.00000000 :BAN00043: 43 0.287936 0.387510 2.00000000 :BAN00044: 44 0.290977 0.398089 2.00000000 :BAN00045: 45 0.347070 0.422438 1.91133689 :BAN00046: 46 0.347070 0.422438 1.87397810 :BAN00047: 47 0.376906 0.508667 0.11836619 :BAN00048: 48 0.377105 0.523046 0.09631883 :BAN00049: 49 0.468743 0.615109 0.00000000 :BAN00050: 50 0.468743 0.615109 0.00000000 :BAN00051: 51 0.659007 0.741038 0.00000000 :BAN00052: 52 0.675955 0.760218 0.00000000 :BAN00053: 53 0.716557 0.785631 0.00000000 Energy to separate low and high energystates: -0.11214 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89861 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49475 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.060756 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3936 6.4424 6.1896 0.0280 2.1280 4.3144 0.0000 1.3100 1.2566 1.1920 2.4311 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0904 -0.3911 6.0631 -3.4468 0.0732 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3032 0.1665 0.3792 0.1995 6.1164 0.3302 0.0219 0.2467 :VZZ001: EFG INSIDE SPHERE 1 = 0.885438 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788171 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1708 1.590910.0138 0.0104 0.5471 1.0438 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0838 -0.3476 0.0107 -0.5224 9.9573 -2.1086 0.0003 -2.3608 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1769 1.5802 0.2033 0.0565 0.3121 0.0101 0.3282 :VZZ002: EFG INSIDE SPHERE 2 = -4.404032 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892776 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1837 0.0098 1.9025 3.8054 0.0000 0.0234 0.0320 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5350 5.6114 -1.1424 0.0056 -0.9328 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0960 0.0965 0.0798 0.1781 0.1355 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.029997 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346687 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3601 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3412 0.0406 -1.1521 0.0117 -1.2816 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1420 5.3196 0.0075 0.0096 0.1437 0.0019 0.1040 :VZZ004: EFG INSIDE SPHERE 4 = 1.325920 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.933166995 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3951803775 = 26.1899073285 sum_i Sigma_oo(i)*n(i)/2= 82.0195640236 *n/2= 82.0400265528 :EORB -0.682779854084 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.386042732 Ry :2S 001: 2S -59.311496910 Ry :2PP001: 2P* -51.013597847 Ry :2P 001: 2P -50.096184332 Ry :3S 001: 3S -5.979647595 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 620.516 0.000 0.000 -620.516 :1S 002: 1S -860.211978875 Ry :2S 002: 2S -108.345145402 Ry :2PP002: 2P* -96.701595120 Ry :2P 002: 2P -94.014324334 Ry :3S 002: 3S -13.102556040 Ry :3PP002: 3P* -9.191533044 Ry :3P 002: 3P -8.822496695 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.308 0.000 0.000 97.308 :1S 003: 1S -289.310650983 Ry :2S 003: 2S -29.514686154 Ry :2PP003: 2P* -23.843332653 Ry :2P 003: 2P -23.572296961 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777233122 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.978202 0.000000 14883.118903 14889.097104 :RTO002: 2 39.000070 0.000000 34991.543179 35030.543249 :RTO003: 3 61.133185 0.000000 6037.072289 6098.205473 :RTO004: 4 23.386688 0.000000 439.212980 462.599668 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8231492 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0598222 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7873113 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8927762 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466869 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8287225 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0580148 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879604 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929272 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467363 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013585 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006121 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001205 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000597 :DIS : CHARGE DISTANCE ( 0.0013585 for atom 1 spin 1) 0.0005377 :BIG check (qbig,qrms,qtot) 0.453D-03 0.529D-03 0.538D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95671 DISTAN 0.0001954 :CHARG: CLM CHARGE TOTAL 4.31736 DISTAN 0.0004248 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.378D+01 :INFO : Number of Memory Steps 8 Skipping 165 :INFO : Reduction 0.9892 Expected 0.0565 Next 0.0525 All 0.9786 :INFO : Bounds 0.349D-01 0.200D+00 0.190D+01 0.349D-01 :DIRM : MEMORY 8/8 RESCALE 3.784 RED 0.989 PRED 0.056 NEXT 0.052 :INFO : DMIXM and Projections 0.349D-01 0.525D-01 :DIRP : |BROYD|= 0.141D-03 |PRATT|= 0.951D-04 ANGLE= 91.8 DEGREES :DIRB : |BROYD|= 0.263D-03 |PRATT|= 0.629D-03 ANGLE= 74.2 DEGREES MSEC1 MIXING SCHEME WITH 0.035 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8287323 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0580115 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879580 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929260 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467384 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.912126 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.329 0.000 0.000 175.329 partial forces :FOR003: 3.ATOM 2.934 0.000 0.000 -2.934 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.329 partial forces :FCA003: 3.ATOM 0.000 0.000 -2.934 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.329000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -2.934000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE649:649. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39240E+00 :EFG001: EFG = 0.96645 *10**21 V / m**2 V20 TOT/SRF= 0.83697 -0.02317 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48323 0.00000 0.00000 -0.48323 0.00000 0.00000 0.00000 -0.48323 0.00000 0.00000 -0.48323 0.00000 0.00000 0.00000 0.96645 0.00000 0.00000 0.96645 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17758E+00 :EFG002: EFG = -4.38011 *10**21 V / m**2 V20 TOT/SRF= -3.79328 -0.01405 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19005 0.00000 0.00000 2.19005 0.00000 0.00000 0.00000 2.19005 0.00000 0.00000 2.19005 0.00000 0.00000 0.00000 -4.38011 0.00000 0.00000 -4.38011 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10544E+00 :EFG003: EFG = -0.04245 *10**21 V / m**2 V20 TOT/SRF= -0.03676 -0.01076 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02123 0.00000 0.00000 0.02123 0.00000 0.00000 0.00000 0.02123 0.00000 0.00000 0.02123 0.00000 0.00000 0.00000 -0.04245 0.00000 0.00000 -0.04245 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51444E+00 :EFG004: EFG = 1.30628 *10**21 V / m**2 V20 TOT/SRF= 1.13127 -0.01522 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65314 0.00000 0.00000 -0.65314 0.00000 0.00000 0.00000 -0.65314 0.00000 0.00000 -0.65314 0.00000 0.00000 0.00000 1.30628 0.00000 0.00000 1.30628 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 795.769 0.000 0.000 795.769 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.194 0.000 0.000 -100.194 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4152230E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4152230E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3900838E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3900838E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312551E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312551E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105283E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105283E-01 :DEN : DENSITY INTEGRALS = -7306.495607 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51870 0.20506 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28750 -0.51870 -0.76880 v5,v5c,v5x -0.51978 0.20506 -0.72483 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14894 0.74865 -0.59971 v5,v5c,v5x 0.14894 0.74865 -0.59971 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4935 E(BOTTOM)= -3.531 E(TOP)= -3.456 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4915491 -3.4915491 -3.4851602 -3.4851602 -3.4821546 :EIG00006: -3.4807426 -2.5412897 -2.5385444 -2.1099359 -2.1097722 :EIG00011: -2.1089707 -2.1089703 -2.1086149 -2.1086149 -2.1085365 :EIG00016: -2.1085365 -2.1071500 -2.1071363 -1.3819183 -1.3255345 :EIG00021: -1.1456625 -1.1456625 -1.1416622 -1.1413508 -1.1413508 :EIG00026: -1.1165860 -0.4273539 -0.3423843 -0.0392764 -0.0392764 :EIG00031: -0.0337545 0.0033382 0.0699091 0.0699091 0.1102696 :EIG00036: 0.1565848 0.1953949 0.1953949 0.2378692 0.2825627 :EIG00041: 0.2825627 0.3497753 0.3758223 0.3980821 0.4219512 :EIG00046: 0.4219512 0.4440534 0.4998687 0.6151093 0.6151093 :EIG00051: 0.6699417 0.6776095 0.7191530 0.7198531 0.7794605 :EIG00056: 0.7976873 0.8168915 0.8669060 0.8669060 0.8748919 :EIG00061: 0.8779497 0.8779497 0.9236061 0.9290959 1.0158450 :EIG00066: 1.0245989 1.0245989 1.1679146 1.2417073 1.2549704 :EIG00071: 1.2549704 1.2789984 1.4459590 1.4484148 1.4512442 :EIG00076: 1.4512442 1.4624609 1.4624609 1.5029007 1.5632869 :EIG00081: 1.6046162 1.6794883 1.7254677 1.7284377 1.7284377 :EIG00086: 1.7946182 1.8117841 1.8117841 1.8269003 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180973 0.227029 2.00000000 :BAN00039: 39 0.206064 0.283924 2.00000000 :BAN00040: 40 0.227235 0.284800 2.00000000 :BAN00041: 41 0.262010 0.316478 2.00000000 :BAN00042: 42 0.284121 0.352316 2.00000000 :BAN00043: 43 0.287938 0.387511 2.00000000 :BAN00044: 44 0.290977 0.398089 2.00000000 :BAN00045: 45 0.347072 0.422439 1.91133561 :BAN00046: 46 0.347072 0.422439 1.87397747 :BAN00047: 47 0.376908 0.508667 0.11836621 :BAN00048: 48 0.377107 0.523047 0.09632071 :BAN00049: 49 0.468744 0.615109 0.00000000 :BAN00050: 50 0.468744 0.615109 0.00000000 :BAN00051: 51 0.659007 0.741039 0.00000000 :BAN00052: 52 0.675955 0.760220 0.00000000 :BAN00053: 53 0.716558 0.785632 0.00000000 Energy to separate low and high energystates: -0.11214 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89861 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49475 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.060744 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3936 6.4424 6.1896 0.0280 2.1280 4.3144 0.0000 1.3100 1.2566 1.1920 2.4311 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0904 -0.3911 6.0631 -3.4468 0.0732 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3032 0.1665 0.3792 0.1995 6.1164 0.3302 0.0219 0.2467 :VZZ001: EFG INSIDE SPHERE 1 = 0.886261 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788177 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1708 1.590910.0138 0.0104 0.5471 1.0438 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0838 -0.3476 0.0107 -0.5224 9.9573 -2.1086 0.0003 -2.3608 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1769 1.5802 0.2033 0.0565 0.3121 0.0101 0.3282 :VZZ002: EFG INSIDE SPHERE 2 = -4.404056 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892775 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1837 0.0098 1.9025 3.8054 0.0000 0.0234 0.0320 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5350 5.6114 -1.1424 0.0056 -0.9328 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0960 0.0965 0.0798 0.1781 0.1355 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.029948 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346690 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3601 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3412 0.0406 -1.1520 0.0117 -1.2816 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1420 5.3196 0.0075 0.0096 0.1437 0.0019 0.1040 :VZZ004: EFG INSIDE SPHERE 4 = 1.325907 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.933176873 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3951803775 = 26.1899073285 sum_i Sigma_oo(i)*n(i)/2= 82.0195640236 *n/2= 82.0400265528 :EORB -0.682779854084 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.386045317 Ry :2S 001: 2S -59.311496374 Ry :2PP001: 2P* -51.013597720 Ry :2P 001: 2P -50.096184169 Ry :3S 001: 3S -5.979645895 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 620.444 0.000 0.000 -620.444 :1S 002: 1S -860.211987828 Ry :2S 002: 2S -108.345153401 Ry :2PP002: 2P* -96.701603317 Ry :2P 002: 2P -94.014332504 Ry :3S 002: 3S -13.102560525 Ry :3PP002: 3P* -9.191537486 Ry :3P 002: 3P -8.822501061 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.256 0.000 0.000 97.256 :1S 003: 1S -289.310643918 Ry :2S 003: 2S -29.514681496 Ry :2PP003: 2P* -23.843327707 Ry :2P 003: 2P -23.572292032 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777239800 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.978198 0.000000 14883.118592 14889.096789 :RTO002: 2 39.000116 0.000000 34991.543322 35030.543438 :RTO003: 3 61.133166 0.000000 6037.072253 6098.205419 :RTO004: 4 23.386708 0.000000 439.212989 462.599697 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8231572 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0598103 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7873176 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8927749 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466899 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8287323 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0580115 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879580 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929260 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467384 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013486 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006055 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001188 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000498 :DIS : CHARGE DISTANCE ( 0.0013486 for atom 1 spin 1) 0.0005307 :BIG check (qbig,qrms,qtot) 0.450D-03 0.525D-03 0.531D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95680 DISTAN 0.0001953 :CHARG: CLM CHARGE TOTAL 4.31736 DISTAN 0.0004206 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.388D+01 :INFO : Number of Memory Steps 8 Skipping 166 :INFO : Reduction 0.9950 Expected 0.0525 Next 0.0195 All 0.9904 :INFO : Bounds 0.353D-01 0.200D+00 0.514D+01 0.353D-01 :DIRM : MEMORY 8/8 RESCALE 3.881 RED 0.995 PRED 0.052 NEXT 0.019 :INFO : DMIXM and Projections 0.353D-01 0.195D-01 :DIRP : |BROYD|= 0.377D-03 |PRATT|= 0.985D-04 ANGLE= 75.2 DEGREES :DIRB : |BROYD|= 0.604D-03 |PRATT|= 0.630D-03 ANGLE= 69.7 DEGREES MSEC1 MIXING SCHEME WITH 0.035 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8287553 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0580065 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879472 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929232 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467456 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.912125 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.325 0.000 0.000 175.325 partial forces :FOR003: 3.ATOM 2.938 0.000 0.000 -2.938 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.325 partial forces :FCA003: 3.ATOM 0.000 0.000 -2.938 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.325000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -2.938000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE650:650. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39241E+00 :EFG001: EFG = 0.96455 *10**21 V / m**2 V20 TOT/SRF= 0.83532 -0.02316 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48227 0.00000 0.00000 -0.48227 0.00000 0.00000 0.00000 -0.48227 0.00000 0.00000 -0.48227 0.00000 0.00000 0.00000 0.96455 0.00000 0.00000 0.96455 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17757E+00 :EFG002: EFG = -4.38547 *10**21 V / m**2 V20 TOT/SRF= -3.79793 -0.01405 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19274 0.00000 0.00000 2.19274 0.00000 0.00000 0.00000 2.19274 0.00000 0.00000 2.19274 0.00000 0.00000 0.00000 -4.38547 0.00000 0.00000 -4.38547 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10544E+00 :EFG003: EFG = -0.04178 *10**21 V / m**2 V20 TOT/SRF= -0.03619 -0.01075 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02089 0.00000 0.00000 0.02089 0.00000 0.00000 0.00000 0.02089 0.00000 0.00000 0.02089 0.00000 0.00000 0.00000 -0.04178 0.00000 0.00000 -0.04178 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51444E+00 :EFG004: EFG = 1.30587 *10**21 V / m**2 V20 TOT/SRF= 1.13092 -0.01522 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65294 0.00000 0.00000 -0.65294 0.00000 0.00000 0.00000 -0.65294 0.00000 0.00000 -0.65294 0.00000 0.00000 0.00000 1.30587 0.00000 0.00000 1.30587 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 795.635 0.000 0.000 795.635 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.338 0.000 0.000 -100.338 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4151496E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4151496E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3900029E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3900029E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312610E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312610E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105251E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105251E-01 :DEN : DENSITY INTEGRALS = -7306.495783 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51870 0.20507 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28751 -0.51870 -0.76880 v5,v5c,v5x -0.51977 0.20507 -0.72484 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14895 0.74866 -0.59971 v5,v5c,v5x 0.14895 0.74866 -0.59971 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4935 E(BOTTOM)= -3.531 E(TOP)= -3.456 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4915543 -3.4915543 -3.4851654 -3.4851654 -3.4821504 :EIG00006: -3.4807384 -2.5412883 -2.5385430 -2.1099355 -2.1097719 :EIG00011: -2.1089702 -2.1089698 -2.1086131 -2.1086131 -2.1085347 :EIG00016: -2.1085347 -2.1071478 -2.1071340 -1.3819156 -1.3255317 :EIG00021: -1.1456611 -1.1456611 -1.1416607 -1.1413494 -1.1413494 :EIG00026: -1.1165843 -0.4273557 -0.3423866 -0.0392735 -0.0392735 :EIG00031: -0.0337524 0.0033404 0.0699117 0.0699117 0.1102691 :EIG00036: 0.1565824 0.1953946 0.1953946 0.2378653 0.2825620 :EIG00041: 0.2825620 0.3497766 0.3758232 0.3980768 0.4219509 :EIG00046: 0.4219509 0.4440488 0.4998682 0.6151082 0.6151082 :EIG00051: 0.6699418 0.6776088 0.7191503 0.7198511 0.7794621 :EIG00056: 0.7976883 0.8168928 0.8669063 0.8669063 0.8748921 :EIG00061: 0.8779502 0.8779502 0.9236093 0.9290972 1.0158455 :EIG00066: 1.0245981 1.0245981 1.1679129 1.2417052 1.2549716 :EIG00071: 1.2549716 1.2790028 1.4459569 1.4484133 1.4512449 :EIG00076: 1.4512449 1.4624618 1.4624618 1.5028986 1.5632867 :EIG00081: 1.6046173 1.6794862 1.7254685 1.7284375 1.7284375 :EIG00086: 1.7946216 1.8117842 1.8117842 1.8269020 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180971 0.227026 2.00000000 :BAN00039: 39 0.206063 0.283924 2.00000000 :BAN00040: 40 0.227234 0.284800 2.00000000 :BAN00041: 41 0.262007 0.316476 2.00000000 :BAN00042: 42 0.284120 0.352318 2.00000000 :BAN00043: 43 0.287938 0.387511 2.00000000 :BAN00044: 44 0.290976 0.398084 2.00000000 :BAN00045: 45 0.347072 0.422438 1.91133128 :BAN00046: 46 0.347072 0.422438 1.87398056 :BAN00047: 47 0.376909 0.508666 0.11836866 :BAN00048: 48 0.377107 0.523045 0.09632821 :BAN00049: 49 0.468742 0.615108 0.00000000 :BAN00050: 50 0.468742 0.615108 0.00000000 :BAN00051: 51 0.659005 0.741039 0.00000000 :BAN00052: 52 0.675955 0.760221 0.00000000 :BAN00053: 53 0.716557 0.785633 0.00000000 Energy to separate low and high energystates: -0.11214 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89861 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49475 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.060739 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3936 6.4424 6.1896 0.0280 2.1280 4.3144 0.0000 1.3100 1.2566 1.1920 2.4311 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0904 -0.3911 6.0631 -3.4468 0.0732 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3032 0.1665 0.3792 0.1995 6.1164 0.3302 0.0219 0.2467 :VZZ001: EFG INSIDE SPHERE 1 = 0.889145 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788182 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1708 1.591010.0138 0.0104 0.5471 1.0438 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0838 -0.3476 0.0107 -0.5224 9.9573 -2.1086 0.0003 -2.3608 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1769 1.5802 0.2033 0.0565 0.3121 0.0101 0.3282 :VZZ002: EFG INSIDE SPHERE 2 = -4.404128 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892774 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1837 0.0098 1.9025 3.8054 0.0000 0.0234 0.0320 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5350 5.6114 -1.1424 0.0056 -0.9328 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0960 0.0965 0.0798 0.1781 0.1355 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.029863 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346691 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3601 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3412 0.0406 -1.1521 0.0117 -1.2816 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1420 5.3196 0.0075 0.0096 0.1437 0.0019 0.1040 :VZZ004: EFG INSIDE SPHERE 4 = 1.325934 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.933146297 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3951803775 = 26.1899073285 sum_i Sigma_oo(i)*n(i)/2= 82.0195640236 *n/2= 82.0400265528 :EORB -0.682779854084 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.386058040 Ry :2S 001: 2S -59.311503085 Ry :2PP001: 2P* -51.013605234 Ry :2P 001: 2P -50.096191611 Ry :3S 001: 3S -5.979648157 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 620.325 0.000 0.000 -620.325 :1S 002: 1S -860.211974644 Ry :2S 002: 2S -108.345143175 Ry :2PP002: 2P* -96.701592499 Ry :2P 002: 2P -94.014321764 Ry :3S 002: 3S -13.102558666 Ry :3PP002: 3P* -9.191535711 Ry :3P 002: 3P -8.822499441 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.316 0.000 0.000 97.316 :1S 003: 1S -289.310636062 Ry :2S 003: 2S -29.514677428 Ry :2PP003: 2P* -23.843323196 Ry :2P 003: 2P -23.572287546 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777247187 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.978173 0.000000 14883.118008 14889.096181 :RTO002: 2 39.000186 0.000000 34991.542821 35030.543007 :RTO003: 3 61.133152 0.000000 6037.072186 6098.205338 :RTO004: 4 23.386728 0.000000 439.213007 462.599735 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8231565 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0598055 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7873226 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8927740 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466908 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8287553 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0580065 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879472 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929232 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467456 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013531 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005836 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001154 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000432 :DIS : CHARGE DISTANCE ( 0.0013531 for atom 1 spin 1) 0.0005238 :BIG check (qbig,qrms,qtot) 0.451D-03 0.523D-03 0.524D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95683 DISTAN 0.0001890 :CHARG: CLM CHARGE TOTAL 4.31736 DISTAN 0.0004146 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.399D+01 :INFO : Number of Memory Steps 8 Skipping 167 :INFO : Reduction 0.9767 Expected 0.0195 Next 0.0119 All 0.9852 :INFO : Bounds 0.358D-01 0.200D+00 0.843D+01 0.358D-01 :DIRM : MEMORY 8/8 RESCALE 3.995 RED 0.977 PRED 0.019 NEXT 0.012 :INFO : DMIXM and Projections 0.358D-01 0.119D-01 :DIRP : |BROYD|= 0.130D-03 |PRATT|= 0.996D-04 ANGLE= 85.4 DEGREES :DIRB : |BROYD|= 0.207D-03 |PRATT|= 0.630D-03 ANGLE= 70.5 DEGREES MSEC1 MIXING SCHEME WITH 0.036 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8287567 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0580097 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879450 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929222 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467447 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.912124 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.310 0.000 0.000 175.310 partial forces :FOR003: 3.ATOM 3.022 0.000 0.000 -3.022 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.310 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.022 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.310000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.022000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE651:651. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39241E+00 :EFG001: EFG = 0.96545 *10**21 V / m**2 V20 TOT/SRF= 0.83610 -0.02315 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48272 0.00000 0.00000 -0.48272 0.00000 0.00000 0.00000 -0.48272 0.00000 0.00000 -0.48272 0.00000 0.00000 0.00000 0.96545 0.00000 0.00000 0.96545 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17757E+00 :EFG002: EFG = -4.38769 *10**21 V / m**2 V20 TOT/SRF= -3.79985 -0.01405 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19384 0.00000 0.00000 2.19384 0.00000 0.00000 0.00000 2.19384 0.00000 0.00000 2.19384 0.00000 0.00000 0.00000 -4.38769 0.00000 0.00000 -4.38769 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10544E+00 :EFG003: EFG = -0.04198 *10**21 V / m**2 V20 TOT/SRF= -0.03636 -0.01075 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02099 0.00000 0.00000 0.02099 0.00000 0.00000 0.00000 0.02099 0.00000 0.00000 0.02099 0.00000 0.00000 0.00000 -0.04198 0.00000 0.00000 -0.04198 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51444E+00 :EFG004: EFG = 1.30595 *10**21 V / m**2 V20 TOT/SRF= 1.13099 -0.01521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65298 0.00000 0.00000 -0.65298 0.00000 0.00000 0.00000 -0.65298 0.00000 0.00000 -0.65298 0.00000 0.00000 0.00000 1.30595 0.00000 0.00000 1.30595 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 795.643 0.000 0.000 795.643 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.429 0.000 0.000 -100.429 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4151116E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4151116E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3899668E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3899668E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312618E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312618E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105233E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105233E-01 :DEN : DENSITY INTEGRALS = -7306.496087 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51870 0.20507 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28751 -0.51870 -0.76880 v5,v5c,v5x -0.51977 0.20507 -0.72484 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14895 0.74866 -0.59971 v5,v5c,v5x 0.14895 0.74866 -0.59971 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4935 E(BOTTOM)= -3.531 E(TOP)= -3.456 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4915540 -3.4915540 -3.4851651 -3.4851651 -3.4821469 :EIG00006: -3.4807349 -2.5412887 -2.5385435 -2.1099325 -2.1097689 :EIG00011: -2.1089672 -2.1089667 -2.1086096 -2.1086096 -2.1085312 :EIG00016: -2.1085312 -2.1071442 -2.1071304 -1.3819160 -1.3255321 :EIG00021: -1.1456615 -1.1456615 -1.1416611 -1.1413499 -1.1413499 :EIG00026: -1.1165847 -0.4273555 -0.3423865 -0.0392736 -0.0392736 :EIG00031: -0.0337526 0.0033400 0.0699114 0.0699114 0.1102699 :EIG00036: 0.1565826 0.1953960 0.1953960 0.2378656 0.2825629 :EIG00041: 0.2825629 0.3497788 0.3758251 0.3980768 0.4219523 :EIG00046: 0.4219523 0.4440490 0.4998684 0.6151088 0.6151088 :EIG00051: 0.6699418 0.6776091 0.7191498 0.7198511 0.7794619 :EIG00056: 0.7976882 0.8168924 0.8669061 0.8669061 0.8748923 :EIG00061: 0.8779499 0.8779499 0.9236096 0.9290981 1.0158456 :EIG00066: 1.0245981 1.0245981 1.1679133 1.2417060 1.2549719 :EIG00071: 1.2549719 1.2790026 1.4459572 1.4484135 1.4512456 :EIG00076: 1.4512456 1.4624619 1.4624619 1.5028993 1.5632869 :EIG00081: 1.6046181 1.6794871 1.7254686 1.7284375 1.7284375 :EIG00086: 1.7946225 1.8117845 1.8117845 1.8269014 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180972 0.227027 2.00000000 :BAN00039: 39 0.206064 0.283925 2.00000000 :BAN00040: 40 0.227235 0.284801 2.00000000 :BAN00041: 41 0.262007 0.316477 2.00000000 :BAN00042: 42 0.284121 0.352320 2.00000000 :BAN00043: 43 0.287939 0.387513 2.00000000 :BAN00044: 44 0.290977 0.398084 2.00000000 :BAN00045: 45 0.347074 0.422440 1.91132346 :BAN00046: 46 0.347074 0.422440 1.87397103 :BAN00047: 47 0.376911 0.508666 0.11836077 :BAN00048: 48 0.377109 0.523046 0.09632644 :BAN00049: 49 0.468744 0.615109 0.00000000 :BAN00050: 50 0.468744 0.615109 0.00000000 :BAN00051: 51 0.659005 0.741039 0.00000000 :BAN00052: 52 0.675955 0.760220 0.00000000 :BAN00053: 53 0.716557 0.785633 0.00000000 Energy to separate low and high energystates: -0.11214 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89861 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49475 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.060728 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3936 6.4424 6.1896 0.0280 2.1280 4.3144 0.0000 1.3099 1.2566 1.1920 2.4310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0904 -0.3911 6.0631 -3.4468 0.0732 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3032 0.1665 0.3792 0.1995 6.1164 0.3302 0.0219 0.2467 :VZZ001: EFG INSIDE SPHERE 1 = 0.890165 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788185 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1708 1.591010.0138 0.0104 0.5471 1.0438 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0838 -0.3476 0.0107 -0.5224 9.9573 -2.1086 0.0003 -2.3609 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1769 1.5802 0.2033 0.0565 0.3121 0.0101 0.3282 :VZZ002: EFG INSIDE SPHERE 2 = -4.404125 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892775 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1837 0.0098 1.9025 3.8054 0.0000 0.0234 0.0320 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5350 5.6114 -1.1424 0.0056 -0.9328 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0960 0.0965 0.0798 0.1781 0.1355 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.029885 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346692 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3601 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3412 0.0406 -1.1521 0.0117 -1.2816 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1420 5.3196 0.0075 0.0096 0.1437 0.0019 0.1040 :VZZ004: EFG INSIDE SPHERE 4 = 1.325945 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.933051316 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3951803775 = 26.1899073285 sum_i Sigma_oo(i)*n(i)/2= 82.0195640236 *n/2= 82.0400265528 :EORB -0.682779854084 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.386058510 Ry :2S 001: 2S -59.311502916 Ry :2PP001: 2P* -51.013605158 Ry :2P 001: 2P -50.096191526 Ry :3S 001: 3S -5.979646861 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 620.303 0.000 0.000 -620.303 :1S 002: 1S -860.211964968 Ry :2S 002: 2S -108.345134923 Ry :2PP002: 2P* -96.701583960 Ry :2P 002: 2P -94.014313263 Ry :3S 002: 3S -13.102555022 Ry :3PP002: 3P* -9.191532117 Ry :3P 002: 3P -8.822495938 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.376 0.000 0.000 97.376 :1S 003: 1S -289.310636839 Ry :2S 003: 2S -29.514678003 Ry :2PP003: 2P* -23.843323791 Ry :2P 003: 2P -23.572288139 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777250137 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.978161 0.000000 14883.118022 14889.096183 :RTO002: 2 39.000188 0.000000 34991.542646 35030.542834 :RTO003: 3 61.133156 0.000000 6037.072178 6098.205334 :RTO004: 4 23.386738 0.000000 439.213011 462.599750 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8231673 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0597945 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7873256 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8927751 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466924 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8287567 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0580097 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879450 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929222 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467447 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013446 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005755 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001138 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000401 :DIS : CHARGE DISTANCE ( 0.0013446 for atom 1 spin 1) 0.0005185 :BIG check (qbig,qrms,qtot) 0.448D-03 0.519D-03 0.519D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95686 DISTAN 0.0001877 :CHARG: CLM CHARGE TOTAL 4.31736 DISTAN 0.0004109 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.412D+01 :INFO : Number of Memory Steps 8 Skipping 168 :INFO : Reduction 0.9922 Expected 0.0119 Next 0.0106 All 0.9910 :INFO : Bounds 0.361D-01 0.200D+00 0.943D+01 0.361D-01 :DIRM : MEMORY 8/8 RESCALE 4.122 RED 0.992 PRED 0.012 NEXT 0.011 :INFO : DMIXM and Projections 0.361D-01 0.106D-01 :DIRP : |BROYD|= 0.576D-04 |PRATT|= 0.103D-03 ANGLE= 91.6 DEGREES :DIRB : |BROYD|= 0.884D-04 |PRATT|= 0.631D-03 ANGLE= 75.7 DEGREES MSEC1 MIXING SCHEME WITH 0.036 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8287532 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0580139 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879448 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929221 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467426 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.912122 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.340 0.000 0.000 175.340 partial forces :FOR003: 3.ATOM 3.053 0.000 0.000 -3.053 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.340 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.053 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.340000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.053000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE652:652. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39241E+00 :EFG001: EFG = 0.96644 *10**21 V / m**2 V20 TOT/SRF= 0.83696 -0.02316 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48322 0.00000 0.00000 -0.48322 0.00000 0.00000 0.00000 -0.48322 0.00000 0.00000 -0.48322 0.00000 0.00000 0.00000 0.96644 0.00000 0.00000 0.96644 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17757E+00 :EFG002: EFG = -4.38841 *10**21 V / m**2 V20 TOT/SRF= -3.80048 -0.01406 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19421 0.00000 0.00000 2.19421 0.00000 0.00000 0.00000 2.19421 0.00000 0.00000 2.19421 0.00000 0.00000 0.00000 -4.38841 0.00000 0.00000 -4.38841 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10544E+00 :EFG003: EFG = -0.04225 *10**21 V / m**2 V20 TOT/SRF= -0.03659 -0.01076 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02112 0.00000 0.00000 0.02112 0.00000 0.00000 0.00000 0.02112 0.00000 0.00000 0.02112 0.00000 0.00000 0.00000 -0.04225 0.00000 0.00000 -0.04225 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51444E+00 :EFG004: EFG = 1.30608 *10**21 V / m**2 V20 TOT/SRF= 1.13110 -0.01521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65304 0.00000 0.00000 -0.65304 0.00000 0.00000 0.00000 -0.65304 0.00000 0.00000 -0.65304 0.00000 0.00000 0.00000 1.30608 0.00000 0.00000 1.30608 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 795.652 0.000 0.000 795.652 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.485 0.000 0.000 -100.485 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4150957E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4150957E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3899541E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3899541E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312614E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312614E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105226E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105226E-01 :DEN : DENSITY INTEGRALS = -7306.496259 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51870 0.20507 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28751 -0.51870 -0.76880 v5,v5c,v5x -0.51977 0.20507 -0.72484 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14895 0.74866 -0.59971 v5,v5c,v5x 0.14895 0.74866 -0.59971 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4935 E(BOTTOM)= -3.531 E(TOP)= -3.456 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4915520 -3.4915520 -3.4851631 -3.4851631 -3.4821437 :EIG00006: -3.4807317 -2.5412897 -2.5385444 -2.1099309 -2.1097672 :EIG00011: -2.1089655 -2.1089651 -2.1086079 -2.1086079 -2.1085295 :EIG00016: -2.1085295 -2.1071423 -2.1071286 -1.3819175 -1.3255337 :EIG00021: -1.1456624 -1.1456624 -1.1416620 -1.1413508 -1.1413508 :EIG00026: -1.1165856 -0.4273547 -0.3423860 -0.0392750 -0.0392750 :EIG00031: -0.0337539 0.0033385 0.0699099 0.0699099 0.1102710 :EIG00036: 0.1565837 0.1953978 0.1953978 0.2378674 0.2825643 :EIG00041: 0.2825643 0.3497812 0.3758270 0.3980786 0.4219542 :EIG00046: 0.4219542 0.4440510 0.4998687 0.6151098 0.6151098 :EIG00051: 0.6699419 0.6776094 0.7191503 0.7198512 0.7794611 :EIG00056: 0.7976876 0.8168916 0.8669058 0.8669058 0.8748921 :EIG00061: 0.8779494 0.8779494 0.9236092 0.9290989 1.0158457 :EIG00066: 1.0245983 1.0245983 1.1679140 1.2417069 1.2549720 :EIG00071: 1.2549720 1.2790013 1.4459580 1.4484141 1.4512464 :EIG00076: 1.4512464 1.4624617 1.4624617 1.5029001 1.5632873 :EIG00081: 1.6046185 1.6794881 1.7254687 1.7284375 1.7284375 :EIG00086: 1.7946222 1.8117848 1.8117848 1.8269008 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180973 0.227027 2.00000000 :BAN00039: 39 0.206066 0.283927 2.00000000 :BAN00040: 40 0.227237 0.284803 2.00000000 :BAN00041: 41 0.262009 0.316479 2.00000000 :BAN00042: 42 0.284123 0.352322 2.00000000 :BAN00043: 43 0.287941 0.387515 2.00000000 :BAN00044: 44 0.290977 0.398086 2.00000000 :BAN00045: 45 0.347076 0.422442 1.91132694 :BAN00046: 46 0.347076 0.422442 1.87397556 :BAN00047: 47 0.376913 0.508668 0.11836599 :BAN00048: 48 0.377112 0.523047 0.09633151 :BAN00049: 49 0.468746 0.615110 0.00000000 :BAN00050: 50 0.468746 0.615110 0.00000000 :BAN00051: 51 0.659005 0.741039 0.00000000 :BAN00052: 52 0.675955 0.760220 0.00000000 :BAN00053: 53 0.716557 0.785633 0.00000000 Energy to separate low and high energystates: -0.11214 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89862 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49475 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.060713 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3936 6.4424 6.1896 0.0280 2.1280 4.3144 0.0000 1.3099 1.2566 1.1920 2.4310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0904 -0.3911 6.0631 -3.4468 0.0732 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3032 0.1665 0.3792 0.1995 6.1164 0.3302 0.0219 0.2467 :VZZ001: EFG INSIDE SPHERE 1 = 0.890518 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788189 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1708 1.591010.0138 0.0104 0.5471 1.0439 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0838 -0.3476 0.0107 -0.5224 9.9573 -2.1086 0.0003 -2.3609 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1769 1.5802 0.2033 0.0565 0.3121 0.0101 0.3282 :VZZ002: EFG INSIDE SPHERE 2 = -4.404154 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892777 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1837 0.0098 1.9025 3.8054 0.0000 0.0234 0.0320 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5350 5.6114 -1.1424 0.0056 -0.9328 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0960 0.0965 0.0798 0.1781 0.1355 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.029921 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346694 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3601 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3412 0.0406 -1.1521 0.0117 -1.2816 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1420 5.3196 0.0075 0.0096 0.1437 0.0019 0.1040 :VZZ004: EFG INSIDE SPHERE 4 = 1.325940 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.932983631 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3951803775 = 26.1899073285 sum_i Sigma_oo(i)*n(i)/2= 82.0195640236 *n/2= 82.0400265528 :EORB -0.682779854084 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.386056067 Ry :2S 001: 2S -59.311500905 Ry :2PP001: 2P* -51.013603098 Ry :2P 001: 2P -50.096189470 Ry :3S 001: 3S -5.979644463 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 620.295 0.000 0.000 -620.295 :1S 002: 1S -860.211961323 Ry :2S 002: 2S -108.345131621 Ry :2PP002: 2P* -96.701580586 Ry :2P 002: 2P -94.014309899 Ry :3S 002: 3S -13.102553181 Ry :3PP002: 3P* -9.191530292 Ry :3P 002: 3P -8.822494143 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.420 0.000 0.000 97.420 :1S 003: 1S -289.310639056 Ry :2S 003: 2S -29.514679407 Ry :2PP003: 2P* -23.843325285 Ry :2P 003: 2P -23.572289629 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777252441 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.978150 0.000000 14883.118138 14889.096288 :RTO002: 2 39.000182 0.000000 34991.542622 35030.542804 :RTO003: 3 61.133162 0.000000 6037.072184 6098.205346 :RTO004: 4 23.386745 0.000000 439.213012 462.599757 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8231827 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0597800 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7873292 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8927764 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466942 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8287532 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0580139 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879448 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929221 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467426 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013316 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005709 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001128 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000371 :DIS : CHARGE DISTANCE ( 0.0013316 for atom 1 spin 1) 0.0005131 :BIG check (qbig,qrms,qtot) 0.444D-03 0.514D-03 0.513D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95687 DISTAN 0.0001872 :CHARG: CLM CHARGE TOTAL 4.31736 DISTAN 0.0004078 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.426D+01 :INFO : Number of Memory Steps 8 Skipping 169 :INFO : Reduction 0.9950 Expected 0.0106 Next 0.0115 All 0.9928 :INFO : Bounds 0.364D-01 0.200D+00 0.870D+01 0.364D-01 :DIRM : MEMORY 8/8 RESCALE 4.259 RED 0.995 PRED 0.011 NEXT 0.011 :INFO : DMIXM and Projections 0.364D-01 0.115D-01 :DIRP : |BROYD|= 0.220D-04 |PRATT|= 0.107D-03 ANGLE= 70.4 DEGREES :DIRB : |BROYD|= 0.491D-04 |PRATT|= 0.631D-03 ANGLE= 67.2 DEGREES MSEC1 MIXING SCHEME WITH 0.036 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8287526 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0580140 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879448 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929220 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467429 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.912119 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.357 0.000 0.000 175.357 partial forces :FOR003: 3.ATOM 3.065 0.000 0.000 -3.065 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.357 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.065 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.357000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.065000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE653:653. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39241E+00 :EFG001: EFG = 0.96653 *10**21 V / m**2 V20 TOT/SRF= 0.83704 -0.02315 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48327 0.00000 0.00000 -0.48327 0.00000 0.00000 0.00000 -0.48327 0.00000 0.00000 -0.48327 0.00000 0.00000 0.00000 0.96653 0.00000 0.00000 0.96653 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17757E+00 :EFG002: EFG = -4.38870 *10**21 V / m**2 V20 TOT/SRF= -3.80073 -0.01406 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19435 0.00000 0.00000 2.19435 0.00000 0.00000 0.00000 2.19435 0.00000 0.00000 2.19435 0.00000 0.00000 0.00000 -4.38870 0.00000 0.00000 -4.38870 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10544E+00 :EFG003: EFG = -0.04220 *10**21 V / m**2 V20 TOT/SRF= -0.03654 -0.01076 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02110 0.00000 0.00000 0.02110 0.00000 0.00000 0.00000 0.02110 0.00000 0.00000 0.02110 0.00000 0.00000 0.00000 -0.04220 0.00000 0.00000 -0.04220 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51444E+00 :EFG004: EFG = 1.30606 *10**21 V / m**2 V20 TOT/SRF= 1.13108 -0.01521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65303 0.00000 0.00000 -0.65303 0.00000 0.00000 0.00000 -0.65303 0.00000 0.00000 -0.65303 0.00000 0.00000 0.00000 1.30606 0.00000 0.00000 1.30606 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 795.622 0.000 0.000 795.622 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.488 0.000 0.000 -100.488 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4150994E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4150994E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3899482E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3899482E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312615E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312615E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105227E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105227E-01 :DEN : DENSITY INTEGRALS = -7306.496308 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51870 0.20507 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28751 -0.51870 -0.76880 v5,v5c,v5x -0.51977 0.20507 -0.72484 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14895 0.74866 -0.59971 v5,v5c,v5x 0.14895 0.74866 -0.59971 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4935 E(BOTTOM)= -3.531 E(TOP)= -3.456 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4915506 -3.4915506 -3.4851617 -3.4851617 -3.4821427 :EIG00006: -3.4807307 -2.5412901 -2.5385449 -2.1099308 -2.1097671 :EIG00011: -2.1089654 -2.1089649 -2.1086077 -2.1086077 -2.1085292 :EIG00016: -2.1085292 -2.1071421 -2.1071283 -1.3819180 -1.3255342 :EIG00021: -1.1456629 -1.1456629 -1.1416624 -1.1413513 -1.1413513 :EIG00026: -1.1165860 -0.4273543 -0.3423857 -0.0392755 -0.0392755 :EIG00031: -0.0337542 0.0033380 0.0699094 0.0699094 0.1102714 :EIG00036: 0.1565845 0.1953986 0.1953986 0.2378687 0.2825650 :EIG00041: 0.2825650 0.3497820 0.3758276 0.3980800 0.4219551 :EIG00046: 0.4219551 0.4440524 0.4998688 0.6151102 0.6151102 :EIG00051: 0.6699420 0.6776091 0.7191508 0.7198509 0.7794607 :EIG00056: 0.7976873 0.8168912 0.8669056 0.8669056 0.8748919 :EIG00061: 0.8779491 0.8779491 0.9236091 0.9290993 1.0158457 :EIG00066: 1.0245984 1.0245984 1.1679140 1.2417070 1.2549721 :EIG00071: 1.2549721 1.2790012 1.4459584 1.4484144 1.4512467 :EIG00076: 1.4512467 1.4624616 1.4624616 1.5028999 1.5632875 :EIG00081: 1.6046184 1.6794878 1.7254688 1.7284376 1.7284376 :EIG00086: 1.7946217 1.8117849 1.8117849 1.8269010 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.180973 0.227028 2.00000000 :BAN00039: 39 0.206067 0.283928 2.00000000 :BAN00040: 40 0.227238 0.284803 2.00000000 :BAN00041: 41 0.262011 0.316480 2.00000000 :BAN00042: 42 0.284124 0.352323 2.00000000 :BAN00043: 43 0.287941 0.387515 2.00000000 :BAN00044: 44 0.290978 0.398087 2.00000000 :BAN00045: 45 0.347077 0.422442 1.91132721 :BAN00046: 46 0.347077 0.422442 1.87397432 :BAN00047: 47 0.376914 0.508668 0.11836640 :BAN00048: 48 0.377113 0.523047 0.09633207 :BAN00049: 49 0.468747 0.615110 0.00000000 :BAN00050: 50 0.468747 0.615110 0.00000000 :BAN00051: 51 0.659005 0.741040 0.00000000 :BAN00052: 52 0.675955 0.760220 0.00000000 :BAN00053: 53 0.716557 0.785633 0.00000000 Energy to separate low and high energystates: -0.11214 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89862 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49475 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.060706 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3936 6.4424 6.1896 0.0280 2.1280 4.3144 0.0000 1.3099 1.2566 1.1920 2.4310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0904 -0.3911 6.0631 -3.4468 0.0732 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3032 0.1665 0.3792 0.1995 6.1164 0.3302 0.0219 0.2467 :VZZ001: EFG INSIDE SPHERE 1 = 0.890440 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788191 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1708 1.591010.0138 0.0104 0.5471 1.0439 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0838 -0.3476 0.0107 -0.5224 9.9573 -2.1086 0.0003 -2.3609 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1769 1.5802 0.2033 0.0565 0.3121 0.0101 0.3282 :VZZ002: EFG INSIDE SPHERE 2 = -4.404193 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892777 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1837 0.0098 1.9025 3.8054 0.0000 0.0234 0.0320 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5350 5.6114 -1.1424 0.0056 -0.9328 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0960 0.0965 0.0798 0.1781 0.1355 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.029919 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346695 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3601 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3412 0.0406 -1.1520 0.0117 -1.2816 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1420 5.3196 0.0075 0.0096 0.1437 0.0019 0.1040 :VZZ004: EFG INSIDE SPHERE 4 = 1.325931 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.932958597 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3951803775 = 26.1899073285 sum_i Sigma_oo(i)*n(i)/2= 82.0195640236 *n/2= 82.0400265528 :EORB -0.682779854084 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.386054967 Ry :2S 001: 2S -59.311499485 Ry :2PP001: 2P* -51.013601715 Ry :2P 001: 2P -50.096188083 Ry :3S 001: 3S -5.979643159 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 620.278 0.000 0.000 -620.278 :1S 002: 1S -860.211961291 Ry :2S 002: 2S -108.345131571 Ry :2PP002: 2P* -96.701580541 Ry :2P 002: 2P -94.014309853 Ry :3S 002: 3S -13.102552991 Ry :3PP002: 3P* -9.191530103 Ry :3P 002: 3P -8.822493952 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.422 0.000 0.000 97.422 :1S 003: 1S -289.310639387 Ry :2S 003: 2S -29.514679819 Ry :2PP003: 2P* -23.843325688 Ry :2P 003: 2P -23.572290032 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777253051 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.978146 0.000000 14883.118104 14889.096250 :RTO002: 2 39.000179 0.000000 34991.542607 35030.542786 :RTO003: 3 61.133164 0.000000 6037.072182 6098.205347 :RTO004: 4 23.386746 0.000000 439.213012 462.599758 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8231925 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0597722 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7873310 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8927772 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466946 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8287526 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0580140 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879448 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929220 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467429 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013252 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005692 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001121 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000370 :DIS : CHARGE DISTANCE ( 0.0013252 for atom 1 spin 1) 0.0005109 :BIG check (qbig,qrms,qtot) 0.442D-03 0.512D-03 0.511D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95687 DISTAN 0.0001866 :CHARG: CLM CHARGE TOTAL 4.31736 DISTAN 0.0004062 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.499D+01 :INFO : Number of Memory Steps 8 Skipping 170 :INFO : Reduction 0.9962 Expected 0.0115 Next 0.4342 All 0.9960 :INFO : Bounds 0.365D-01 0.200D+00 0.230D+00 0.365D-01 :DIRM : MEMORY 8/8 RESCALE 4.986 RED 0.996 PRED 0.011 NEXT 0.434 :INFO : DMIXM and Projections 0.365D-01 0.434D+00 :DIRP : |BROYD|= 0.352D-02 |PRATT|= 0.125D-03 ANGLE= 76.6 DEGREES :DIRB : |BROYD|= 0.568D-02 |PRATT|= 0.634D-03 ANGLE= 62.3 DEGREES MSEC1 MIXING SCHEME WITH 0.037 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8286947 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0582076 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878177 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929031 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467242 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.912117 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.344 0.000 0.000 175.344 partial forces :FOR003: 3.ATOM 3.066 0.000 0.000 -3.066 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.344 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.066 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.344000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.066000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE654:654. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39263E+00 :EFG001: EFG = 0.97625 *10**21 V / m**2 V20 TOT/SRF= 0.84546 -0.02310 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48813 0.00000 0.00000 -0.48813 0.00000 0.00000 0.00000 -0.48813 0.00000 0.00000 -0.48813 0.00000 0.00000 0.00000 0.97625 0.00000 0.00000 0.97625 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17759E+00 :EFG002: EFG = -4.43937 *10**21 V / m**2 V20 TOT/SRF= -3.84461 -0.01404 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21969 0.00000 0.00000 2.21969 0.00000 0.00000 0.00000 2.21969 0.00000 0.00000 2.21969 0.00000 0.00000 0.00000 -4.43937 0.00000 0.00000 -4.43937 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10535E+00 :EFG003: EFG = -0.04331 *10**21 V / m**2 V20 TOT/SRF= -0.03751 -0.01082 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02166 0.00000 0.00000 0.02166 0.00000 0.00000 0.00000 0.02166 0.00000 0.00000 0.02166 0.00000 0.00000 0.00000 -0.04331 0.00000 0.00000 -0.04331 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51433E+00 :EFG004: EFG = 1.30682 *10**21 V / m**2 V20 TOT/SRF= 1.13174 -0.01520 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65341 0.00000 0.00000 -0.65341 0.00000 0.00000 0.00000 -0.65341 0.00000 0.00000 -0.65341 0.00000 0.00000 0.00000 1.30682 0.00000 0.00000 1.30682 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 791.900 0.000 0.000 791.900 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 102.144 0.000 0.000 -102.144 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4144258E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4144258E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3890576E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3890576E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312704E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312704E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105032E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105032E-01 :DEN : DENSITY INTEGRALS = -7306.501286 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51855 0.20495 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28733 -0.51855 -0.76879 v5,v5c,v5x -0.51989 0.20495 -0.72484 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14895 0.74867 -0.59971 v5,v5c,v5x 0.14895 0.74867 -0.59971 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4930 E(BOTTOM)= -3.530 E(TOP)= -3.456 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4913522 -3.4913522 -3.4849636 -3.4849636 -3.4818343 :EIG00006: -3.4804222 -2.5413847 -2.5386394 -2.1099369 -2.1097732 :EIG00011: -2.1089709 -2.1089705 -2.1086036 -2.1086036 -2.1085252 :EIG00016: -2.1085252 -2.1071347 -2.1071209 -1.3820503 -1.3256714 :EIG00021: -1.1457591 -1.1457591 -1.1417497 -1.1414477 -1.1414477 :EIG00026: -1.1166767 -0.4272792 -0.3423498 -0.0394051 -0.0394051 :EIG00031: -0.0338621 0.0032058 0.0697754 0.0697754 0.1103556 :EIG00036: 0.1566961 0.1955754 0.1955754 0.2380562 0.2827066 :EIG00041: 0.2827066 0.3500192 0.3759963 0.3982650 0.4221412 :EIG00046: 0.4221412 0.4442458 0.4998769 0.6151950 0.6151950 :EIG00051: 0.6699575 0.6775899 0.7192230 0.7198168 0.7793682 :EIG00056: 0.7976212 0.8167999 0.8668629 0.8668629 0.8748420 :EIG00061: 0.8778889 0.8778889 0.9235765 0.9291938 1.0158584 :EIG00066: 1.0246085 1.0246085 1.1679224 1.2417266 1.2549774 :EIG00071: 1.2549774 1.2789280 1.4460349 1.4484704 1.4513216 :EIG00076: 1.4513216 1.4624349 1.4624349 1.5029006 1.5633346 :EIG00081: 1.6046182 1.6794809 1.7255030 1.7284473 1.7284473 :EIG00086: 1.7945296 1.8117953 1.8117953 1.8269429 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181082 0.227100 2.00000000 :BAN00039: 39 0.206226 0.284100 2.00000000 :BAN00040: 40 0.227403 0.284923 2.00000000 :BAN00041: 41 0.262202 0.316687 2.00000000 :BAN00042: 42 0.284323 0.352568 2.00000000 :BAN00043: 43 0.288147 0.387667 2.00000000 :BAN00044: 44 0.291037 0.398272 2.00000000 :BAN00045: 45 0.347298 0.422628 1.91126494 :BAN00046: 46 0.347298 0.422628 1.87379785 :BAN00047: 47 0.377168 0.508773 0.11839912 :BAN00048: 48 0.377367 0.523144 0.09653809 :BAN00049: 49 0.468948 0.615195 0.00000000 :BAN00050: 50 0.468948 0.615195 0.00000000 :BAN00051: 51 0.658956 0.741055 0.00000000 :BAN00052: 52 0.675932 0.760195 0.00000000 :BAN00053: 53 0.716601 0.785609 0.00000000 Energy to separate low and high energystates: -0.11226 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89880 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49493 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059151 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4424 6.1881 0.0280 2.1280 4.3144 0.0000 1.3095 1.2567 1.1921 2.4298 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4466 0.0732 -0.3786 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3032 0.1666 0.3792 0.1996 6.1149 0.3304 0.0219 0.2468 :VZZ001: EFG INSIDE SPHERE 1 = 0.928260 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788644 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1708 1.591410.0138 0.0104 0.5473 1.0441 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0839 -0.3476 0.0107 -0.5226 9.9573 -2.1086 0.0003 -2.3616 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1770 1.5807 0.2034 0.0565 0.3123 0.0101 0.3284 :VZZ002: EFG INSIDE SPHERE 2 = -4.412954 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892927 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1425 0.0056 -0.9327 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0961 0.0965 0.0798 0.1782 0.1357 0.0089 0.0649 :VZZ003: EFG INSIDE SPHERE 3 = -0.030867 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346808 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3414 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1422 5.3197 0.0073 0.0096 0.1438 0.0019 0.1041 :VZZ004: EFG INSIDE SPHERE 4 = 1.324231 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.929680869 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3951803775 = 26.1899073285 sum_i Sigma_oo(i)*n(i)/2= 82.0195640236 *n/2= 82.0400265528 :EORB -0.682779854084 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385882892 Ry :2S 001: 2S -59.311300333 Ry :2PP001: 2P* -51.013406414 Ry :2P 001: 2P -50.095992427 Ry :3S 001: 3S -5.979408034 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 617.799 0.000 0.000 -617.799 :1S 002: 1S -860.211964064 Ry :2S 002: 2S -108.345129372 Ry :2PP002: 2P* -96.701579025 Ry :2P 002: 2P -94.014308255 Ry :3S 002: 3S -13.102552508 Ry :3PP002: 3P* -9.191529756 Ry :3P 002: 3P -8.822493696 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 98.671 0.000 0.000 98.671 :1S 003: 1S -289.310743690 Ry :2S 003: 2S -29.514778878 Ry :2PP003: 2P* -23.843425258 Ry :2P 003: 2P -23.572389568 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777436859 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.976924 0.000000 14883.117351 14889.094275 :RTO002: 2 39.000644 0.000000 34991.541224 35030.541867 :RTO003: 3 61.133619 0.000000 6037.072059 6098.205677 :RTO004: 4 23.387041 0.000000 439.213087 462.600128 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8248706 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0582170 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877841 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929268 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3468080 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8286947 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0582076 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878177 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929031 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467242 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002029 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000670 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000220 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000905 :DIS : CHARGE DISTANCE ( 0.0002029 for atom 1 spin 1) 0.0000956 :BIG check (qbig,qrms,qtot) 0.676D-04 0.824D-04 0.956D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95690 DISTAN 0.0001951 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0001451 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.452D+01 :INFO : Number of Memory Steps 8 Skipping 171 :INFO : Reduction 0.7813 Expected 0.4342 Next 0.9541 All 0.3985 :INFO : Bounds 0.731D-01 0.200D+00 0.105D+00 0.731D-01 :DIRM : MEMORY 8/8 RESCALE 4.524 RED 0.781 PRED 0.434 NEXT 0.954 :INFO : DMIXM and Projections 0.731D-01 0.954D+00 :DIRP : |BROYD|= 0.187D-03 |PRATT|= 0.238D-03 ANGLE= 101.0 DEGREES :DIRB : |BROYD|= 0.730D-03 |PRATT|= 0.504D-03 ANGLE= 47.7 DEGREES MSEC1 MIXING SCHEME WITH 0.073 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8287020 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0582105 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878038 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929020 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467328 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.911767 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.101 0.000 0.000 174.101 partial forces :FOR003: 3.ATOM 3.473 0.000 0.000 -3.473 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.101 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.473 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.101000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.473000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE655:655. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39263E+00 :EFG001: EFG = 0.96882 *10**21 V / m**2 V20 TOT/SRF= 0.83903 -0.02314 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48441 0.00000 0.00000 -0.48441 0.00000 0.00000 0.00000 -0.48441 0.00000 0.00000 -0.48441 0.00000 0.00000 0.00000 0.96882 0.00000 0.00000 0.96882 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17758E+00 :EFG002: EFG = -4.44198 *10**21 V / m**2 V20 TOT/SRF= -3.84687 -0.01402 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22099 0.00000 0.00000 2.22099 0.00000 0.00000 0.00000 2.22099 0.00000 0.00000 2.22099 0.00000 0.00000 0.00000 -4.44198 0.00000 0.00000 -4.44198 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10535E+00 :EFG003: EFG = -0.04360 *10**21 V / m**2 V20 TOT/SRF= -0.03776 -0.01083 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02180 0.00000 0.00000 0.02180 0.00000 0.00000 0.00000 0.02180 0.00000 0.00000 0.02180 0.00000 0.00000 0.00000 -0.04360 0.00000 0.00000 -0.04360 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51433E+00 :EFG004: EFG = 1.30696 *10**21 V / m**2 V20 TOT/SRF= 1.13186 -0.01521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65348 0.00000 0.00000 -0.65348 0.00000 0.00000 0.00000 -0.65348 0.00000 0.00000 -0.65348 0.00000 0.00000 0.00000 1.30696 0.00000 0.00000 1.30696 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 792.157 0.000 0.000 792.157 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 101.519 0.000 0.000 -101.519 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4143980E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4143980E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3890293E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3890293E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312718E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312718E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105012E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105012E-01 :DEN : DENSITY INTEGRALS = -7306.500588 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51858 0.20494 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28736 -0.51858 -0.76878 v5,v5c,v5x -0.51989 0.20494 -0.72483 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14895 0.74867 -0.59971 v5,v5c,v5x 0.14895 0.74867 -0.59971 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4930 E(BOTTOM)= -3.530 E(TOP)= -3.456 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4913685 -3.4913685 -3.4849799 -3.4849799 -3.4818114 :EIG00006: -3.4803993 -2.5413841 -2.5386387 -2.1099508 -2.1097871 :EIG00011: -2.1089849 -2.1089844 -2.1086177 -2.1086177 -2.1085393 :EIG00016: -2.1085393 -2.1071488 -2.1071350 -1.3820404 -1.3256603 :EIG00021: -1.1457586 -1.1457586 -1.1417489 -1.1414471 -1.1414471 :EIG00026: -1.1166753 -0.4272841 -0.3423531 -0.0393966 -0.0393966 :EIG00031: -0.0338550 0.0032159 0.0697858 0.0697858 0.1103536 :EIG00036: 0.1566853 0.1955777 0.1955777 0.2380372 0.2827062 :EIG00041: 0.2827062 0.3500313 0.3760053 0.3982445 0.4221438 :EIG00046: 0.4221438 0.4442251 0.4998756 0.6151975 0.6151975 :EIG00051: 0.6699575 0.6775944 0.7192159 0.7198231 0.7793688 :EIG00056: 0.7976220 0.8168011 0.8668625 0.8668625 0.8748440 :EIG00061: 0.8778900 0.8778900 0.9235756 0.9291961 1.0158632 :EIG00066: 1.0246059 1.0246059 1.1679191 1.2417247 1.2549754 :EIG00071: 1.2549754 1.2789254 1.4460325 1.4484714 1.4513221 :EIG00076: 1.4513221 1.4624360 1.4624360 1.5029014 1.5633325 :EIG00081: 1.6046163 1.6794850 1.7255038 1.7284494 1.7284494 :EIG00086: 1.7945278 1.8117928 1.8117928 1.8269498 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181080 0.227098 2.00000000 :BAN00039: 39 0.206227 0.284103 2.00000000 :BAN00040: 40 0.227399 0.284924 2.00000000 :BAN00041: 41 0.262187 0.316677 2.00000000 :BAN00042: 42 0.284319 0.352578 2.00000000 :BAN00043: 43 0.288149 0.387676 2.00000000 :BAN00044: 44 0.291032 0.398252 2.00000000 :BAN00045: 45 0.347302 0.422630 1.91124156 :BAN00046: 46 0.347302 0.422630 1.87381426 :BAN00047: 47 0.377173 0.508773 0.11838837 :BAN00048: 48 0.377372 0.523141 0.09656212 :BAN00049: 49 0.468942 0.615198 0.00000000 :BAN00050: 50 0.468942 0.615198 0.00000000 :BAN00051: 51 0.658961 0.741057 0.00000000 :BAN00052: 52 0.675936 0.760197 0.00000000 :BAN00053: 53 0.716602 0.785610 0.00000000 Energy to separate low and high energystates: -0.11226 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89880 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49467 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.060034 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4424 6.1890 0.0280 2.1280 4.3144 0.0000 1.3085 1.2607 1.1933 2.4266 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4466 0.0732 -0.3786 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3032 0.1663 0.3793 0.1995 6.1158 0.3303 0.0219 0.2468 :VZZ001: EFG INSIDE SPHERE 1 = 1.134340 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788360 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591110.0138 0.0104 0.5470 1.0440 0.0000 2.0029 2.0048 2.0027 4.0034 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0839 -0.3476 0.0107 -0.5226 9.9573 -2.1087 0.0003 -2.3617 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1771 1.5804 0.2035 0.0565 0.3121 0.0101 0.3282 :VZZ002: EFG INSIDE SPHERE 2 = -4.377616 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892876 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1425 0.0056 -0.9327 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0798 0.1782 0.1358 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.030708 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346760 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3414 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1425 5.3196 0.0073 0.0096 0.1439 0.0019 0.1042 :VZZ004: EFG INSIDE SPHERE 4 = 1.325322 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.930445737 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3703458358 = 26.186170746 sum_i Sigma_oo(i)*n(i)/2= 81.9961332313 *n/2= 82.0115248931 :EORB -0.682240797626 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385870932 Ry :2S 001: 2S -59.311296121 Ry :2PP001: 2P* -51.013401169 Ry :2P 001: 2P -50.095987275 Ry :3S 001: 3S -5.979411190 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 617.927 0.000 0.000 -617.927 :1S 002: 1S -860.211990312 Ry :2S 002: 2S -108.345152324 Ry :2PP002: 2P* -96.701602595 Ry :2P 002: 2P -94.014331742 Ry :3S 002: 3S -13.102567266 Ry :3PP002: 3P* -9.191544427 Ry :3P 002: 3P -8.822508209 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 98.247 0.000 0.000 98.247 :1S 003: 1S -289.310743784 Ry :2S 003: 2S -29.514778904 Ry :2PP003: 2P* -23.843425298 Ry :2P 003: 2P -23.572389606 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777402526 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.976557 0.000000 14883.117180 14889.093738 :RTO002: 2 39.002787 0.000000 34991.541475 35030.544262 :RTO003: 3 61.133641 0.000000 6037.072059 6098.205700 :RTO004: 4 23.386928 0.000000 439.213056 462.599985 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8238709 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0591003 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7875000 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928753 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467602 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8287020 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0582105 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878038 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929020 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467328 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007691 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002716 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000256 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000242 :DIS : CHARGE DISTANCE ( 0.0007691 for atom 1 spin 1) 0.0002726 :BIG check (qbig,qrms,qtot) 0.256D-03 0.289D-03 0.273D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95687 DISTAN 0.0002235 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0002854 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.438D+01 :INFO : Number of Memory Steps 8 Skipping 172 :INFO : Reduction 1.6094 Expected 0.9541 Next 0.3667 All 1.8240 :INFO : Bounds 0.400D-01 0.200D+00 0.273D+00 0.400D-01 :DIRM : MEMORY 8/8 RESCALE 4.383 RED 1.609 PRED 0.954 NEXT 0.367 :INFO : DMIXM and Projections 0.400D-01 0.367D+00 :DIRP : |BROYD|= 0.687D-03 |PRATT|= 0.145D-03 ANGLE= 52.5 DEGREES :DIRB : |BROYD|= 0.108D-02 |PRATT|= 0.500D-03 ANGLE= 61.9 DEGREES MSEC1 MIXING SCHEME WITH 0.040 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8286303 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0582546 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878090 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929074 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467138 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.911757 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.230 0.000 0.000 174.230 partial forces :FOR003: 3.ATOM 3.272 0.000 0.000 -3.272 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.230 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.272 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.230000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.272000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE656:656. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39266E+00 :EFG001: EFG = 0.97625 *10**21 V / m**2 V20 TOT/SRF= 0.84546 -0.02313 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48813 0.00000 0.00000 -0.48813 0.00000 0.00000 0.00000 -0.48813 0.00000 0.00000 -0.48813 0.00000 0.00000 0.00000 0.97625 0.00000 0.00000 0.97625 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17760E+00 :EFG002: EFG = -4.43383 *10**21 V / m**2 V20 TOT/SRF= -3.83981 -0.01402 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21691 0.00000 0.00000 2.21691 0.00000 0.00000 0.00000 2.21691 0.00000 0.00000 2.21691 0.00000 0.00000 0.00000 -4.43383 0.00000 0.00000 -4.43383 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10533E+00 :EFG003: EFG = -0.04468 *10**21 V / m**2 V20 TOT/SRF= -0.03869 -0.01085 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02234 0.00000 0.00000 0.02234 0.00000 0.00000 0.00000 0.02234 0.00000 0.00000 0.02234 0.00000 0.00000 0.00000 -0.04468 0.00000 0.00000 -0.04468 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51430E+00 :EFG004: EFG = 1.30765 *10**21 V / m**2 V20 TOT/SRF= 1.13246 -0.01523 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65383 0.00000 0.00000 -0.65383 0.00000 0.00000 0.00000 -0.65383 0.00000 0.00000 -0.65383 0.00000 0.00000 0.00000 1.30765 0.00000 0.00000 1.30765 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 791.569 0.000 0.000 791.569 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 101.515 0.000 0.000 -101.515 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4145319E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4145319E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3891441E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3891441E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312602E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312602E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105076E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105076E-01 :DEN : DENSITY INTEGRALS = -7306.500869 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51852 0.20490 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28730 -0.51852 -0.76878 v5,v5c,v5x -0.51993 0.20490 -0.72483 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14895 0.74866 -0.59971 v5,v5c,v5x 0.14895 0.74866 -0.59971 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4930 E(BOTTOM)= -3.530 E(TOP)= -3.456 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4913039 -3.4913039 -3.4849152 -3.4849152 -3.4817727 :EIG00006: -3.4803606 -2.5414036 -2.5386581 -2.1099597 -2.1097960 :EIG00011: -2.1089940 -2.1089936 -2.1086286 -2.1086286 -2.1085502 :EIG00016: -2.1085502 -2.1071603 -2.1071465 -1.3820739 -1.3256956 :EIG00021: -1.1457784 -1.1457784 -1.1417671 -1.1414669 -1.1414669 :EIG00026: -1.1166950 -0.4272646 -0.3423414 -0.0394302 -0.0394302 :EIG00031: -0.0338820 0.0031831 0.0697515 0.0697515 0.1103714 :EIG00036: 0.1567199 0.1956110 0.1956110 0.2380962 0.2827349 :EIG00041: 0.2827349 0.3500681 0.3760306 0.3983088 0.4221798 :EIG00046: 0.4221798 0.4442888 0.4998789 0.6152151 0.6152151 :EIG00051: 0.6699602 0.6775901 0.7192431 0.7198176 0.7793481 :EIG00056: 0.7976077 0.8167816 0.8668550 0.8668550 0.8748329 :EIG00061: 0.8778779 0.8778779 0.9235627 0.9292098 1.0158620 :EIG00066: 1.0246112 1.0246112 1.1679262 1.2417321 1.2549746 :EIG00071: 1.2549746 1.2789040 1.4460529 1.4484836 1.4513343 :EIG00076: 1.4513343 1.4624284 1.4624284 1.5029044 1.5633435 :EIG00081: 1.6046130 1.6794840 1.7255088 1.7284512 1.7284512 :EIG00086: 1.7945021 1.8117954 1.8117954 1.8269531 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181105 0.227118 2.00000000 :BAN00039: 39 0.206258 0.284135 2.00000000 :BAN00040: 40 0.227437 0.284945 2.00000000 :BAN00041: 41 0.262243 0.316731 2.00000000 :BAN00042: 42 0.284364 0.352617 2.00000000 :BAN00043: 43 0.288191 0.387699 2.00000000 :BAN00044: 44 0.291049 0.398316 2.00000000 :BAN00045: 45 0.347343 0.422666 1.91125994 :BAN00046: 46 0.347343 0.422666 1.87376649 :BAN00047: 47 0.377220 0.508797 0.11840031 :BAN00048: 48 0.377418 0.523165 0.09657325 :BAN00049: 49 0.468990 0.615215 0.00000000 :BAN00050: 50 0.468990 0.615215 0.00000000 :BAN00051: 51 0.658952 0.741060 0.00000000 :BAN00052: 52 0.675932 0.760191 0.00000000 :BAN00053: 53 0.716612 0.785605 0.00000000 Energy to separate low and high energystates: -0.11229 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89884 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49472 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059714 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4424 6.1887 0.0280 2.1280 4.3144 0.0000 1.3085 1.2605 1.1932 2.4265 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4466 0.0732 -0.3786 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1663 0.3793 0.1995 6.1155 0.3304 0.0219 0.2468 :VZZ001: EFG INSIDE SPHERE 1 = 1.127374 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788445 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591210.0138 0.0104 0.5471 1.0441 0.0000 2.0029 2.0048 2.0027 4.0034 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0839 -0.3476 0.0107 -0.5227 9.9573 -2.1087 0.0003 -2.3617 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1771 1.5805 0.2035 0.0565 0.3122 0.0101 0.3283 :VZZ002: EFG INSIDE SPHERE 2 = -4.379252 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892905 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1425 0.0056 -0.9327 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0798 0.1782 0.1358 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.031037 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346784 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3414 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1425 5.3197 0.0073 0.0096 0.1440 0.0019 0.1042 :VZZ004: EFG INSIDE SPHERE 4 = 1.324894 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.929904325 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3703458358 = 26.186170746 sum_i Sigma_oo(i)*n(i)/2= 81.9961332313 *n/2= 82.0115248931 :EORB -0.682240797626 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385802501 Ry :2S 001: 2S -59.311234281 Ry :2PP001: 2P* -51.013338452 Ry :2P 001: 2P -50.095924636 Ry :3S 001: 3S -5.979354536 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 617.674 0.000 0.000 -617.674 :1S 002: 1S -860.212040901 Ry :2S 002: 2S -108.345192586 Ry :2PP002: 2P* -96.701644879 Ry :2P 002: 2P -94.014373759 Ry :3S 002: 3S -13.102579440 Ry :3PP002: 3P* -9.191556324 Ry :3P 002: 3P -8.822519580 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 98.343 0.000 0.000 98.343 :1S 003: 1S -289.310775475 Ry :2S 003: 2S -29.514802998 Ry :2PP003: 2P* -23.843450266 Ry :2P 003: 2P -23.572414525 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777429470 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.976379 0.000000 14883.118170 14889.094550 :RTO002: 2 39.002705 0.000000 34991.542752 35030.545458 :RTO003: 3 61.133741 0.000000 6037.072186 6098.205926 :RTO004: 4 23.386960 0.000000 439.213036 462.599995 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8242328 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0587807 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7875852 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929049 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467840 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8286303 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0582546 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878090 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929074 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467138 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004893 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002200 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000130 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000566 :DIS : CHARGE DISTANCE ( 0.0004893 for atom 1 spin 1) 0.0001947 :BIG check (qbig,qrms,qtot) 0.163D-03 0.191D-03 0.195D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95680 DISTAN 0.0001952 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0002304 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.423D+01 :INFO : Number of Memory Steps 8 Skipping 173 :INFO : Reduction 0.8410 Expected 0.3667 Next 0.4150 All 0.8127 :INFO : Bounds 0.493D-01 0.200D+00 0.241D+00 0.493D-01 :DIRM : MEMORY 8/8 RESCALE 4.228 RED 0.841 PRED 0.367 NEXT 0.415 :INFO : DMIXM and Projections 0.493D-01 0.415D+00 :DIRP : |BROYD|= 0.641D-03 |PRATT|= 0.150D-03 ANGLE= 43.4 DEGREES :DIRB : |BROYD|= 0.117D-02 |PRATT|= 0.499D-03 ANGLE= 49.6 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8285879 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0582646 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878227 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929133 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467054 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.911683 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 173.895 0.000 0.000 173.895 partial forces :FOR003: 3.ATOM 3.172 0.000 0.000 -3.172 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 173.895 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.172 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 173.895000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.172000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE657:657. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39265E+00 :EFG001: EFG = 0.98376 *10**21 V / m**2 V20 TOT/SRF= 0.85196 -0.02308 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49188 0.00000 0.00000 -0.49188 0.00000 0.00000 0.00000 -0.49188 0.00000 0.00000 -0.49188 0.00000 0.00000 0.00000 0.98376 0.00000 0.00000 0.98376 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17760E+00 :EFG002: EFG = -4.42380 *10**21 V / m**2 V20 TOT/SRF= -3.83112 -0.01404 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21190 0.00000 0.00000 2.21190 0.00000 0.00000 0.00000 2.21190 0.00000 0.00000 2.21190 0.00000 0.00000 0.00000 -4.42380 0.00000 0.00000 -4.42380 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10533E+00 :EFG003: EFG = -0.04491 *10**21 V / m**2 V20 TOT/SRF= -0.03889 -0.01085 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02246 0.00000 0.00000 0.02246 0.00000 0.00000 0.00000 0.02246 0.00000 0.00000 0.02246 0.00000 0.00000 0.00000 -0.04491 0.00000 0.00000 -0.04491 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51430E+00 :EFG004: EFG = 1.30763 *10**21 V / m**2 V20 TOT/SRF= 1.13244 -0.01522 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65382 0.00000 0.00000 -0.65382 0.00000 0.00000 0.00000 -0.65382 0.00000 0.00000 -0.65382 0.00000 0.00000 0.00000 1.30763 0.00000 0.00000 1.30763 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 791.449 0.000 0.000 791.449 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 101.712 0.000 0.000 -101.712 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4147136E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4147136E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3893302E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3893302E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312563E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312563E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105104E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105104E-01 :DEN : DENSITY INTEGRALS = -7306.500828 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51847 0.20490 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28726 -0.51847 -0.76879 v5,v5c,v5x -0.51993 0.20490 -0.72483 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14895 0.74866 -0.59971 v5,v5c,v5x 0.14895 0.74866 -0.59971 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4912731 -3.4912731 -3.4848849 -3.4848849 -3.4817923 :EIG00006: -3.4803803 -2.5414007 -2.5386552 -2.1099664 -2.1098027 :EIG00011: -2.1090009 -2.1090004 -2.1086364 -2.1086364 -2.1085581 :EIG00016: -2.1085581 -2.1071687 -2.1071549 -1.3820792 -1.3257018 :EIG00021: -1.1457760 -1.1457760 -1.1417644 -1.1414644 -1.1414644 :EIG00026: -1.1166930 -0.4272621 -0.3423412 -0.0394349 -0.0394349 :EIG00031: -0.0338855 0.0031775 0.0697458 0.0697458 0.1103741 :EIG00036: 0.1567369 0.1956108 0.1956108 0.2381262 0.2827359 :EIG00041: 0.2827359 0.3500588 0.3760234 0.3983439 0.4221813 :EIG00046: 0.4221813 0.4443226 0.4998810 0.6152137 0.6152137 :EIG00051: 0.6699594 0.6775876 0.7192564 0.7198129 0.7793490 :EIG00056: 0.7976088 0.8167823 0.8668581 0.8668581 0.8748317 :EIG00061: 0.8778790 0.8778790 0.9235623 0.9292074 1.0158568 :EIG00066: 1.0246148 1.0246148 1.1679326 1.2417340 1.2549758 :EIG00071: 1.2549758 1.2789047 1.4460558 1.4484806 1.4513339 :EIG00076: 1.4513339 1.4624271 1.4624271 1.5029049 1.5633467 :EIG00081: 1.6046138 1.6794805 1.7255082 1.7284498 1.7284498 :EIG00086: 1.7945037 1.8117971 1.8117971 1.8269462 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181107 0.227121 2.00000000 :BAN00039: 39 0.206259 0.284135 2.00000000 :BAN00040: 40 0.227445 0.284946 2.00000000 :BAN00041: 41 0.262268 0.316750 2.00000000 :BAN00042: 42 0.284375 0.352611 2.00000000 :BAN00043: 43 0.288195 0.387692 2.00000000 :BAN00044: 44 0.291055 0.398351 2.00000000 :BAN00045: 45 0.347345 0.422668 1.91129350 :BAN00046: 46 0.347345 0.422668 1.87374444 :BAN00047: 47 0.377221 0.508801 0.11841420 :BAN00048: 48 0.377420 0.523172 0.09654786 :BAN00049: 49 0.469003 0.615214 0.00000000 :BAN00050: 50 0.469003 0.615214 0.00000000 :BAN00051: 51 0.658949 0.741060 0.00000000 :BAN00052: 52 0.675929 0.760191 0.00000000 :BAN00053: 53 0.716611 0.785606 0.00000000 Energy to separate low and high energystates: -0.11229 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89885 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49473 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059641 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4424 6.1886 0.0280 2.1280 4.3144 0.0000 1.3086 1.2603 1.1931 2.4266 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4465 0.0732 -0.3786 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1663 0.3793 0.1995 6.1154 0.3304 0.0219 0.2468 :VZZ001: EFG INSIDE SPHERE 1 = 1.112376 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788467 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591210.0138 0.0104 0.5471 1.0441 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0839 -0.3476 0.0107 -0.5227 9.9573 -2.1087 0.0003 -2.3616 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1771 1.5805 0.2035 0.0565 0.3122 0.0101 0.3283 :VZZ002: EFG INSIDE SPHERE 2 = -4.379188 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892905 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1425 0.0056 -0.9327 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0798 0.1782 0.1358 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.031119 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346794 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3414 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1425 5.3197 0.0073 0.0096 0.1440 0.0019 0.1042 :VZZ004: EFG INSIDE SPHERE 4 = 1.324876 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.929763612 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3703458358 = 26.186170746 sum_i Sigma_oo(i)*n(i)/2= 81.9961332313 *n/2= 82.0115248931 :EORB -0.682240797626 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385787572 Ry :2S 001: 2S -59.311218285 Ry :2PP001: 2P* -51.013322585 Ry :2P 001: 2P -50.095908758 Ry :3S 001: 3S -5.979339276 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 617.668 0.000 0.000 -617.668 :1S 002: 1S -860.212065571 Ry :2S 002: 2S -108.345213435 Ry :2PP002: 2P* -96.701666505 Ry :2P 002: 2P -94.014395281 Ry :3S 002: 3S -13.102587858 Ry :3PP002: 3P* -9.191564589 Ry :3P 002: 3P -8.822527595 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 98.488 0.000 0.000 98.488 :1S 003: 1S -289.310772230 Ry :2S 003: 2S -29.514798814 Ry :2PP003: 2P* -23.843446185 Ry :2P 003: 2P -23.572410440 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777444194 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.976368 0.000000 14883.118633 14889.095001 :RTO002: 2 39.002647 0.000000 34991.543567 35030.546215 :RTO003: 3 61.133720 0.000000 6037.072232 6098.205952 :RTO004: 4 23.387009 0.000000 439.213041 462.600049 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8243172 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0587071 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7876070 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929043 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467943 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8285879 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0582646 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878227 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929133 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467054 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004935 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002289 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000143 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000743 :DIS : CHARGE DISTANCE ( 0.0004935 for atom 1 spin 1) 0.0002027 :BIG check (qbig,qrms,qtot) 0.164D-03 0.194D-03 0.203D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95686 DISTAN 0.0001631 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0002155 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.412D+01 :INFO : Number of Memory Steps 8 Skipping 174 :INFO : Reduction 0.8868 Expected 0.4150 Next 0.4500 All 0.9272 :INFO : Bounds 0.532D-01 0.200D+00 0.222D+00 0.532D-01 :DIRM : MEMORY 8/8 RESCALE 4.123 RED 0.887 PRED 0.415 NEXT 0.450 :INFO : DMIXM and Projections 0.532D-01 0.450D+00 :DIRP : |BROYD|= 0.110D-03 |PRATT|= 0.132D-03 ANGLE= 94.8 DEGREES :DIRB : |BROYD|= 0.190D-03 |PRATT|= 0.498D-03 ANGLE= 102.7 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8285791 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0582693 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878230 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929144 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467036 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.911677 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 173.781 0.000 0.000 173.781 partial forces :FOR003: 3.ATOM 3.224 0.000 0.000 -3.224 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 173.781 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.224 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 173.781000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.224000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE658:658. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39265E+00 :EFG001: EFG = 0.98503 *10**21 V / m**2 V20 TOT/SRF= 0.85306 -0.02308 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49252 0.00000 0.00000 -0.49252 0.00000 0.00000 0.00000 -0.49252 0.00000 0.00000 -0.49252 0.00000 0.00000 0.00000 0.98503 0.00000 0.00000 0.98503 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17760E+00 :EFG002: EFG = -4.42354 *10**21 V / m**2 V20 TOT/SRF= -3.83090 -0.01404 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21177 0.00000 0.00000 2.21177 0.00000 0.00000 0.00000 2.21177 0.00000 0.00000 2.21177 0.00000 0.00000 0.00000 -4.42354 0.00000 0.00000 -4.42354 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10533E+00 :EFG003: EFG = -0.04515 *10**21 V / m**2 V20 TOT/SRF= -0.03910 -0.01085 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02258 0.00000 0.00000 0.02258 0.00000 0.00000 0.00000 0.02258 0.00000 0.00000 0.02258 0.00000 0.00000 0.00000 -0.04515 0.00000 0.00000 -0.04515 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51430E+00 :EFG004: EFG = 1.30777 *10**21 V / m**2 V20 TOT/SRF= 1.13257 -0.01522 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65389 0.00000 0.00000 -0.65389 0.00000 0.00000 0.00000 -0.65389 0.00000 0.00000 -0.65389 0.00000 0.00000 0.00000 1.30777 0.00000 0.00000 1.30777 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 791.496 0.000 0.000 791.496 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 101.777 0.000 0.000 -101.777 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4147289E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4147289E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3893225E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3893225E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312520E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312520E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105124E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105124E-01 :DEN : DENSITY INTEGRALS = -7306.500986 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51847 0.20490 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28726 -0.51847 -0.76878 v5,v5c,v5x -0.51993 0.20490 -0.72483 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14895 0.74866 -0.59971 v5,v5c,v5x 0.14895 0.74866 -0.59971 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4912725 -3.4912725 -3.4848844 -3.4848844 -3.4817929 :EIG00006: -3.4803810 -2.5414026 -2.5386571 -2.1099637 -2.1098001 :EIG00011: -2.1089983 -2.1089978 -2.1086339 -2.1086339 -2.1085555 :EIG00016: -2.1085555 -2.1071662 -2.1071524 -1.3820796 -1.3257020 :EIG00021: -1.1457778 -1.1457778 -1.1417663 -1.1414663 -1.1414663 :EIG00026: -1.1166946 -0.4272620 -0.3423412 -0.0394352 -0.0394352 :EIG00031: -0.0338859 0.0031773 0.0697456 0.0697456 0.1103737 :EIG00036: 0.1567369 0.1956109 0.1956109 0.2381268 0.2827360 :EIG00041: 0.2827360 0.3500589 0.3760232 0.3983444 0.4221814 :EIG00046: 0.4221814 0.4443234 0.4998806 0.6152136 0.6152136 :EIG00051: 0.6699589 0.6775870 0.7192561 0.7198129 0.7793474 :EIG00056: 0.7976074 0.8167807 0.8668570 0.8668570 0.8748309 :EIG00061: 0.8778777 0.8778777 0.9235610 0.9292069 1.0158564 :EIG00066: 1.0246143 1.0246143 1.1679324 1.2417341 1.2549748 :EIG00071: 1.2549748 1.2789025 1.4460562 1.4484809 1.4513336 :EIG00076: 1.4513336 1.4624265 1.4624265 1.5029050 1.5633462 :EIG00081: 1.6046134 1.6794808 1.7255075 1.7284493 1.7284493 :EIG00086: 1.7945024 1.8117965 1.8117965 1.8269450 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181108 0.227121 2.00000000 :BAN00039: 39 0.206259 0.284135 2.00000000 :BAN00040: 40 0.227445 0.284946 2.00000000 :BAN00041: 41 0.262268 0.316750 2.00000000 :BAN00042: 42 0.284375 0.352611 2.00000000 :BAN00043: 43 0.288195 0.387692 2.00000000 :BAN00044: 44 0.291054 0.398352 2.00000000 :BAN00045: 45 0.347345 0.422668 1.91129418 :BAN00046: 46 0.347345 0.422668 1.87374367 :BAN00047: 47 0.377221 0.508801 0.11841438 :BAN00048: 48 0.377420 0.523172 0.09654777 :BAN00049: 49 0.469003 0.615214 0.00000000 :BAN00050: 50 0.469003 0.615214 0.00000000 :BAN00051: 51 0.658949 0.741059 0.00000000 :BAN00052: 52 0.675929 0.760190 0.00000000 :BAN00053: 53 0.716611 0.785605 0.00000000 Energy to separate low and high energystates: -0.11229 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89885 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49473 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059638 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4424 6.1886 0.0280 2.1280 4.3144 0.0000 1.3086 1.2603 1.1931 2.4266 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4465 0.0732 -0.3786 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1663 0.3793 0.1995 6.1154 0.3304 0.0219 0.2468 :VZZ001: EFG INSIDE SPHERE 1 = 1.111973 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788466 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591210.0138 0.0104 0.5471 1.0441 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0839 -0.3476 0.0107 -0.5227 9.9573 -2.1087 0.0003 -2.3616 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1771 1.5805 0.2035 0.0565 0.3122 0.0101 0.3283 :VZZ002: EFG INSIDE SPHERE 2 = -4.379193 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892906 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1425 0.0056 -0.9327 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0798 0.1782 0.1358 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.031166 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346793 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3414 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1425 5.3197 0.0073 0.0096 0.1440 0.0019 0.1042 :VZZ004: EFG INSIDE SPHERE 4 = 1.324886 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.929740798 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3703458358 = 26.186170746 sum_i Sigma_oo(i)*n(i)/2= 81.9961332313 *n/2= 82.0115248931 :EORB -0.682240797626 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385783658 Ry :2S 001: 2S -59.311217136 Ry :2PP001: 2P* -51.013321078 Ry :2P 001: 2P -50.095907283 Ry :3S 001: 3S -5.979339168 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 617.712 0.000 0.000 -617.712 :1S 002: 1S -860.212059156 Ry :2S 002: 2S -108.345207753 Ry :2PP002: 2P* -96.701660666 Ry :2P 002: 2P -94.014389463 Ry :3S 002: 3S -13.102585102 Ry :3PP002: 3P* -9.191561869 Ry :3P 002: 3P -8.822524938 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 98.548 0.000 0.000 98.548 :1S 003: 1S -289.310777658 Ry :2S 003: 2S -29.514802358 Ry :2PP003: 2P* -23.843449954 Ry :2P 003: 2P -23.572414195 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777439820 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.976364 0.000000 14883.118872 14889.095235 :RTO002: 2 39.002628 0.000000 34991.543446 35030.546074 :RTO003: 3 61.133734 0.000000 6037.072257 6098.205992 :RTO004: 4 23.386996 0.000000 439.213035 462.600031 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8243226 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0587050 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7876066 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929060 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467925 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8285791 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0582693 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878230 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929144 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467036 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004947 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002260 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000167 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000736 :DIS : CHARGE DISTANCE ( 0.0004947 for atom 1 spin 1) 0.0002028 :BIG check (qbig,qrms,qtot) 0.165D-03 0.194D-03 0.203D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95680 DISTAN 0.0001639 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0002161 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.403D+01 :INFO : Number of Memory Steps 8 Skipping 175 :INFO : Reduction 1.0038 Expected 0.4500 Next 0.4471 All 1.0028 :INFO : Bounds 0.530D-01 0.200D+00 0.224D+00 0.530D-01 :DIRM : MEMORY 8/8 RESCALE 4.026 RED 1.004 PRED 0.450 NEXT 0.447 :INFO : DMIXM and Projections 0.530D-01 0.447D+00 :DIRP : |BROYD|= 0.147D-03 |PRATT|= 0.129D-03 ANGLE= 87.5 DEGREES :DIRB : |BROYD|= 0.272D-03 |PRATT|= 0.497D-03 ANGLE= 83.1 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8285925 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0582623 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878229 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929125 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467060 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.911676 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 173.784 0.000 0.000 173.784 partial forces :FOR003: 3.ATOM 3.229 0.000 0.000 -3.229 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 173.784 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.229 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 173.784000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.229000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE659:659. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39265E+00 :EFG001: EFG = 0.98245 *10**21 V / m**2 V20 TOT/SRF= 0.85083 -0.02308 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49123 0.00000 0.00000 -0.49123 0.00000 0.00000 0.00000 -0.49123 0.00000 0.00000 -0.49123 0.00000 0.00000 0.00000 0.98245 0.00000 0.00000 0.98245 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17760E+00 :EFG002: EFG = -4.42398 *10**21 V / m**2 V20 TOT/SRF= -3.83128 -0.01404 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21199 0.00000 0.00000 2.21199 0.00000 0.00000 0.00000 2.21199 0.00000 0.00000 2.21199 0.00000 0.00000 0.00000 -4.42398 0.00000 0.00000 -4.42398 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10533E+00 :EFG003: EFG = -0.04486 *10**21 V / m**2 V20 TOT/SRF= -0.03885 -0.01085 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02243 0.00000 0.00000 0.02243 0.00000 0.00000 0.00000 0.02243 0.00000 0.00000 0.02243 0.00000 0.00000 0.00000 -0.04486 0.00000 0.00000 -0.04486 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51430E+00 :EFG004: EFG = 1.30763 *10**21 V / m**2 V20 TOT/SRF= 1.13244 -0.01522 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65381 0.00000 0.00000 -0.65381 0.00000 0.00000 0.00000 -0.65381 0.00000 0.00000 -0.65381 0.00000 0.00000 0.00000 1.30763 0.00000 0.00000 1.30763 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 791.446 0.000 0.000 791.446 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 101.623 0.000 0.000 -101.623 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4147002E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4147002E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3893311E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3893311E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312582E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312582E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105096E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105096E-01 :DEN : DENSITY INTEGRALS = -7306.500707 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51848 0.20490 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28726 -0.51848 -0.76879 v5,v5c,v5x -0.51993 0.20490 -0.72483 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14895 0.74866 -0.59971 v5,v5c,v5x 0.14895 0.74866 -0.59971 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4930 E(BOTTOM)= -3.530 E(TOP)= -3.456 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4912746 -3.4912746 -3.4848858 -3.4848858 -3.4817888 :EIG00006: -3.4803767 -2.5414005 -2.5386549 -2.1099674 -2.1098038 :EIG00011: -2.1090019 -2.1090015 -2.1086376 -2.1086376 -2.1085592 :EIG00016: -2.1085592 -2.1071698 -2.1071560 -1.3820791 -1.3257019 :EIG00021: -1.1457758 -1.1457758 -1.1417642 -1.1414642 -1.1414642 :EIG00026: -1.1166928 -0.4272618 -0.3423407 -0.0394350 -0.0394350 :EIG00031: -0.0338856 0.0031775 0.0697457 0.0697457 0.1103744 :EIG00036: 0.1567359 0.1956114 0.1956114 0.2381239 0.2827364 :EIG00041: 0.2827364 0.3500604 0.3760247 0.3983415 0.4221818 :EIG00046: 0.4221818 0.4443201 0.4998811 0.6152145 0.6152145 :EIG00051: 0.6699598 0.6775883 0.7192559 0.7198137 0.7793492 :EIG00056: 0.7976091 0.8167827 0.8668582 0.8668582 0.8748322 :EIG00061: 0.8778793 0.8778793 0.9235625 0.9292080 1.0158577 :EIG00066: 1.0246149 1.0246149 1.1679323 1.2417342 1.2549761 :EIG00071: 1.2549761 1.2789049 1.4460559 1.4484812 1.4513342 :EIG00076: 1.4513342 1.4624274 1.4624274 1.5029052 1.5633469 :EIG00081: 1.6046137 1.6794811 1.7255087 1.7284504 1.7284504 :EIG00086: 1.7945033 1.8117974 1.8117974 1.8269476 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181108 0.227121 2.00000000 :BAN00039: 39 0.206259 0.284136 2.00000000 :BAN00040: 40 0.227445 0.284947 2.00000000 :BAN00041: 41 0.262266 0.316748 2.00000000 :BAN00042: 42 0.284375 0.352612 2.00000000 :BAN00043: 43 0.288196 0.387693 2.00000000 :BAN00044: 44 0.291054 0.398349 2.00000000 :BAN00045: 45 0.347345 0.422668 1.91129043 :BAN00046: 46 0.347345 0.422668 1.87374671 :BAN00047: 47 0.377221 0.508801 0.11841266 :BAN00048: 48 0.377420 0.523172 0.09655020 :BAN00049: 49 0.469002 0.615214 0.00000000 :BAN00050: 50 0.469002 0.615214 0.00000000 :BAN00051: 51 0.658950 0.741060 0.00000000 :BAN00052: 52 0.675930 0.760191 0.00000000 :BAN00053: 53 0.716612 0.785606 0.00000000 Energy to separate low and high energystates: -0.11229 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89885 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49473 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059644 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4424 6.1886 0.0280 2.1280 4.3144 0.0000 1.3086 1.2604 1.1931 2.4266 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4465 0.0732 -0.3786 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1663 0.3793 0.1995 6.1154 0.3304 0.0219 0.2468 :VZZ001: EFG INSIDE SPHERE 1 = 1.113845 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788465 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591210.0138 0.0104 0.5471 1.0441 0.0000 2.0029 2.0048 2.0027 4.0034 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0839 -0.3476 0.0107 -0.5227 9.9573 -2.1087 0.0003 -2.3616 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1771 1.5805 0.2035 0.0565 0.3122 0.0101 0.3283 :VZZ002: EFG INSIDE SPHERE 2 = -4.379210 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892904 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1425 0.0056 -0.9327 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0798 0.1782 0.1358 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.031100 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346794 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3414 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1425 5.3197 0.0073 0.0096 0.1440 0.0019 0.1042 :VZZ004: EFG INSIDE SPHERE 4 = 1.324860 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.929778037 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3703458358 = 26.186170746 sum_i Sigma_oo(i)*n(i)/2= 81.9961332313 *n/2= 82.0115248931 :EORB -0.682240797626 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385788759 Ry :2S 001: 2S -59.311218882 Ry :2PP001: 2P* -51.013323258 Ry :2P 001: 2P -50.095909424 Ry :3S 001: 3S -5.979339741 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 617.658 0.000 0.000 -617.658 :1S 002: 1S -860.212069831 Ry :2S 002: 2S -108.345216998 Ry :2PP002: 2P* -96.701670212 Ry :2P 002: 2P -94.014398968 Ry :3S 002: 3S -13.102589125 Ry :3PP002: 3P* -9.191565832 Ry :3P 002: 3P -8.822528792 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 98.426 0.000 0.000 98.426 :1S 003: 1S -289.310771311 Ry :2S 003: 2S -29.514798338 Ry :2PP003: 2P* -23.843445656 Ry :2P 003: 2P -23.572409913 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777443673 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.976372 0.000000 14883.118554 14889.094926 :RTO002: 2 39.002652 0.000000 34991.543662 35030.546314 :RTO003: 3 61.133718 0.000000 6037.072225 6098.205943 :RTO004: 4 23.387006 0.000000 439.213040 462.600046 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8243137 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0587107 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7876055 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929042 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467941 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8285925 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0582623 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878229 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929125 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467060 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004022 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002332 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000135 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000733 :DIS : CHARGE DISTANCE ( 0.0004022 for atom 1 spin 1) 0.0001805 :BIG check (qbig,qrms,qtot) 0.134D-03 0.166D-03 0.181D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95689 DISTAN 0.0001635 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0001965 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.391D+01 :INFO : Number of Memory Steps 8 Skipping 176 :INFO : Reduction 0.9547 Expected 0.4471 Next 0.4420 All 0.9154 :INFO : Bounds 0.579D-01 0.200D+00 0.226D+00 0.579D-01 :DIRM : MEMORY 8/8 RESCALE 3.911 RED 0.955 PRED 0.447 NEXT 0.442 :INFO : DMIXM and Projections 0.579D-01 0.442D+00 :DIRP : |BROYD|= 0.567D-03 |PRATT|= 0.136D-03 ANGLE= 34.3 DEGREES :DIRB : |BROYD|= 0.156D-02 |PRATT|= 0.496D-03 ANGLE= 39.7 DEGREES MSEC1 MIXING SCHEME WITH 0.058 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8285334 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0582861 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878233 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929186 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467053 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.911669 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 173.788 0.000 0.000 173.788 partial forces :FOR003: 3.ATOM 3.197 0.000 0.000 -3.197 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 173.788 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.197 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 173.788000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.197000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE660:660. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39265E+00 :EFG001: EFG = 0.99969 *10**21 V / m**2 V20 TOT/SRF= 0.86575 -0.02291 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49984 0.00000 0.00000 -0.49984 0.00000 0.00000 0.00000 -0.49984 0.00000 0.00000 -0.49984 0.00000 0.00000 0.00000 0.99969 0.00000 0.00000 0.99969 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17759E+00 :EFG002: EFG = -4.41715 *10**21 V / m**2 V20 TOT/SRF= -3.82537 -0.01413 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20858 0.00000 0.00000 2.20858 0.00000 0.00000 0.00000 2.20858 0.00000 0.00000 2.20858 0.00000 0.00000 0.00000 -4.41715 0.00000 0.00000 -4.41715 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10534E+00 :EFG003: EFG = -0.04467 *10**21 V / m**2 V20 TOT/SRF= -0.03868 -0.01085 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02233 0.00000 0.00000 0.02233 0.00000 0.00000 0.00000 0.02233 0.00000 0.00000 0.02233 0.00000 0.00000 0.00000 -0.04467 0.00000 0.00000 -0.04467 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51433E+00 :EFG004: EFG = 1.30684 *10**21 V / m**2 V20 TOT/SRF= 1.13175 -0.01519 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65342 0.00000 0.00000 -0.65342 0.00000 0.00000 0.00000 -0.65342 0.00000 0.00000 -0.65342 0.00000 0.00000 0.00000 1.30684 0.00000 0.00000 1.30684 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 791.190 0.000 0.000 791.190 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 102.705 0.000 0.000 -102.705 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4149398E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4149398E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3895257E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3895257E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312601E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312601E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105052E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105052E-01 :DEN : DENSITY INTEGRALS = -7306.501799 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51840 0.20494 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28719 -0.51840 -0.76880 v5,v5c,v5x -0.51991 0.20494 -0.72484 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14895 0.74867 -0.59971 v5,v5c,v5x 0.14895 0.74867 -0.59971 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4912231 -3.4912231 -3.4848349 -3.4848349 -3.4818338 :EIG00006: -3.4804219 -2.5413880 -2.5386426 -2.1099725 -2.1098088 :EIG00011: -2.1090067 -2.1090063 -2.1086406 -2.1086406 -2.1085622 :EIG00016: -2.1085622 -2.1071726 -2.1071588 -1.3820719 -1.3256954 :EIG00021: -1.1457641 -1.1457641 -1.1417520 -1.1414527 -1.1414527 :EIG00026: -1.1166807 -0.4272662 -0.3423504 -0.0394254 -0.0394254 :EIG00031: -0.0338778 0.0031827 0.0697528 0.0697528 0.1103761 :EIG00036: 0.1567654 0.1956031 0.1956031 0.2381772 0.2827297 :EIG00041: 0.2827297 0.3500327 0.3760042 0.3984024 0.4221774 :EIG00046: 0.4221774 0.4443803 0.4998845 0.6152029 0.6152029 :EIG00051: 0.6699561 0.6775810 0.7192739 0.7197985 0.7793585 :EIG00056: 0.7976161 0.8167896 0.8668673 0.8668673 0.8748324 :EIG00061: 0.8778844 0.8778844 0.9235718 0.9292018 1.0158448 :EIG00066: 1.0246204 1.0246204 1.1679441 1.2417340 1.2549811 :EIG00071: 1.2549811 1.2789195 1.4460525 1.4484659 1.4513324 :EIG00076: 1.4513324 1.4624283 1.4624283 1.5029022 1.5633507 :EIG00081: 1.6046208 1.6794701 1.7255065 1.7284446 1.7284446 :EIG00086: 1.7945249 1.8118008 1.8118008 1.8269289 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181103 0.227115 2.00000000 :BAN00039: 39 0.206252 0.284131 2.00000000 :BAN00040: 40 0.227453 0.284946 2.00000000 :BAN00041: 41 0.262309 0.316779 2.00000000 :BAN00042: 42 0.284390 0.352591 2.00000000 :BAN00043: 43 0.288196 0.387673 2.00000000 :BAN00044: 44 0.291063 0.398410 2.00000000 :BAN00045: 45 0.347342 0.422664 1.91135421 :BAN00046: 46 0.347342 0.422664 1.87369979 :BAN00047: 47 0.377218 0.508801 0.11844492 :BAN00048: 48 0.377416 0.523177 0.09650109 :BAN00049: 49 0.469022 0.615203 0.00000000 :BAN00050: 50 0.469022 0.615203 0.00000000 :BAN00051: 51 0.658940 0.741058 0.00000000 :BAN00052: 52 0.675922 0.760193 0.00000000 :BAN00053: 53 0.716603 0.785611 0.00000000 Energy to separate low and high energystates: -0.11228 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89886 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49474 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059498 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4424 6.1885 0.0280 2.1280 4.3144 0.0000 1.3087 1.2600 1.1929 2.4269 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4465 0.0732 -0.3786 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1663 0.3793 0.1995 6.1153 0.3304 0.0219 0.2468 :VZZ001: EFG INSIDE SPHERE 1 = 1.085270 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788522 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591210.0138 0.0104 0.5471 1.0441 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0839 -0.3476 0.0107 -0.5227 9.9573 -2.1087 0.0003 -2.3615 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1772 1.5806 0.2035 0.0565 0.3122 0.0101 0.3283 :VZZ002: EFG INSIDE SPHERE 2 = -4.378640 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892899 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1425 0.0056 -0.9327 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0798 0.1782 0.1358 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.031145 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346809 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3414 0.0406 -1.1519 0.0117 -1.2817 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1425 5.3197 0.0073 0.0096 0.1440 0.0019 0.1042 :VZZ004: EFG INSIDE SPHERE 4 = 1.325110 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.929186948 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3703458358 = 26.186170746 sum_i Sigma_oo(i)*n(i)/2= 81.9961332313 *n/2= 82.0115248931 :EORB -0.682240797626 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385804196 Ry :2S 001: 2S -59.311215547 Ry :2PP001: 2P* -51.013322490 Ry :2P 001: 2P -50.095908427 Ry :3S 001: 3S -5.979319224 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 617.508 0.000 0.000 -617.508 :1S 002: 1S -860.212055007 Ry :2S 002: 2S -108.345207205 Ry :2PP002: 2P* -96.701659418 Ry :2P 002: 2P -94.014388305 Ry :3S 002: 3S -13.102592321 Ry :3PP002: 3P* -9.191569087 Ry :3P 002: 3P -8.822532262 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 99.091 0.000 0.000 99.091 :1S 003: 1S -289.310746639 Ry :2S 003: 2S -29.514778257 Ry :2PP003: 2P* -23.843425017 Ry :2P 003: 2P -23.572389310 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777475835 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.976288 0.000000 14883.118730 14889.095018 :RTO002: 2 39.002722 0.000000 34991.543647 35030.546369 :RTO003: 3 61.133644 0.000000 6037.072181 6098.205825 :RTO004: 4 23.387141 0.000000 439.213089 462.600230 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8244739 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0585641 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7876625 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928990 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3468087 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8285334 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0582861 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878233 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929186 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467053 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004039 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001728 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000190 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001230 :DIS : CHARGE DISTANCE ( 0.0004039 for atom 1 spin 1) 0.0001797 :BIG check (qbig,qrms,qtot) 0.135D-03 0.161D-03 0.180D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95713 DISTAN 0.0001235 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0001624 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.382D+01 :INFO : Number of Memory Steps 8 Skipping 177 :INFO : Reduction 0.7914 Expected 0.4420 Next 0.4686 All 0.8212 :INFO : Bounds 0.705D-01 0.200D+00 0.213D+00 0.705D-01 :DIRM : MEMORY 8/8 RESCALE 3.825 RED 0.791 PRED 0.442 NEXT 0.469 :INFO : DMIXM and Projections 0.705D-01 0.469D+00 :DIRP : |BROYD|= 0.373D-03 |PRATT|= 0.123D-03 ANGLE= 34.1 DEGREES :DIRB : |BROYD|= 0.107D-02 |PRATT|= 0.495D-03 ANGLE= 60.2 DEGREES MSEC1 MIXING SCHEME WITH 0.071 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8284859 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0583065 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878159 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929202 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467145 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.911654 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 173.682 0.000 0.000 173.682 partial forces :FOR003: 3.ATOM 3.614 0.000 0.000 -3.614 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 173.682 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.614 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 173.682000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.614000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE661:661. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39265E+00 :EFG001: EFG = 1.00973 *10**21 V / m**2 V20 TOT/SRF= 0.87445 -0.02280 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50487 0.00000 0.00000 -0.50487 0.00000 0.00000 0.00000 -0.50487 0.00000 0.00000 -0.50487 0.00000 0.00000 0.00000 1.00973 0.00000 0.00000 1.00973 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17758E+00 :EFG002: EFG = -4.41209 *10**21 V / m**2 V20 TOT/SRF= -3.82099 -0.01418 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20605 0.00000 0.00000 2.20605 0.00000 0.00000 0.00000 2.20605 0.00000 0.00000 2.20605 0.00000 0.00000 0.00000 -4.41209 0.00000 0.00000 -4.41209 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10535E+00 :EFG003: EFG = -0.04472 *10**21 V / m**2 V20 TOT/SRF= -0.03872 -0.01085 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02236 0.00000 0.00000 0.02236 0.00000 0.00000 0.00000 0.02236 0.00000 0.00000 0.02236 0.00000 0.00000 0.00000 -0.04472 0.00000 0.00000 -0.04472 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51435E+00 :EFG004: EFG = 1.30633 *10**21 V / m**2 V20 TOT/SRF= 1.13132 -0.01517 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65317 0.00000 0.00000 -0.65317 0.00000 0.00000 0.00000 -0.65317 0.00000 0.00000 -0.65317 0.00000 0.00000 0.00000 1.30633 0.00000 0.00000 1.30633 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 791.302 0.000 0.000 791.302 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 102.969 0.000 0.000 -102.969 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4151162E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4151162E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3896842E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3896842E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312606E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312606E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105020E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105020E-01 :DEN : DENSITY INTEGRALS = -7306.502624 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51835 0.20496 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28715 -0.51835 -0.76880 v5,v5c,v5x -0.51989 0.20496 -0.72484 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14896 0.74867 -0.59972 v5,v5c,v5x 0.14896 0.74867 -0.59972 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4911928 -3.4911928 -3.4848045 -3.4848045 -3.4818634 :EIG00006: -3.4804515 -2.5413819 -2.5386366 -2.1099760 -2.1098124 :EIG00011: -2.1090101 -2.1090096 -2.1086431 -2.1086431 -2.1085647 :EIG00016: -2.1085647 -2.1071751 -2.1071613 -1.3820559 -1.3256782 :EIG00021: -1.1457584 -1.1457584 -1.1417460 -1.1414471 -1.1414471 :EIG00026: -1.1166736 -0.4272715 -0.3423589 -0.0394090 -0.0394090 :EIG00031: -0.0338637 0.0031975 0.0697695 0.0697695 0.1103762 :EIG00036: 0.1567835 0.1955962 0.1955962 0.2382088 0.2827235 :EIG00041: 0.2827235 0.3500134 0.3759899 0.3984384 0.4221732 :EIG00046: 0.4221732 0.4444157 0.4998871 0.6151942 0.6151942 :EIG00051: 0.6699537 0.6775764 0.7192837 0.7197903 0.7793632 :EIG00056: 0.7976198 0.8167931 0.8668725 0.8668725 0.8748330 :EIG00061: 0.8778867 0.8778867 0.9235771 0.9291966 1.0158360 :EIG00066: 1.0246242 1.0246242 1.1679510 1.2417332 1.2549835 :EIG00071: 1.2549835 1.2789275 1.4460490 1.4484553 1.4513310 :EIG00076: 1.4513310 1.4624301 1.4624301 1.5028992 1.5633512 :EIG00081: 1.6046241 1.6794628 1.7255051 1.7284411 1.7284411 :EIG00086: 1.7945383 1.8118023 1.8118023 1.8269183 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181098 0.227110 2.00000000 :BAN00039: 39 0.206246 0.284127 2.00000000 :BAN00040: 40 0.227456 0.284944 2.00000000 :BAN00041: 41 0.262334 0.316797 2.00000000 :BAN00042: 42 0.284399 0.352576 2.00000000 :BAN00043: 43 0.288195 0.387660 2.00000000 :BAN00044: 44 0.291067 0.398446 2.00000000 :BAN00045: 45 0.347338 0.422660 1.91139277 :BAN00046: 46 0.347338 0.422660 1.87367015 :BAN00047: 47 0.377213 0.508799 0.11846368 :BAN00048: 48 0.377412 0.523180 0.09646913 :BAN00049: 49 0.469032 0.615194 0.00000000 :BAN00050: 50 0.469032 0.615194 0.00000000 :BAN00051: 51 0.658933 0.741057 0.00000000 :BAN00052: 52 0.675917 0.760193 0.00000000 :BAN00053: 53 0.716597 0.785614 0.00000000 Energy to separate low and high energystates: -0.11227 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89886 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49475 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059413 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4424 6.1884 0.0280 2.1280 4.3144 0.0000 1.3088 1.2597 1.1928 2.4271 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4465 0.0732 -0.3786 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1663 0.3793 0.1996 6.1152 0.3304 0.0219 0.2468 :VZZ001: EFG INSIDE SPHERE 1 = 1.067500 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788563 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591310.0138 0.0104 0.5471 1.0442 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0839 -0.3476 0.0107 -0.5228 9.9573 -2.1087 0.0003 -2.3614 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1772 1.5806 0.2035 0.0565 0.3122 0.0101 0.3283 :VZZ002: EFG INSIDE SPHERE 2 = -4.378294 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892900 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1425 0.0056 -0.9327 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0799 0.1782 0.1358 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.031128 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346799 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3414 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1425 5.3197 0.0073 0.0096 0.1440 0.0019 0.1042 :VZZ004: EFG INSIDE SPHERE 4 = 1.325326 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.928736967 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3703458358 = 26.186170746 sum_i Sigma_oo(i)*n(i)/2= 81.9961332313 *n/2= 82.0115248931 :EORB -0.682240797626 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385819474 Ry :2S 001: 2S -59.311218663 Ry :2PP001: 2P* -51.013327301 Ry :2P 001: 2P -50.095913086 Ry :3S 001: 3S -5.979308603 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 617.570 0.000 0.000 -617.570 :1S 002: 1S -860.212038133 Ry :2S 002: 2S -108.345195280 Ry :2PP002: 2P* -96.701646484 Ry :2P 002: 2P -94.014375503 Ry :3S 002: 3S -13.102594565 Ry :3PP002: 3P* -9.191571416 Ry :3P 002: 3P -8.822534840 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 99.219 0.000 0.000 99.219 :1S 003: 1S -289.310735399 Ry :2S 003: 2S -29.514769283 Ry :2PP003: 2P* -23.843415779 Ry :2P 003: 2P -23.572380088 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777461986 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.976231 0.000000 14883.118970 14889.095200 :RTO002: 2 39.002840 0.000000 34991.543439 35030.546279 :RTO003: 3 61.133627 0.000000 6037.072165 6098.205791 :RTO004: 4 23.387135 0.000000 439.213093 462.600228 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8245789 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0584790 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877033 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929001 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467994 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8284859 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0583065 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878159 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929202 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467145 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003851 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001178 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000216 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001201 :DIS : CHARGE DISTANCE ( 0.0003851 for atom 1 spin 1) 0.0001612 :BIG check (qbig,qrms,qtot) 0.128D-03 0.149D-03 0.161D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95725 DISTAN 0.0000965 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0001340 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.376D+01 :INFO : Number of Memory Steps 8 Skipping 178 :INFO : Reduction 0.8037 Expected 0.4686 Next 0.1861 All 0.8231 :INFO : Bounds 0.857D-01 0.200D+00 0.537D+00 0.857D-01 :DIRM : MEMORY 8/8 RESCALE 3.755 RED 0.804 PRED 0.469 NEXT 0.186 :INFO : DMIXM and Projections 0.857D-01 0.186D+00 :DIRP : |BROYD|= 0.786D-03 |PRATT|= 0.114D-03 ANGLE= 28.0 DEGREES :DIRB : |BROYD|= 0.230D-02 |PRATT|= 0.495D-03 ANGLE= 65.9 DEGREES MSEC1 MIXING SCHEME WITH 0.086 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8284016 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0583431 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877866 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929140 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467555 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.911639 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 173.732 0.000 0.000 173.732 partial forces :FOR003: 3.ATOM 3.750 0.000 0.000 -3.750 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 173.732 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.750 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 173.732000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.750000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE662:662. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39264E+00 :EFG001: EFG = 1.01516 *10**21 V / m**2 V20 TOT/SRF= 0.87915 -0.02264 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50758 0.00000 0.00000 -0.50758 0.00000 0.00000 0.00000 -0.50758 0.00000 0.00000 -0.50758 0.00000 0.00000 0.00000 1.01516 0.00000 0.00000 1.01516 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17756E+00 :EFG002: EFG = -4.39839 *10**21 V / m**2 V20 TOT/SRF= -3.80912 -0.01422 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19920 0.00000 0.00000 2.19920 0.00000 0.00000 0.00000 2.19920 0.00000 0.00000 2.19920 0.00000 0.00000 0.00000 -4.39839 0.00000 0.00000 -4.39839 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10535E+00 :EFG003: EFG = -0.04497 *10**21 V / m**2 V20 TOT/SRF= -0.03894 -0.01085 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02248 0.00000 0.00000 0.02248 0.00000 0.00000 0.00000 0.02248 0.00000 0.00000 0.02248 0.00000 0.00000 0.00000 -0.04497 0.00000 0.00000 -0.04497 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51435E+00 :EFG004: EFG = 1.30560 *10**21 V / m**2 V20 TOT/SRF= 1.13068 -0.01518 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65280 0.00000 0.00000 -0.65280 0.00000 0.00000 0.00000 -0.65280 0.00000 0.00000 -0.65280 0.00000 0.00000 0.00000 1.30560 0.00000 0.00000 1.30560 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 792.249 0.000 0.000 792.249 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 101.295 0.000 0.000 -101.295 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154365E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154365E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901127E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901127E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312658E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312658E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104950E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104950E-01 :DEN : DENSITY INTEGRALS = -7306.503458 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51827 0.20497 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28708 -0.51827 -0.76881 v5,v5c,v5x -0.51987 0.20497 -0.72484 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14896 0.74868 -0.59972 v5,v5c,v5x 0.14896 0.74868 -0.59972 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4911513 -3.4911513 -3.4847630 -3.4847630 -3.4818946 :EIG00006: -3.4804827 -2.5413817 -2.5386364 -2.1099903 -2.1098266 :EIG00011: -2.1090238 -2.1090234 -2.1086585 -2.1086585 -2.1085802 :EIG00016: -2.1085802 -2.1071915 -2.1071777 -1.3820116 -1.3256283 :EIG00021: -1.1457583 -1.1457583 -1.1417453 -1.1414469 -1.1414469 :EIG00026: -1.1166692 -0.4272806 -0.3423721 -0.0393683 -0.0393683 :EIG00031: -0.0338266 0.0032413 0.0698167 0.0698167 0.1103786 :EIG00036: 0.1568110 0.1955899 0.1955899 0.2382511 0.2827162 :EIG00041: 0.2827162 0.3499926 0.3759743 0.3984874 0.4221722 :EIG00046: 0.4221722 0.4444621 0.4998937 0.6151854 0.6151854 :EIG00051: 0.6699528 0.6775715 0.7192982 0.7197850 0.7793634 :EIG00056: 0.7976207 0.8167930 0.8668764 0.8668764 0.8748350 :EIG00061: 0.8778867 0.8778867 0.9235782 0.9291906 1.0158243 :EIG00066: 1.0246331 1.0246331 1.1679591 1.2417324 1.2549857 :EIG00071: 1.2549857 1.2789312 1.4460461 1.4484436 1.4513318 :EIG00076: 1.4513318 1.4624351 1.4624351 1.5028929 1.5633487 :EIG00081: 1.6046212 1.6794515 1.7255071 1.7284402 1.7284402 :EIG00086: 1.7945452 1.8118038 1.8118038 1.8269159 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181093 0.227104 2.00000000 :BAN00039: 39 0.206241 0.284127 2.00000000 :BAN00040: 40 0.227461 0.284944 2.00000000 :BAN00041: 41 0.262357 0.316823 2.00000000 :BAN00042: 42 0.284415 0.352561 2.00000000 :BAN00043: 43 0.288197 0.387647 2.00000000 :BAN00044: 44 0.291074 0.398495 2.00000000 :BAN00045: 45 0.347337 0.422659 1.91144114 :BAN00046: 46 0.347337 0.422659 1.87363669 :BAN00047: 47 0.377213 0.508801 0.11848940 :BAN00048: 48 0.377412 0.523184 0.09643343 :BAN00049: 49 0.469047 0.615185 0.00000000 :BAN00050: 50 0.469047 0.615185 0.00000000 :BAN00051: 51 0.658926 0.741055 0.00000000 :BAN00052: 52 0.675912 0.760192 0.00000000 :BAN00053: 53 0.716592 0.785618 0.00000000 Energy to separate low and high energystates: -0.11223 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89887 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49476 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059286 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4424 6.1883 0.0280 2.1280 4.3144 0.0000 1.3089 1.2594 1.1926 2.4272 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4465 0.0732 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1663 0.3793 0.1996 6.1151 0.3304 0.0219 0.2468 :VZZ001: EFG INSIDE SPHERE 1 = 1.046240 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788642 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591310.0138 0.0104 0.5471 1.0442 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0839 -0.3476 0.0107 -0.5228 9.9573 -2.1087 0.0003 -2.3613 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1772 1.5807 0.2035 0.0565 0.3122 0.0101 0.3283 :VZZ002: EFG INSIDE SPHERE 2 = -4.378356 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892918 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1424 0.0056 -0.9327 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0799 0.1782 0.1358 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.030870 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346739 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1425 5.3196 0.0074 0.0096 0.1440 0.0019 0.1042 :VZZ004: EFG INSIDE SPHERE 4 = 1.325546 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.928021038 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3703458358 = 26.186170746 sum_i Sigma_oo(i)*n(i)/2= 81.9961332313 *n/2= 82.0115248931 :EORB -0.682240797626 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385844355 Ry :2S 001: 2S -59.311225136 Ry :2PP001: 2P* -51.013336363 Ry :2P 001: 2P -50.095921915 Ry :3S 001: 3S -5.979290975 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.118 0.000 0.000 -618.118 :1S 002: 1S -860.212030136 Ry :2S 002: 2S -108.345192992 Ry :2PP002: 2P* -96.701642981 Ry :2P 002: 2P -94.014372159 Ry :3S 002: 3S -13.102609267 Ry :3PP002: 3P* -9.191586172 Ry :3P 002: 3P -8.822549871 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.984 0.000 0.000 97.984 :1S 003: 1S -289.310731624 Ry :2S 003: 2S -29.514769156 Ry :2PP003: 2P* -23.843415268 Ry :2P 003: 2P -23.572379598 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777352326 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.976139 0.000000 14883.119370 14889.095509 :RTO002: 2 39.003219 0.000000 34991.543372 35030.546591 :RTO003: 3 61.133692 0.000000 6037.072165 6098.205857 :RTO004: 4 23.386856 0.000000 439.213013 462.599868 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8247606 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0583520 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877819 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929178 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467393 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8284016 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0583431 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877866 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929140 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467555 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004265 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000176 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000164 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000175 :DIS : CHARGE DISTANCE ( 0.0004265 for atom 1 spin 1) 0.0001195 :BIG check (qbig,qrms,qtot) 0.142D-03 0.151D-03 0.119D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95741 DISTAN 0.0000396 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0001074 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.378D+01 :INFO : Number of Memory Steps 8 Skipping 179 :INFO : Reduction 0.6364 Expected 0.1861 Next 0.1836 All 0.7849 :INFO : Bounds 0.109D+00 0.200D+00 0.545D+00 0.109D+00 :DIRM : MEMORY 8/8 RESCALE 3.779 RED 0.636 PRED 0.186 NEXT 0.184 :INFO : DMIXM and Projections 0.109D+00 0.184D+00 :DIRP : |BROYD|= 0.151D-03 |PRATT|= 0.602D-04 ANGLE= 76.9 DEGREES :DIRB : |BROYD|= 0.419D-03 |PRATT|= 0.495D-03 ANGLE= 82.8 DEGREES MSEC1 MIXING SCHEME WITH 0.109 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8284166 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0583367 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877842 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929113 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467595 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.911615 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.131 0.000 0.000 174.131 partial forces :FOR003: 3.ATOM 3.311 0.000 0.000 -3.311 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.131 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.311 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.131000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.311000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE663:663. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39264E+00 :EFG001: EFG = 1.01003 *10**21 V / m**2 V20 TOT/SRF= 0.87471 -0.02264 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50501 0.00000 0.00000 -0.50501 0.00000 0.00000 0.00000 -0.50501 0.00000 0.00000 -0.50501 0.00000 0.00000 0.00000 1.01003 0.00000 0.00000 1.01003 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17756E+00 :EFG002: EFG = -4.39707 *10**21 V / m**2 V20 TOT/SRF= -3.80797 -0.01421 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19853 0.00000 0.00000 2.19853 0.00000 0.00000 0.00000 2.19853 0.00000 0.00000 2.19853 0.00000 0.00000 0.00000 -4.39707 0.00000 0.00000 -4.39707 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10535E+00 :EFG003: EFG = -0.04464 *10**21 V / m**2 V20 TOT/SRF= -0.03866 -0.01085 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02232 0.00000 0.00000 0.02232 0.00000 0.00000 0.00000 0.02232 0.00000 0.00000 0.02232 0.00000 0.00000 0.00000 -0.04464 0.00000 0.00000 -0.04464 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51434E+00 :EFG004: EFG = 1.30546 *10**21 V / m**2 V20 TOT/SRF= 1.13056 -0.01519 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65273 0.00000 0.00000 -0.65273 0.00000 0.00000 0.00000 -0.65273 0.00000 0.00000 -0.65273 0.00000 0.00000 0.00000 1.30546 0.00000 0.00000 1.30546 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 792.404 0.000 0.000 792.404 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.742 0.000 0.000 -100.742 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154213E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154213E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901702E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901702E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312720E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312720E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104926E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104926E-01 :DEN : DENSITY INTEGRALS = -7306.503212 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51828 0.20497 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28708 -0.51828 -0.76881 v5,v5c,v5x -0.51987 0.20497 -0.72484 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14896 0.74868 -0.59972 v5,v5c,v5x 0.14896 0.74868 -0.59972 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4911551 -3.4911551 -3.4847668 -3.4847668 -3.4818890 :EIG00006: -3.4804772 -2.5413814 -2.5386360 -2.1099917 -2.1098280 :EIG00011: -2.1090251 -2.1090247 -2.1086607 -2.1086607 -2.1085823 :EIG00016: -2.1085823 -2.1071940 -2.1071802 -1.3820141 -1.3256314 :EIG00021: -1.1457580 -1.1457580 -1.1417451 -1.1414466 -1.1414466 :EIG00026: -1.1166696 -0.4272799 -0.3423709 -0.0393717 -0.0393717 :EIG00031: -0.0338291 0.0032388 0.0698134 0.0698134 0.1103800 :EIG00036: 0.1568094 0.1955913 0.1955913 0.2382471 0.2827174 :EIG00041: 0.2827174 0.3499954 0.3759768 0.3984832 0.4221736 :EIG00046: 0.4221736 0.4444573 0.4998943 0.6151876 0.6151876 :EIG00051: 0.6699542 0.6775728 0.7192979 0.7197864 0.7793636 :EIG00056: 0.7976212 0.8167939 0.8668763 0.8668763 0.8748361 :EIG00061: 0.8778873 0.8778873 0.9235771 0.9291921 1.0158259 :EIG00066: 1.0246341 1.0246341 1.1679578 1.2417326 1.2549864 :EIG00071: 1.2549864 1.2789314 1.4460467 1.4484455 1.4513329 :EIG00076: 1.4513329 1.4624353 1.4624353 1.5028925 1.5633484 :EIG00081: 1.6046191 1.6794512 1.7255092 1.7284421 1.7284421 :EIG00086: 1.7945414 1.8118045 1.8118045 1.8269214 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181094 0.227105 2.00000000 :BAN00039: 39 0.206242 0.284129 2.00000000 :BAN00040: 40 0.227461 0.284946 2.00000000 :BAN00041: 41 0.262357 0.316821 2.00000000 :BAN00042: 42 0.284415 0.352563 2.00000000 :BAN00043: 43 0.288197 0.387649 2.00000000 :BAN00044: 44 0.291074 0.398490 2.00000000 :BAN00045: 45 0.347338 0.422660 1.91143492 :BAN00046: 46 0.347338 0.422660 1.87364136 :BAN00047: 47 0.377214 0.508802 0.11848625 :BAN00048: 48 0.377413 0.523185 0.09643747 :BAN00049: 49 0.469046 0.615188 0.00000000 :BAN00050: 50 0.469046 0.615188 0.00000000 :BAN00051: 51 0.658928 0.741056 0.00000000 :BAN00052: 52 0.675913 0.760194 0.00000000 :BAN00053: 53 0.716595 0.785618 0.00000000 Energy to separate low and high energystates: -0.11223 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89887 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49476 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059298 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4424 6.1883 0.0280 2.1280 4.3144 0.0000 1.3089 1.2595 1.1927 2.4272 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4465 0.0732 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1663 0.3793 0.1996 6.1151 0.3304 0.0219 0.2468 :VZZ001: EFG INSIDE SPHERE 1 = 1.049113 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788639 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591310.0138 0.0104 0.5471 1.0442 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0839 -0.3476 0.0107 -0.5228 9.9573 -2.1087 0.0003 -2.3613 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1772 1.5807 0.2035 0.0565 0.3122 0.0101 0.3283 :VZZ002: EFG INSIDE SPHERE 2 = -4.378542 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892917 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1424 0.0056 -0.9327 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0799 0.1782 0.1358 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.030751 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346740 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1425 5.3196 0.0074 0.0096 0.1440 0.0019 0.1042 :VZZ004: EFG INSIDE SPHERE 4 = 1.325434 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.928102169 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3703458358 = 26.186170746 sum_i Sigma_oo(i)*n(i)/2= 81.9961332313 *n/2= 82.0115248931 :EORB -0.682240797626 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385848579 Ry :2S 001: 2S -59.311226702 Ry :2PP001: 2P* -51.013338256 Ry :2P 001: 2P -50.095923779 Ry :3S 001: 3S -5.979291610 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.190 0.000 0.000 -618.190 :1S 002: 1S -860.212036549 Ry :2S 002: 2S -108.345198547 Ry :2PP002: 2P* -96.701648721 Ry :2P 002: 2P -94.014377873 Ry :3S 002: 3S -13.102611405 Ry :3PP002: 3P* -9.191588274 Ry :3P 002: 3P -8.822551900 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.589 0.000 0.000 97.589 :1S 003: 1S -289.310727437 Ry :2S 003: 2S -29.514767716 Ry :2PP003: 2P* -23.843413516 Ry :2P 003: 2P -23.572377864 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777355508 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.976151 0.000000 14883.119051 14889.095202 :RTO002: 2 39.003242 0.000000 34991.543494 35030.546735 :RTO003: 3 61.133686 0.000000 6037.072136 6098.205822 :RTO004: 4 23.386850 0.000000 439.213012 462.599863 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8247404 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0583643 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877794 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929169 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467405 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8284166 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0583367 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877842 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929113 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467595 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004281 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000212 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000197 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000201 :DIS : CHARGE DISTANCE ( 0.0004281 for atom 1 spin 1) 0.0001223 :BIG check (qbig,qrms,qtot) 0.143D-03 0.152D-03 0.122D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95747 DISTAN 0.0000378 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0001075 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.407D+01 :INFO : Number of Memory Steps 8 Skipping 180 :INFO : Reduction 0.9784 Expected 0.1836 Next 0.1649 All 1.0007 :INFO : Bounds 0.109D+00 0.200D+00 0.607D+00 0.109D+00 :DIRM : MEMORY 8/8 RESCALE 4.071 RED 0.978 PRED 0.184 NEXT 0.165 :INFO : DMIXM and Projections 0.109D+00 0.165D+00 :DIRP : |BROYD|= 0.106D-03 |PRATT|= 0.618D-04 ANGLE= 64.2 DEGREES :DIRB : |BROYD|= 0.269D-03 |PRATT|= 0.496D-03 ANGLE= 96.2 DEGREES MSEC1 MIXING SCHEME WITH 0.109 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8284133 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0583389 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877844 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929114 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467586 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.911618 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.214 0.000 0.000 174.214 partial forces :FOR003: 3.ATOM 3.153 0.000 0.000 -3.153 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.214 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.153 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.214000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.153000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE664:664. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39265E+00 :EFG001: EFG = 1.00945 *10**21 V / m**2 V20 TOT/SRF= 0.87421 -0.02262 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50472 0.00000 0.00000 -0.50472 0.00000 0.00000 0.00000 -0.50472 0.00000 0.00000 -0.50472 0.00000 0.00000 0.00000 1.00945 0.00000 0.00000 1.00945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17756E+00 :EFG002: EFG = -4.39471 *10**21 V / m**2 V20 TOT/SRF= -3.80593 -0.01421 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19736 0.00000 0.00000 2.19736 0.00000 0.00000 0.00000 2.19736 0.00000 0.00000 2.19736 0.00000 0.00000 0.00000 -4.39471 0.00000 0.00000 -4.39471 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10535E+00 :EFG003: EFG = -0.04458 *10**21 V / m**2 V20 TOT/SRF= -0.03860 -0.01084 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02229 0.00000 0.00000 0.02229 0.00000 0.00000 0.00000 0.02229 0.00000 0.00000 0.02229 0.00000 0.00000 0.00000 -0.04458 0.00000 0.00000 -0.04458 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51434E+00 :EFG004: EFG = 1.30541 *10**21 V / m**2 V20 TOT/SRF= 1.13052 -0.01519 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65271 0.00000 0.00000 -0.65271 0.00000 0.00000 0.00000 -0.65271 0.00000 0.00000 -0.65271 0.00000 0.00000 0.00000 1.30541 0.00000 0.00000 1.30541 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 792.477 0.000 0.000 792.477 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.589 0.000 0.000 -100.589 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154491E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154491E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902320E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902320E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312728E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312728E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104923E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104923E-01 :DEN : DENSITY INTEGRALS = -7306.503290 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51827 0.20497 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28708 -0.51827 -0.76881 v5,v5c,v5x -0.51987 0.20497 -0.72484 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14896 0.74868 -0.59973 v5,v5c,v5x 0.14896 0.74868 -0.59973 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4911493 -3.4911493 -3.4847610 -3.4847610 -3.4818894 :EIG00006: -3.4804775 -2.5413818 -2.5386364 -2.1099908 -2.1098271 :EIG00011: -2.1090242 -2.1090238 -2.1086604 -2.1086604 -2.1085820 :EIG00016: -2.1085820 -2.1071939 -2.1071801 -1.3820186 -1.3256365 :EIG00021: -1.1457584 -1.1457584 -1.1417455 -1.1414470 -1.1414470 :EIG00026: -1.1166706 -0.4272789 -0.3423702 -0.0393764 -0.0393764 :EIG00031: -0.0338328 0.0032343 0.0698083 0.0698083 0.1103814 :EIG00036: 0.1568126 0.1955927 0.1955927 0.2382526 0.2827188 :EIG00041: 0.2827188 0.3499956 0.3759770 0.3984896 0.4221753 :EIG00046: 0.4221753 0.4444632 0.4998947 0.6151886 0.6151886 :EIG00051: 0.6699545 0.6775723 0.7193006 0.7197854 0.7793629 :EIG00056: 0.7976209 0.8167935 0.8668761 0.8668761 0.8748356 :EIG00061: 0.8778869 0.8778869 0.9235758 0.9291926 1.0158253 :EIG00066: 1.0246352 1.0246352 1.1679582 1.2417331 1.2549867 :EIG00071: 1.2549867 1.2789309 1.4460479 1.4484459 1.4513335 :EIG00076: 1.4513335 1.4624346 1.4624346 1.5028922 1.5633487 :EIG00081: 1.6046181 1.6794500 1.7255100 1.7284424 1.7284424 :EIG00086: 1.7945390 1.8118050 1.8118050 1.8269222 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181095 0.227106 2.00000000 :BAN00039: 39 0.206243 0.284130 2.00000000 :BAN00040: 40 0.227463 0.284947 2.00000000 :BAN00041: 41 0.262359 0.316825 2.00000000 :BAN00042: 42 0.284418 0.352564 2.00000000 :BAN00043: 43 0.288199 0.387649 2.00000000 :BAN00044: 44 0.291076 0.398497 2.00000000 :BAN00045: 45 0.347340 0.422662 1.91143890 :BAN00046: 46 0.347340 0.422662 1.87363773 :BAN00047: 47 0.377216 0.508803 0.11848829 :BAN00048: 48 0.377415 0.523186 0.09643508 :BAN00049: 49 0.469049 0.615189 0.00000000 :BAN00050: 50 0.469049 0.615189 0.00000000 :BAN00051: 51 0.658927 0.741057 0.00000000 :BAN00052: 52 0.675913 0.760194 0.00000000 :BAN00053: 53 0.716595 0.785618 0.00000000 Energy to separate low and high energystates: -0.11224 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89888 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49477 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059279 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4424 6.1883 0.0280 2.1280 4.3144 0.0000 1.3089 1.2595 1.1926 2.4272 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4465 0.0732 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1663 0.3793 0.1996 6.1151 0.3304 0.0219 0.2468 :VZZ001: EFG INSIDE SPHERE 1 = 1.047369 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788644 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591310.0138 0.0104 0.5471 1.0442 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0839 -0.3476 0.0107 -0.5228 9.9573 -2.1087 0.0003 -2.3613 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1772 1.5807 0.2035 0.0565 0.3122 0.0101 0.3283 :VZZ002: EFG INSIDE SPHERE 2 = -4.378686 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892917 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1424 0.0056 -0.9327 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0799 0.1782 0.1358 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.030725 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346746 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1425 5.3196 0.0074 0.0096 0.1440 0.0019 0.1042 :VZZ004: EFG INSIDE SPHERE 4 = 1.325365 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.928072804 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3703458358 = 26.186170746 sum_i Sigma_oo(i)*n(i)/2= 81.9961332313 *n/2= 82.0115248931 :EORB -0.682240797626 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385846912 Ry :2S 001: 2S -59.311223774 Ry :2PP001: 2P* -51.013335482 Ry :2P 001: 2P -50.095920992 Ry :3S 001: 3S -5.979287815 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.236 0.000 0.000 -618.236 :1S 002: 1S -860.212036054 Ry :2S 002: 2S -108.345198114 Ry :2PP002: 2P* -96.701648280 Ry :2P 002: 2P -94.014377433 Ry :3S 002: 3S -13.102610888 Ry :3PP002: 3P* -9.191587755 Ry :3P 002: 3P -8.822551379 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.481 0.000 0.000 97.481 :1S 003: 1S -289.310726528 Ry :2S 003: 2S -29.514767650 Ry :2PP003: 2P* -23.843413358 Ry :2P 003: 2P -23.572377712 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777364823 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.976142 0.000000 14883.119047 14889.095190 :RTO002: 2 39.003232 0.000000 34991.543534 35030.546765 :RTO003: 3 61.133684 0.000000 6037.072134 6098.205818 :RTO004: 4 23.386869 0.000000 439.213017 462.599886 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8247570 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0583455 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877847 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929170 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467456 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8284133 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0583389 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877844 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929114 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467586 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004322 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000197 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000196 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000121 :DIS : CHARGE DISTANCE ( 0.0004322 for atom 1 spin 1) 0.0001209 :BIG check (qbig,qrms,qtot) 0.144D-03 0.153D-03 0.121D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95747 DISTAN 0.0000350 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0001065 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.423D+01 :INFO : Number of Memory Steps 8 Skipping 181 :INFO : Reduction 0.9589 Expected 0.1649 Next 0.1229 All 0.9892 :INFO : Bounds 0.110D+00 0.200D+00 0.813D+00 0.110D+00 :DIRM : MEMORY 8/8 RESCALE 4.230 RED 0.959 PRED 0.165 NEXT 0.123 :INFO : DMIXM and Projections 0.110D+00 0.123D+00 :DIRP : |BROYD|= 0.249D-03 |PRATT|= 0.602D-04 ANGLE= 32.2 DEGREES :DIRB : |BROYD|= 0.326D-03 |PRATT|= 0.496D-03 ANGLE= 88.9 DEGREES MSEC1 MIXING SCHEME WITH 0.110 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8284074 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0583456 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877863 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929139 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467505 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.911613 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.241 0.000 0.000 174.241 partial forces :FOR003: 3.ATOM 3.108 0.000 0.000 -3.108 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.241 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.108 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.241000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.108000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE665:665. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39265E+00 :EFG001: EFG = 1.00773 *10**21 V / m**2 V20 TOT/SRF= 0.87272 -0.02264 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50386 0.00000 0.00000 -0.50386 0.00000 0.00000 0.00000 -0.50386 0.00000 0.00000 -0.50386 0.00000 0.00000 0.00000 1.00773 0.00000 0.00000 1.00773 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17757E+00 :EFG002: EFG = -4.39130 *10**21 V / m**2 V20 TOT/SRF= -3.80297 -0.01418 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19565 0.00000 0.00000 2.19565 0.00000 0.00000 0.00000 2.19565 0.00000 0.00000 2.19565 0.00000 0.00000 0.00000 -4.39130 0.00000 0.00000 -4.39130 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10534E+00 :EFG003: EFG = -0.04487 *10**21 V / m**2 V20 TOT/SRF= -0.03886 -0.01084 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02244 0.00000 0.00000 0.02244 0.00000 0.00000 0.00000 0.02244 0.00000 0.00000 0.02244 0.00000 0.00000 0.00000 -0.04487 0.00000 0.00000 -0.04487 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51433E+00 :EFG004: EFG = 1.30574 *10**21 V / m**2 V20 TOT/SRF= 1.13080 -0.01520 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65287 0.00000 0.00000 -0.65287 0.00000 0.00000 0.00000 -0.65287 0.00000 0.00000 -0.65287 0.00000 0.00000 0.00000 1.30574 0.00000 0.00000 1.30574 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 792.714 0.000 0.000 792.714 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.496 0.000 0.000 -100.496 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154654E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154654E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902875E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902875E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312641E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312641E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104973E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104973E-01 :DEN : DENSITY INTEGRALS = -7306.503331 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51827 0.20495 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28708 -0.51827 -0.76881 v5,v5c,v5x -0.51989 0.20495 -0.72484 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14895 0.74868 -0.59973 v5,v5c,v5x 0.14895 0.74868 -0.59973 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4911517 -3.4911517 -3.4847634 -3.4847634 -3.4818879 :EIG00006: -3.4804761 -2.5413873 -2.5386418 -2.1099822 -2.1098185 :EIG00011: -2.1090156 -2.1090152 -2.1086534 -2.1086534 -2.1085750 :EIG00016: -2.1085750 -2.1071875 -2.1071737 -1.3820324 -1.3256514 :EIG00021: -1.1457636 -1.1457636 -1.1417511 -1.1414521 -1.1414521 :EIG00026: -1.1166771 -0.4272768 -0.3423677 -0.0393903 -0.0393903 :EIG00031: -0.0338445 0.0032213 0.0697938 0.0697938 0.1103816 :EIG00036: 0.1568105 0.1955944 0.1955944 0.2382505 0.2827207 :EIG00041: 0.2827207 0.3499977 0.3759781 0.3984868 0.4221765 :EIG00046: 0.4221765 0.4444603 0.4998930 0.6151905 0.6151905 :EIG00051: 0.6699540 0.6775712 0.7192998 0.7197854 0.7793579 :EIG00056: 0.7976168 0.8167892 0.8668723 0.8668723 0.8748329 :EIG00061: 0.8778833 0.8778833 0.9235694 0.9291927 1.0158253 :EIG00066: 1.0246342 1.0246342 1.1679556 1.2417332 1.2549841 :EIG00071: 1.2549841 1.2789240 1.4460502 1.4484495 1.4513333 :EIG00076: 1.4513333 1.4624310 1.4624310 1.5028920 1.5633469 :EIG00081: 1.6046147 1.6794500 1.7255102 1.7284421 1.7284421 :EIG00086: 1.7945292 1.8118037 1.8118037 1.8269235 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181097 0.227109 2.00000000 :BAN00039: 39 0.206245 0.284131 2.00000000 :BAN00040: 40 0.227464 0.284947 2.00000000 :BAN00041: 41 0.262360 0.316824 2.00000000 :BAN00042: 42 0.284418 0.352565 2.00000000 :BAN00043: 43 0.288200 0.387650 2.00000000 :BAN00044: 44 0.291076 0.398494 2.00000000 :BAN00045: 45 0.347340 0.422663 1.91143564 :BAN00046: 46 0.347340 0.422663 1.87364066 :BAN00047: 47 0.377217 0.508804 0.11848612 :BAN00048: 48 0.377415 0.523186 0.09643759 :BAN00049: 49 0.469048 0.615191 0.00000000 :BAN00050: 50 0.469048 0.615191 0.00000000 :BAN00051: 51 0.658926 0.741055 0.00000000 :BAN00052: 52 0.675912 0.760192 0.00000000 :BAN00053: 53 0.716596 0.785615 0.00000000 Energy to separate low and high energystates: -0.11225 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89888 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49445 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.061349 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4421 6.1907 0.0280 2.1279 4.3142 0.0000 1.3094 1.2570 1.1942 2.4301 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4465 0.0732 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1667 0.3790 0.1994 6.1175 0.3304 0.0219 0.2468 :VZZ001: EFG INSIDE SPHERE 1 = 0.987805 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788198 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591010.0137 0.0104 0.5470 1.0440 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0839 -0.3476 0.0107 -0.5228 9.9573 -2.1087 0.0003 -2.3613 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1772 1.5803 0.2034 0.0565 0.3121 0.0101 0.3283 :VZZ002: EFG INSIDE SPHERE 2 = -4.379685 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892697 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1836 0.0098 1.9025 3.8054 0.0000 0.0234 0.0320 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1425 0.0056 -0.9327 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0961 0.0965 0.0797 0.1780 0.1354 0.0089 0.0649 :VZZ003: EFG INSIDE SPHERE 3 = -0.032651 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346706 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3414 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1421 5.3196 0.0073 0.0096 0.1436 0.0019 0.1039 :VZZ004: EFG INSIDE SPHERE 4 = 1.325320 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.929327229 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3766762771 = 26.1868749261 sum_i Sigma_oo(i)*n(i)/2= 82.000537873 *n/2= 82.0015544842 :EORB -0.679844616622 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385837011 Ry :2S 001: 2S -59.311221320 Ry :2PP001: 2P* -51.013332013 Ry :2P 001: 2P -50.095917613 Ry :3S 001: 3S -5.979289071 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.412 0.000 0.000 -618.412 :1S 002: 1S -860.212023824 Ry :2S 002: 2S -108.345186613 Ry :2PP002: 2P* -96.701636623 Ry :2P 002: 2P -94.014365800 Ry :3S 002: 3S -13.102602967 Ry :3PP002: 3P* -9.191579912 Ry :3P 002: 3P -8.822543630 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.453 0.000 0.000 97.453 :1S 003: 1S -289.310737833 Ry :2S 003: 2S -29.514776356 Ry :2PP003: 2P* -23.843422397 Ry :2P 003: 2P -23.572386731 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777380932 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.975505 0.000000 14883.119485 14889.094990 :RTO002: 2 39.002457 0.000000 34991.543281 35030.545739 :RTO003: 3 61.133342 0.000000 6037.072184 6098.205526 :RTO004: 4 23.386826 0.000000 439.213018 462.599845 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8220310 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0604150 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7873382 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8926964 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467059 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8284074 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0583456 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877863 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929139 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467505 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0018415 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004184 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001670 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000369 :DIS : CHARGE DISTANCE ( 0.0018415 for atom 1 spin 1) 0.0006160 :BIG check (qbig,qrms,qtot) 0.614D-03 0.670D-03 0.616D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95728 DISTAN 0.0001647 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0005240 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.444D+01 :INFO : Number of Memory Steps 8 Skipping 182 :INFO : Reduction 4.8141 Expected 0.1229 Next 0.0385 All 4.9171 :INFO : Bounds 0.551D-01 0.200D+00 0.260D+01 0.551D-01 :DIRM : MEMORY 8/8 RESCALE 4.441 RED 4.814 PRED 0.123 NEXT 0.039 :INFO : DMIXM and Projections 0.551D-01 0.385D-01 :DIRP : |BROYD|= 0.330D-03 |PRATT|= 0.149D-03 ANGLE= 108.0 DEGREES :DIRB : |BROYD|= 0.416D-03 |PRATT|= 0.122D-02 ANGLE= 80.4 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8284153 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0583374 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877835 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929105 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467610 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.910321 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.302 0.000 0.000 174.302 partial forces :FOR003: 3.ATOM 3.043 0.000 0.000 -3.043 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.302 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.043 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.302000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.043000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE666:666. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39265E+00 :EFG001: EFG = 1.00940 *10**21 V / m**2 V20 TOT/SRF= 0.87417 -0.02262 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50470 0.00000 0.00000 -0.50470 0.00000 0.00000 0.00000 -0.50470 0.00000 0.00000 -0.50470 0.00000 0.00000 0.00000 1.00940 0.00000 0.00000 1.00940 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17756E+00 :EFG002: EFG = -4.39552 *10**21 V / m**2 V20 TOT/SRF= -3.80663 -0.01421 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19776 0.00000 0.00000 2.19776 0.00000 0.00000 0.00000 2.19776 0.00000 0.00000 2.19776 0.00000 0.00000 0.00000 -4.39552 0.00000 0.00000 -4.39552 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10535E+00 :EFG003: EFG = -0.04450 *10**21 V / m**2 V20 TOT/SRF= -0.03854 -0.01084 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02225 0.00000 0.00000 0.02225 0.00000 0.00000 0.00000 0.02225 0.00000 0.00000 0.02225 0.00000 0.00000 0.00000 -0.04450 0.00000 0.00000 -0.04450 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51434E+00 :EFG004: EFG = 1.30534 *10**21 V / m**2 V20 TOT/SRF= 1.13046 -0.01519 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65267 0.00000 0.00000 -0.65267 0.00000 0.00000 0.00000 -0.65267 0.00000 0.00000 -0.65267 0.00000 0.00000 0.00000 1.30534 0.00000 0.00000 1.30534 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 792.426 0.000 0.000 792.426 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.611 0.000 0.000 -100.611 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154368E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154368E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902212E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902212E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312750E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312750E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104910E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104910E-01 :DEN : DENSITY INTEGRALS = -7306.503280 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51827 0.20497 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28708 -0.51827 -0.76881 v5,v5c,v5x -0.51987 0.20497 -0.72484 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14896 0.74868 -0.59973 v5,v5c,v5x 0.14896 0.74868 -0.59973 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4911493 -3.4911493 -3.4847610 -3.4847610 -3.4818884 :EIG00006: -3.4804766 -2.5413807 -2.5386353 -2.1099930 -2.1098294 :EIG00011: -2.1090265 -2.1090260 -2.1086623 -2.1086623 -2.1085840 :EIG00016: -2.1085840 -2.1071957 -2.1071820 -1.3820150 -1.3256326 :EIG00021: -1.1457574 -1.1457574 -1.1417443 -1.1414459 -1.1414459 :EIG00026: -1.1166692 -0.4272794 -0.3423708 -0.0393727 -0.0393727 :EIG00031: -0.0338297 0.0032378 0.0698122 0.0698122 0.1103814 :EIG00036: 0.1568128 0.1955926 0.1955926 0.2382524 0.2827185 :EIG00041: 0.2827185 0.3499958 0.3759773 0.3984895 0.4221753 :EIG00046: 0.4221753 0.4444632 0.4998951 0.6151884 0.6151884 :EIG00051: 0.6699546 0.6775728 0.7193005 0.7197855 0.7793640 :EIG00056: 0.7976218 0.8167944 0.8668769 0.8668769 0.8748363 :EIG00061: 0.8778877 0.8778877 0.9235774 0.9291928 1.0158255 :EIG00066: 1.0246354 1.0246354 1.1679587 1.2417329 1.2549873 :EIG00071: 1.2549873 1.2789325 1.4460474 1.4484452 1.4513336 :EIG00076: 1.4513336 1.4624355 1.4624355 1.5028922 1.5633491 :EIG00081: 1.6046189 1.6794501 1.7255101 1.7284425 1.7284425 :EIG00086: 1.7945413 1.8118053 1.8118053 1.8269222 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181094 0.227105 2.00000000 :BAN00039: 39 0.206243 0.284131 2.00000000 :BAN00040: 40 0.227463 0.284947 2.00000000 :BAN00041: 41 0.262359 0.316825 2.00000000 :BAN00042: 42 0.284418 0.352564 2.00000000 :BAN00043: 43 0.288200 0.387650 2.00000000 :BAN00044: 44 0.291076 0.398497 2.00000000 :BAN00045: 45 0.347340 0.422662 1.91143860 :BAN00046: 46 0.347340 0.422662 1.87363758 :BAN00047: 47 0.377217 0.508803 0.11848820 :BAN00048: 48 0.377415 0.523186 0.09643562 :BAN00049: 49 0.469050 0.615188 0.00000000 :BAN00050: 50 0.469050 0.615188 0.00000000 :BAN00051: 51 0.658927 0.741057 0.00000000 :BAN00052: 52 0.675913 0.760194 0.00000000 :BAN00053: 53 0.716595 0.785619 0.00000000 Energy to separate low and high energystates: -0.11223 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89888 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49445 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.061332 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4421 6.1907 0.0280 2.1279 4.3142 0.0000 1.3094 1.2570 1.1942 2.4301 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4465 0.0732 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1667 0.3790 0.1994 6.1175 0.3304 0.0219 0.2468 :VZZ001: EFG INSIDE SPHERE 1 = 0.986892 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788211 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591010.0137 0.0104 0.5470 1.0440 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0839 -0.3476 0.0107 -0.5228 9.9573 -2.1087 0.0003 -2.3613 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1772 1.5803 0.2034 0.0565 0.3121 0.0101 0.3283 :VZZ002: EFG INSIDE SPHERE 2 = -4.379307 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892697 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1836 0.0098 1.9025 3.8054 0.0000 0.0234 0.0320 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1424 0.0056 -0.9327 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0961 0.0965 0.0797 0.1780 0.1354 0.0089 0.0649 :VZZ003: EFG INSIDE SPHERE 3 = -0.032593 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346694 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3601 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1421 5.3196 0.0074 0.0096 0.1436 0.0019 0.1039 :VZZ004: EFG INSIDE SPHERE 4 = 1.325500 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.929140272 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3766762771 = 26.1868749261 sum_i Sigma_oo(i)*n(i)/2= 82.000537873 *n/2= 82.0015544842 :EORB -0.679844616622 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385847874 Ry :2S 001: 2S -59.311223523 Ry :2PP001: 2P* -51.013335392 Ry :2P 001: 2P -50.095920887 Ry :3S 001: 3S -5.979287386 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.194 0.000 0.000 -618.194 :1S 002: 1S -860.212039785 Ry :2S 002: 2S -108.345201529 Ry :2PP002: 2P* -96.701651759 Ry :2P 002: 2P -94.014380904 Ry :3S 002: 3S -13.102613079 Ry :3PP002: 3P* -9.191589926 Ry :3P 002: 3P -8.822553521 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.487 0.000 0.000 97.487 :1S 003: 1S -289.310724118 Ry :2S 003: 2S -29.514765876 Ry :2PP003: 2P* -23.843411504 Ry :2P 003: 2P -23.572375862 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777359846 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.975507 0.000000 14883.118922 14889.094429 :RTO002: 2 39.002569 0.000000 34991.543600 35030.546169 :RTO003: 3 61.133314 0.000000 6037.072122 6098.205436 :RTO004: 4 23.386796 0.000000 439.213016 462.599812 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8220620 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0603987 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7873511 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8926967 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466936 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8284153 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0583374 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877835 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929105 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467610 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0018175 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004079 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001631 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000525 :DIS : CHARGE DISTANCE ( 0.0018175 for atom 1 spin 1) 0.0006103 :BIG check (qbig,qrms,qtot) 0.606D-03 0.661D-03 0.610D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95752 DISTAN 0.0001720 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0005183 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.464D+01 :INFO : Number of Memory Steps 8 Skipping 183 :INFO : Reduction 1.0172 Expected 0.0385 Next 0.0241 All 0.9900 :INFO : Bounds 0.557D-01 0.200D+00 0.415D+01 0.557D-01 :DIRM : MEMORY 8/8 RESCALE 4.635 RED 1.017 PRED 0.039 NEXT 0.024 :INFO : DMIXM and Projections 0.557D-01 0.241D-01 :DIRP : |BROYD|= 0.417D-03 |PRATT|= 0.164D-03 ANGLE= 70.2 DEGREES :DIRB : |BROYD|= 0.550D-03 |PRATT|= 0.122D-02 ANGLE= 104.0 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8284062 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0583467 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877854 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929146 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467503 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.910321 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.232 0.000 0.000 174.232 partial forces :FOR003: 3.ATOM 3.124 0.000 0.000 -3.124 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.232 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.124 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.232000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.124000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE667:667. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39265E+00 :EFG001: EFG = 1.00686 *10**21 V / m**2 V20 TOT/SRF= 0.87196 -0.02263 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50343 0.00000 0.00000 -0.50343 0.00000 0.00000 0.00000 -0.50343 0.00000 0.00000 -0.50343 0.00000 0.00000 0.00000 1.00686 0.00000 0.00000 1.00686 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17757E+00 :EFG002: EFG = -4.38939 *10**21 V / m**2 V20 TOT/SRF= -3.80132 -0.01417 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19469 0.00000 0.00000 2.19469 0.00000 0.00000 0.00000 2.19469 0.00000 0.00000 2.19469 0.00000 0.00000 0.00000 -4.38939 0.00000 0.00000 -4.38939 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10534E+00 :EFG003: EFG = -0.04487 *10**21 V / m**2 V20 TOT/SRF= -0.03886 -0.01084 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02244 0.00000 0.00000 0.02244 0.00000 0.00000 0.00000 0.02244 0.00000 0.00000 0.02244 0.00000 0.00000 0.00000 -0.04487 0.00000 0.00000 -0.04487 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51433E+00 :EFG004: EFG = 1.30575 *10**21 V / m**2 V20 TOT/SRF= 1.13081 -0.01521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65287 0.00000 0.00000 -0.65287 0.00000 0.00000 0.00000 -0.65287 0.00000 0.00000 -0.65287 0.00000 0.00000 0.00000 1.30575 0.00000 0.00000 1.30575 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 792.830 0.000 0.000 792.830 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.405 0.000 0.000 -100.405 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154799E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154799E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903331E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903331E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312625E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312625E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104981E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104981E-01 :DEN : DENSITY INTEGRALS = -7306.503154 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51827 0.20495 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28707 -0.51827 -0.76881 v5,v5c,v5x -0.51989 0.20495 -0.72484 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14895 0.74868 -0.59973 v5,v5c,v5x 0.14895 0.74868 -0.59973 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4911532 -3.4911532 -3.4847649 -3.4847649 -3.4818918 :EIG00006: -3.4804799 -2.5413874 -2.5386420 -2.1099819 -2.1098182 :EIG00011: -2.1090153 -2.1090148 -2.1086537 -2.1086537 -2.1085753 :EIG00016: -2.1085753 -2.1071880 -2.1071743 -1.3820342 -1.3256535 :EIG00021: -1.1457637 -1.1457637 -1.1417514 -1.1414522 -1.1414522 :EIG00026: -1.1166777 -0.4272775 -0.3423683 -0.0393923 -0.0393923 :EIG00031: -0.0338462 0.0032196 0.0697917 0.0697917 0.1103808 :EIG00036: 0.1568098 0.1955928 0.1955928 0.2382495 0.2827195 :EIG00041: 0.2827195 0.3499950 0.3759759 0.3984859 0.4221749 :EIG00046: 0.4221749 0.4444590 0.4998924 0.6151896 0.6151896 :EIG00051: 0.6699537 0.6775708 0.7192993 0.7197851 0.7793577 :EIG00056: 0.7976165 0.8167891 0.8668719 0.8668719 0.8748325 :EIG00061: 0.8778830 0.8778830 0.9235680 0.9291918 1.0158248 :EIG00066: 1.0246341 1.0246341 1.1679549 1.2417325 1.2549835 :EIG00071: 1.2549835 1.2789233 1.4460497 1.4484493 1.4513327 :EIG00076: 1.4513327 1.4624303 1.4624303 1.5028915 1.5633458 :EIG00081: 1.6046137 1.6794493 1.7255103 1.7284419 1.7284419 :EIG00086: 1.7945277 1.8118032 1.8118032 1.8269236 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181097 0.227108 2.00000000 :BAN00039: 39 0.206244 0.284129 2.00000000 :BAN00040: 40 0.227463 0.284945 2.00000000 :BAN00041: 41 0.262359 0.316823 2.00000000 :BAN00042: 42 0.284416 0.352562 2.00000000 :BAN00043: 43 0.288198 0.387648 2.00000000 :BAN00044: 44 0.291075 0.398493 2.00000000 :BAN00045: 45 0.347338 0.422662 1.91143672 :BAN00046: 46 0.347338 0.422662 1.87364180 :BAN00047: 47 0.377214 0.508802 0.11848637 :BAN00048: 48 0.377413 0.523185 0.09643512 :BAN00049: 49 0.469047 0.615190 0.00000000 :BAN00050: 50 0.469047 0.615190 0.00000000 :BAN00051: 51 0.658926 0.741055 0.00000000 :BAN00052: 52 0.675911 0.760191 0.00000000 :BAN00053: 53 0.716596 0.785615 0.00000000 Energy to separate low and high energystates: -0.11225 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89887 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49445 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.061361 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4421 6.1907 0.0280 2.1279 4.3142 0.0000 1.3094 1.2570 1.1942 2.4301 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4465 0.0732 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1667 0.3790 0.1994 6.1175 0.3304 0.0219 0.2468 :VZZ001: EFG INSIDE SPHERE 1 = 0.987111 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788195 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591010.0137 0.0104 0.5470 1.0439 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0839 -0.3476 0.0107 -0.5228 9.9573 -2.1087 0.0003 -2.3613 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1772 1.5803 0.2034 0.0565 0.3121 0.0101 0.3283 :VZZ002: EFG INSIDE SPHERE 2 = -4.379754 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892695 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1836 0.0098 1.9025 3.8054 0.0000 0.0234 0.0320 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1425 0.0056 -0.9327 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0961 0.0965 0.0797 0.1780 0.1354 0.0089 0.0649 :VZZ003: EFG INSIDE SPHERE 3 = -0.032631 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346707 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3414 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1421 5.3196 0.0073 0.0096 0.1435 0.0019 0.1039 :VZZ004: EFG INSIDE SPHERE 4 = 1.325295 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.929426244 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3766762771 = 26.1868749261 sum_i Sigma_oo(i)*n(i)/2= 82.000537873 *n/2= 82.0015544842 :EORB -0.679844616622 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385839821 Ry :2S 001: 2S -59.311224578 Ry :2PP001: 2P* -51.013335207 Ry :2P 001: 2P -50.095920812 Ry :3S 001: 3S -5.979291463 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.487 0.000 0.000 -618.487 :1S 002: 1S -860.212023245 Ry :2S 002: 2S -108.345186138 Ry :2PP002: 2P* -96.701636126 Ry :2P 002: 2P -94.014365305 Ry :3S 002: 3S -13.102603006 Ry :3PP002: 3P* -9.191579964 Ry :3P 002: 3P -8.822543697 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.391 0.000 0.000 97.391 :1S 003: 1S -289.310737981 Ry :2S 003: 2S -29.514776755 Ry :2PP003: 2P* -23.843422779 Ry :2P 003: 2P -23.572387115 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777383634 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.975507 0.000000 14883.119586 14889.095094 :RTO002: 2 39.002460 0.000000 34991.543237 35030.545697 :RTO003: 3 61.133341 0.000000 6037.072190 6098.205530 :RTO004: 4 23.386829 0.000000 439.213019 462.599848 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8220121 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0604278 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7873355 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8926949 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467069 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8284062 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0583467 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877854 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929146 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467503 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0018552 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004196 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001688 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000359 :DIS : CHARGE DISTANCE ( 0.0018552 for atom 1 spin 1) 0.0006199 :BIG check (qbig,qrms,qtot) 0.618D-03 0.675D-03 0.620D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95723 DISTAN 0.0001657 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0005289 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.487D+01 :INFO : Number of Memory Steps 8 Skipping 184 :INFO : Reduction 0.9922 Expected 0.0241 Next 0.0904 All 1.0193 :INFO : Bounds 0.546D-01 0.200D+00 0.111D+01 0.546D-01 :DIRM : MEMORY 8/8 RESCALE 4.868 RED 0.992 PRED 0.024 NEXT 0.090 :INFO : DMIXM and Projections 0.546D-01 0.904D-01 :DIRP : |BROYD|= 0.331D-03 |PRATT|= 0.162D-03 ANGLE= 69.5 DEGREES :DIRB : |BROYD|= 0.820D-03 |PRATT|= 0.122D-02 ANGLE= 63.3 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8283971 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0583510 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877783 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929089 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467633 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.910323 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.343 0.000 0.000 174.343 partial forces :FOR003: 3.ATOM 3.014 0.000 0.000 -3.014 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.343 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.014 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.343000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.014000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE668:668. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39265E+00 :EFG001: EFG = 1.00860 *10**21 V / m**2 V20 TOT/SRF= 0.87348 -0.02266 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50430 0.00000 0.00000 -0.50430 0.00000 0.00000 0.00000 -0.50430 0.00000 0.00000 -0.50430 0.00000 0.00000 0.00000 1.00860 0.00000 0.00000 1.00860 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17757E+00 :EFG002: EFG = -4.39665 *10**21 V / m**2 V20 TOT/SRF= -3.80761 -0.01419 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19833 0.00000 0.00000 2.19833 0.00000 0.00000 0.00000 2.19833 0.00000 0.00000 2.19833 0.00000 0.00000 0.00000 -4.39665 0.00000 0.00000 -4.39665 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10534E+00 :EFG003: EFG = -0.04523 *10**21 V / m**2 V20 TOT/SRF= -0.03917 -0.01085 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02262 0.00000 0.00000 0.02262 0.00000 0.00000 0.00000 0.02262 0.00000 0.00000 0.02262 0.00000 0.00000 0.00000 -0.04523 0.00000 0.00000 -0.04523 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51433E+00 :EFG004: EFG = 1.30580 *10**21 V / m**2 V20 TOT/SRF= 1.13086 -0.01521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65290 0.00000 0.00000 -0.65290 0.00000 0.00000 0.00000 -0.65290 0.00000 0.00000 -0.65290 0.00000 0.00000 0.00000 1.30580 0.00000 0.00000 1.30580 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 792.796 0.000 0.000 792.796 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.004 0.000 0.000 -100.004 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154487E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154487E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901763E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901763E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312669E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312669E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104953E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104953E-01 :DEN : DENSITY INTEGRALS = -7306.504489 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51828 0.20495 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28708 -0.51828 -0.76880 v5,v5c,v5x -0.51988 0.20495 -0.72484 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14895 0.74868 -0.59972 v5,v5c,v5x 0.14895 0.74868 -0.59972 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4911474 -3.4911474 -3.4847590 -3.4847590 -3.4818691 :EIG00006: -3.4804572 -2.5413919 -2.5386465 -2.1099812 -2.1098175 :EIG00011: -2.1090147 -2.1090143 -2.1086511 -2.1086511 -2.1085728 :EIG00016: -2.1085728 -2.1071846 -2.1071709 -1.3820143 -1.3256303 :EIG00021: -1.1457682 -1.1457682 -1.1417550 -1.1414567 -1.1414567 :EIG00026: -1.1166789 -0.4272766 -0.3423675 -0.0393735 -0.0393735 :EIG00031: -0.0338295 0.0032396 0.0698139 0.0698139 0.1103840 :EIG00036: 0.1568126 0.1956010 0.1956010 0.2382519 0.2827248 :EIG00041: 0.2827248 0.3500104 0.3759880 0.3984880 0.4221840 :EIG00046: 0.4221840 0.4444628 0.4998959 0.6151950 0.6151950 :EIG00051: 0.6699555 0.6775733 0.7193005 0.7197895 0.7793548 :EIG00056: 0.7976150 0.8167860 0.8668711 0.8668711 0.8748342 :EIG00061: 0.8778817 0.8778817 0.9235706 0.9291953 1.0158270 :EIG00066: 1.0246352 1.0246352 1.1679567 1.2417353 1.2549845 :EIG00071: 1.2549845 1.2789214 1.4460526 1.4484511 1.4513361 :EIG00076: 1.4513361 1.4624345 1.4624345 1.5028928 1.5633478 :EIG00081: 1.6046147 1.6794527 1.7255103 1.7284439 1.7284439 :EIG00086: 1.7945294 1.8118040 1.8118040 1.8269269 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181100 0.227110 2.00000000 :BAN00039: 39 0.206251 0.284139 2.00000000 :BAN00040: 40 0.227468 0.284952 2.00000000 :BAN00041: 41 0.262363 0.316829 2.00000000 :BAN00042: 42 0.284423 0.352577 2.00000000 :BAN00043: 43 0.288208 0.387660 2.00000000 :BAN00044: 44 0.291076 0.398495 2.00000000 :BAN00045: 45 0.347350 0.422671 1.91142769 :BAN00046: 46 0.347350 0.422671 1.87363816 :BAN00047: 47 0.377228 0.508809 0.11848284 :BAN00048: 48 0.377426 0.523190 0.09645132 :BAN00049: 49 0.469055 0.615195 0.00000000 :BAN00050: 50 0.469055 0.615195 0.00000000 :BAN00051: 51 0.658928 0.741057 0.00000000 :BAN00052: 52 0.675914 0.760191 0.00000000 :BAN00053: 53 0.716598 0.785615 0.00000000 Energy to separate low and high energystates: -0.11224 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89888 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49445 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.061297 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4421 6.1907 0.0280 2.1279 4.3142 0.0000 1.3094 1.2570 1.1942 2.4300 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4465 0.0732 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1667 0.3790 0.1994 6.1175 0.3304 0.0219 0.2468 :VZZ001: EFG INSIDE SPHERE 1 = 0.992235 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788217 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591010.0137 0.0104 0.5470 1.0440 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0839 -0.3476 0.0107 -0.5228 9.9573 -2.1087 0.0003 -2.3614 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1772 1.5803 0.2034 0.0565 0.3121 0.0101 0.3284 :VZZ002: EFG INSIDE SPHERE 2 = -4.379697 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892711 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1836 0.0098 1.9025 3.8054 0.0000 0.0234 0.0320 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1425 0.0056 -0.9327 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0961 0.0965 0.0797 0.1781 0.1354 0.0089 0.0649 :VZZ003: EFG INSIDE SPHERE 3 = -0.032658 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346678 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3601 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1421 5.3196 0.0074 0.0096 0.1436 0.0019 0.1039 :VZZ004: EFG INSIDE SPHERE 4 = 1.325408 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.928830968 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3766762771 = 26.1868749261 sum_i Sigma_oo(i)*n(i)/2= 82.000537873 *n/2= 82.0015544842 :EORB -0.679844616622 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385816900 Ry :2S 001: 2S -59.311205344 Ry :2PP001: 2P* -51.013315512 Ry :2P 001: 2P -50.095901158 Ry :3S 001: 3S -5.979279596 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.445 0.000 0.000 -618.445 :1S 002: 1S -860.212012092 Ry :2S 002: 2S -108.345177123 Ry :2PP002: 2P* -96.701626652 Ry :2P 002: 2P -94.014355892 Ry :3S 002: 3S -13.102600881 Ry :3PP002: 3P* -9.191577857 Ry :3P 002: 3P -8.822541702 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.119 0.000 0.000 97.119 :1S 003: 1S -289.310748299 Ry :2S 003: 2S -29.514784099 Ry :2PP003: 2P* -23.843430439 Ry :2P 003: 2P -23.572394755 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777324089 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.975495 0.000000 14883.119272 14889.094767 :RTO002: 2 39.002536 0.000000 34991.543086 35030.545622 :RTO003: 3 61.133401 0.000000 6037.072196 6098.205597 :RTO004: 4 23.386680 0.000000 439.212972 462.599652 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8221223 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0603636 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7873578 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8927108 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466777 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8283971 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0583510 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877783 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929089 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467633 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0017867 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003914 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001526 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001043 :DIS : CHARGE DISTANCE ( 0.0017867 for atom 1 spin 1) 0.0006087 :BIG check (qbig,qrms,qtot) 0.596D-03 0.650D-03 0.609D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95735 DISTAN 0.0001562 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0005048 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.519D+01 :INFO : Number of Memory Steps 8 Skipping 185 :INFO : Reduction 0.9485 Expected 0.0904 Next 0.1799 All 0.9542 :INFO : Bounds 0.572D-01 0.200D+00 0.556D+00 0.572D-01 :DIRM : MEMORY 8/8 RESCALE 5.192 RED 0.948 PRED 0.090 NEXT 0.180 :INFO : DMIXM and Projections 0.572D-01 0.180D+00 :DIRP : |BROYD|= 0.569D-03 |PRATT|= 0.171D-03 ANGLE= 78.1 DEGREES :DIRB : |BROYD|= 0.135D-02 |PRATT|= 0.122D-02 ANGLE= 63.2 DEGREES MSEC1 MIXING SCHEME WITH 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8283820 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0583587 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877925 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929074 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467504 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.910308 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.351 0.000 0.000 174.351 partial forces :FOR003: 3.ATOM 2.885 0.000 0.000 -2.885 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.351 partial forces :FCA003: 3.ATOM 0.000 0.000 -2.885 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.351000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -2.885000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE669:669. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39266E+00 :EFG001: EFG = 1.01737 *10**21 V / m**2 V20 TOT/SRF= 0.88107 -0.02269 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50868 0.00000 0.00000 -0.50868 0.00000 0.00000 0.00000 -0.50868 0.00000 0.00000 -0.50868 0.00000 0.00000 0.00000 1.01737 0.00000 0.00000 1.01737 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17758E+00 :EFG002: EFG = -4.40536 *10**21 V / m**2 V20 TOT/SRF= -3.81516 -0.01423 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20268 0.00000 0.00000 2.20268 0.00000 0.00000 0.00000 2.20268 0.00000 0.00000 2.20268 0.00000 0.00000 0.00000 -4.40536 0.00000 0.00000 -4.40536 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10534E+00 :EFG003: EFG = -0.04556 *10**21 V / m**2 V20 TOT/SRF= -0.03945 -0.01087 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02278 0.00000 0.00000 0.02278 0.00000 0.00000 0.00000 0.02278 0.00000 0.00000 0.02278 0.00000 0.00000 0.00000 -0.04556 0.00000 0.00000 -0.04556 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51432E+00 :EFG004: EFG = 1.30590 *10**21 V / m**2 V20 TOT/SRF= 1.13094 -0.01520 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65295 0.00000 0.00000 -0.65295 0.00000 0.00000 0.00000 -0.65295 0.00000 0.00000 -0.65295 0.00000 0.00000 0.00000 1.30590 0.00000 0.00000 1.30590 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 792.156 0.000 0.000 792.156 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.436 0.000 0.000 -100.436 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154431E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154431E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3899441E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3899441E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312745E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312745E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104928E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104928E-01 :DEN : DENSITY INTEGRALS = -7306.507559 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51827 0.20494 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28707 -0.51827 -0.76880 v5,v5c,v5x -0.51990 0.20494 -0.72484 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14896 0.74867 -0.59971 v5,v5c,v5x 0.14896 0.74867 -0.59971 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4911057 -3.4911057 -3.4847171 -3.4847171 -3.4818288 :EIG00006: -3.4804168 -2.5413972 -2.5386518 -2.1099672 -2.1098036 :EIG00011: -2.1090011 -2.1090006 -2.1086341 -2.1086341 -2.1085557 :EIG00016: -2.1085557 -2.1071662 -2.1071524 -1.3820265 -1.3256436 :EIG00021: -1.1457742 -1.1457742 -1.1417590 -1.1414627 -1.1414627 :EIG00026: -1.1166836 -0.4272634 -0.3423567 -0.0393844 -0.0393844 :EIG00031: -0.0338384 0.0032270 0.0698015 0.0698015 0.1103971 :EIG00036: 0.1568320 0.1956251 0.1956251 0.2382852 0.2827451 :EIG00041: 0.2827451 0.3500424 0.3760132 0.3985248 0.4222100 :EIG00046: 0.4222100 0.4445026 0.4999022 0.6152111 0.6152111 :EIG00051: 0.6699592 0.6775751 0.7193170 0.7197885 0.7793494 :EIG00056: 0.7976125 0.8167802 0.8668706 0.8668706 0.8748335 :EIG00061: 0.8778796 0.8778796 0.9235735 0.9292056 1.0158294 :EIG00066: 1.0246393 1.0246393 1.1679640 1.2417447 1.2549891 :EIG00071: 1.2549891 1.2789190 1.4460661 1.4484581 1.4513446 :EIG00076: 1.4513446 1.4624357 1.4624357 1.5028974 1.5633581 :EIG00081: 1.6046183 1.6794563 1.7255114 1.7284467 1.7284467 :EIG00086: 1.7945272 1.8118092 1.8118092 1.8269275 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181115 0.227123 2.00000000 :BAN00039: 39 0.206273 0.284163 2.00000000 :BAN00040: 40 0.227493 0.284971 2.00000000 :BAN00041: 41 0.262385 0.316863 2.00000000 :BAN00042: 42 0.284451 0.352611 2.00000000 :BAN00043: 43 0.288239 0.387683 2.00000000 :BAN00044: 44 0.291087 0.398532 2.00000000 :BAN00045: 45 0.347382 0.422697 1.91143243 :BAN00046: 46 0.347382 0.422697 1.87361025 :BAN00047: 47 0.377264 0.508829 0.11848636 :BAN00048: 48 0.377462 0.523210 0.09646913 :BAN00049: 49 0.469089 0.615211 0.00000000 :BAN00050: 50 0.469089 0.615211 0.00000000 :BAN00051: 51 0.658926 0.741062 0.00000000 :BAN00052: 52 0.675915 0.760191 0.00000000 :BAN00053: 53 0.716604 0.785617 0.00000000 Energy to separate low and high energystates: -0.11225 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89891 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49448 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.061083 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4421 6.1904 0.0280 2.1279 4.3142 0.0000 1.3094 1.2570 1.1942 2.4299 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4465 0.0732 -0.3786 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1667 0.3790 0.1995 6.1173 0.3304 0.0219 0.2468 :VZZ001: EFG INSIDE SPHERE 1 = 0.992141 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788259 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591010.0138 0.0104 0.5470 1.0440 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0839 -0.3476 0.0107 -0.5228 9.9573 -2.1087 0.0003 -2.3614 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1772 1.5803 0.2035 0.0565 0.3122 0.0101 0.3284 :VZZ002: EFG INSIDE SPHERE 2 = -4.379920 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892729 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1837 0.0098 1.9025 3.8054 0.0000 0.0234 0.0320 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1425 0.0056 -0.9326 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0961 0.0965 0.0797 0.1781 0.1354 0.0089 0.0649 :VZZ003: EFG INSIDE SPHERE 3 = -0.032860 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346697 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3601 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3414 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1422 5.3196 0.0074 0.0096 0.1436 0.0019 0.1039 :VZZ004: EFG INSIDE SPHERE 4 = 1.325281 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.927656565 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3766762771 = 26.1868749261 sum_i Sigma_oo(i)*n(i)/2= 82.000537873 *n/2= 82.0015544842 :EORB -0.679844616622 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385745310 Ry :2S 001: 2S -59.311141719 Ry :2PP001: 2P* -51.013250793 Ry :2P 001: 2P -50.095836540 Ry :3S 001: 3S -5.979236956 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.069 0.000 0.000 -618.069 :1S 002: 1S -860.211989347 Ry :2S 002: 2S -108.345156332 Ry :2PP002: 2P* -96.701605484 Ry :2P 002: 2P -94.014334772 Ry :3S 002: 3S -13.102584699 Ry :3PP002: 3P* -9.191561661 Ry :3P 002: 3P -8.822525568 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.446 0.000 0.000 97.446 :1S 003: 1S -289.310758327 Ry :2S 003: 2S -29.514789953 Ry :2PP003: 2P* -23.843436701 Ry :2P 003: 2P -23.572400992 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777347741 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.975453 0.000000 14883.118602 14889.094055 :RTO002: 2 39.002349 0.000000 34991.543209 35030.545557 :RTO003: 3 61.133432 0.000000 6037.072203 6098.205635 :RTO004: 4 23.386752 0.000000 439.212981 462.599733 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8223920 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0601499 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7873996 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8927286 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466970 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8283820 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0583587 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877925 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929074 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467504 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015653 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003668 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001380 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000724 :DIS : CHARGE DISTANCE ( 0.0015653 for atom 1 spin 1) 0.0005356 :BIG check (qbig,qrms,qtot) 0.522D-03 0.571D-03 0.536D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95765 DISTAN 0.0001488 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0004430 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.551D+01 :INFO : Number of Memory Steps 8 Skipping 186 :INFO : Reduction 0.9161 Expected 0.1799 Next 0.1409 All 0.8793 :INFO : Bounds 0.651D-01 0.200D+00 0.710D+00 0.651D-01 :DIRM : MEMORY 8/8 RESCALE 5.509 RED 0.916 PRED 0.180 NEXT 0.141 :INFO : DMIXM and Projections 0.651D-01 0.141D+00 :DIRP : |BROYD|= 0.643D-03 |PRATT|= 0.197D-03 ANGLE= 57.8 DEGREES :DIRB : |BROYD|= 0.157D-02 |PRATT|= 0.122D-02 ANGLE= 57.4 DEGREES MSEC1 MIXING SCHEME WITH 0.065 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8283485 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0583856 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878102 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929067 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467233 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.910263 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.087 0.000 0.000 174.087 partial forces :FOR003: 3.ATOM 2.990 0.000 0.000 -2.990 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.087 partial forces :FCA003: 3.ATOM 0.000 0.000 -2.990 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.087000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -2.990000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE670:670. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39269E+00 :EFG001: EFG = 1.01953 *10**21 V / m**2 V20 TOT/SRF= 0.88294 -0.02276 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50977 0.00000 0.00000 -0.50977 0.00000 0.00000 0.00000 -0.50977 0.00000 0.00000 -0.50977 0.00000 0.00000 0.00000 1.01953 0.00000 0.00000 1.01953 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17760E+00 :EFG002: EFG = -4.40691 *10**21 V / m**2 V20 TOT/SRF= -3.81649 -0.01421 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20345 0.00000 0.00000 2.20345 0.00000 0.00000 0.00000 2.20345 0.00000 0.00000 2.20345 0.00000 0.00000 0.00000 -4.40691 0.00000 0.00000 -4.40691 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10532E+00 :EFG003: EFG = -0.04651 *10**21 V / m**2 V20 TOT/SRF= -0.04028 -0.01088 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02326 0.00000 0.00000 0.02326 0.00000 0.00000 0.00000 0.02326 0.00000 0.00000 0.02326 0.00000 0.00000 0.00000 -0.04651 0.00000 0.00000 -0.04651 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51429E+00 :EFG004: EFG = 1.30653 *10**21 V / m**2 V20 TOT/SRF= 1.13149 -0.01522 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65327 0.00000 0.00000 -0.65327 0.00000 0.00000 0.00000 -0.65327 0.00000 0.00000 -0.65327 0.00000 0.00000 0.00000 1.30653 0.00000 0.00000 1.30653 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 792.324 0.000 0.000 792.324 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 99.635 0.000 0.000 -99.635 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4155222E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4155222E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898480E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898480E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312738E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312738E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104968E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104968E-01 :DEN : DENSITY INTEGRALS = -7306.512881 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51826 0.20489 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28705 -0.51826 -0.76879 v5,v5c,v5x -0.51996 0.20489 -0.72484 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14896 0.74866 -0.59971 v5,v5c,v5x 0.14896 0.74866 -0.59971 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4910419 -3.4910419 -3.4846531 -3.4846531 -3.4817507 :EIG00006: -3.4803387 -2.5414177 -2.5386721 -2.1099299 -2.1097662 :EIG00011: -2.1089642 -2.1089637 -2.1085973 -2.1085973 -2.1085189 :EIG00016: -2.1085189 -2.1071293 -2.1071156 -1.3820736 -1.3256948 :EIG00021: -1.1457949 -1.1457949 -1.1417779 -1.1414833 -1.1414833 :EIG00026: -1.1167060 -0.4272409 -0.3423356 -0.0394320 -0.0394320 :EIG00031: -0.0338769 0.0031812 0.0697516 0.0697516 0.1104193 :EIG00036: 0.1568575 0.1956689 0.1956689 0.2383325 0.2827820 :EIG00041: 0.2827820 0.3501028 0.3760603 0.3985777 0.4222575 :EIG00046: 0.4222575 0.4445595 0.4999101 0.6152452 0.6152452 :EIG00051: 0.6699649 0.6775783 0.7193427 0.7197900 0.7793300 :EIG00056: 0.7976004 0.8167631 0.8668609 0.8668609 0.8748286 :EIG00061: 0.8778689 0.8778689 0.9235606 0.9292226 1.0158343 :EIG00066: 1.0246454 1.0246454 1.1679678 1.2417597 1.2549904 :EIG00071: 1.2549904 1.2788992 1.4460934 1.4484779 1.4513583 :EIG00076: 1.4513583 1.4624305 1.4624305 1.5029032 1.5633672 :EIG00081: 1.6046110 1.6794611 1.7255155 1.7284532 1.7284532 :EIG00086: 1.7944962 1.8118144 1.8118144 1.8269395 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181144 0.227149 2.00000000 :BAN00039: 39 0.206314 0.284207 2.00000000 :BAN00040: 40 0.227535 0.285004 2.00000000 :BAN00041: 41 0.262421 0.316915 2.00000000 :BAN00042: 42 0.284496 0.352672 2.00000000 :BAN00043: 43 0.288292 0.387727 2.00000000 :BAN00044: 44 0.291101 0.398585 2.00000000 :BAN00045: 45 0.347438 0.422744 1.91142982 :BAN00046: 46 0.347438 0.422744 1.87357616 :BAN00047: 47 0.377326 0.508864 0.11848408 :BAN00048: 48 0.377525 0.523242 0.09650994 :BAN00049: 49 0.469145 0.615245 0.00000000 :BAN00050: 50 0.469145 0.615245 0.00000000 :BAN00051: 51 0.658924 0.741070 0.00000000 :BAN00052: 52 0.675918 0.760188 0.00000000 :BAN00053: 53 0.716618 0.785612 0.00000000 Energy to separate low and high energystates: -0.11229 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89896 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49453 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.060754 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4421 6.1901 0.0280 2.1279 4.3142 0.0000 1.3093 1.2570 1.1942 2.4296 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4464 0.0732 -0.3786 0.0061 -0.6138 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1668 0.3790 0.1995 6.1169 0.3305 0.0219 0.2468 :VZZ001: EFG INSIDE SPHERE 1 = 0.997232 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788317 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591110.0138 0.0104 0.5471 1.0440 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0839 -0.3475 0.0107 -0.5228 9.9573 -2.1086 0.0003 -2.3615 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1773 1.5804 0.2035 0.0565 0.3122 0.0101 0.3284 :VZZ002: EFG INSIDE SPHERE 2 = -4.381447 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892759 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1837 0.0098 1.9025 3.8054 0.0000 0.0234 0.0320 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1425 0.0056 -0.9326 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0961 0.0965 0.0797 0.1781 0.1354 0.0089 0.0649 :VZZ003: EFG INSIDE SPHERE 3 = -0.033063 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346740 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3414 0.0406 -1.1519 0.0117 -1.2817 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1422 5.3196 0.0073 0.0096 0.1436 0.0019 0.1039 :VZZ004: EFG INSIDE SPHERE 4 = 1.324594 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.926103887 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3766762771 = 26.1868749261 sum_i Sigma_oo(i)*n(i)/2= 82.000537873 *n/2= 82.0015544842 :EORB -0.679844616622 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385583339 Ry :2S 001: 2S -59.311016378 Ry :2PP001: 2P* -51.013120389 Ry :2P 001: 2P -50.095706592 Ry :3S 001: 3S -5.979166021 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.235 0.000 0.000 -618.235 :1S 002: 1S -860.211931737 Ry :2S 002: 2S -108.345103525 Ry :2PP002: 2P* -96.701551714 Ry :2P 002: 2P -94.014281130 Ry :3S 002: 3S -13.102546766 Ry :3PP002: 3P* -9.191523854 Ry :3P 002: 3P -8.822488050 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 96.995 0.000 0.000 96.995 :1S 003: 1S -289.310794900 Ry :2S 003: 2S -29.514817996 Ry :2PP003: 2P* -23.843465716 Ry :2P 003: 2P -23.572429949 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777405310 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.975421 0.000000 14883.117880 14889.093300 :RTO002: 2 39.001970 0.000000 34991.542878 35030.544848 :RTO003: 3 61.133543 0.000000 6037.072299 6098.205842 :RTO004: 4 23.386851 0.000000 439.212982 462.599833 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8227872 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0598202 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7874577 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8927592 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467402 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8283485 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0583856 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878102 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929067 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467233 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012219 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003276 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001164 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000572 :DIS : CHARGE DISTANCE ( 0.0012219 for atom 1 spin 1) 0.0004308 :BIG check (qbig,qrms,qtot) 0.407D-03 0.450D-03 0.431D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95770 DISTAN 0.0001258 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0003473 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.583D+01 :INFO : Number of Memory Steps 8 Skipping 187 :INFO : Reduction 0.8153 Expected 0.1409 Next 0.1378 All 0.7859 :INFO : Bounds 0.828D-01 0.200D+00 0.726D+00 0.828D-01 :DIRM : MEMORY 8/8 RESCALE 5.826 RED 0.815 PRED 0.141 NEXT 0.138 :INFO : DMIXM and Projections 0.828D-01 0.138D+00 :DIRP : |BROYD|= 0.458D-03 |PRATT|= 0.224D-03 ANGLE= 72.2 DEGREES :DIRB : |BROYD|= 0.767D-03 |PRATT|= 0.123D-02 ANGLE= 78.0 DEGREES MSEC1 MIXING SCHEME WITH 0.083 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8283485 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0583875 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878053 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929063 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467267 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.910186 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.089 0.000 0.000 174.089 partial forces :FOR003: 3.ATOM 2.640 0.000 0.000 -2.640 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.089 partial forces :FCA003: 3.ATOM 0.000 0.000 -2.640 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.089000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -2.640000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE671:671. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39267E+00 :EFG001: EFG = 1.00957 *10**21 V / m**2 V20 TOT/SRF= 0.87431 -0.02277 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50478 0.00000 0.00000 -0.50478 0.00000 0.00000 0.00000 -0.50478 0.00000 0.00000 -0.50478 0.00000 0.00000 0.00000 1.00957 0.00000 0.00000 1.00957 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17760E+00 :EFG002: EFG = -4.39892 *10**21 V / m**2 V20 TOT/SRF= -3.80958 -0.01417 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19946 0.00000 0.00000 2.19946 0.00000 0.00000 0.00000 2.19946 0.00000 0.00000 2.19946 0.00000 0.00000 0.00000 -4.39892 0.00000 0.00000 -4.39892 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10532E+00 :EFG003: EFG = -0.04628 *10**21 V / m**2 V20 TOT/SRF= -0.04008 -0.01087 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02314 0.00000 0.00000 0.02314 0.00000 0.00000 0.00000 0.02314 0.00000 0.00000 0.02314 0.00000 0.00000 0.00000 -0.04628 0.00000 0.00000 -0.04628 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51428E+00 :EFG004: EFG = 1.30630 *10**21 V / m**2 V20 TOT/SRF= 1.13129 -0.01524 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65315 0.00000 0.00000 -0.65315 0.00000 0.00000 0.00000 -0.65315 0.00000 0.00000 -0.65315 0.00000 0.00000 0.00000 1.30630 0.00000 0.00000 1.30630 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 793.030 0.000 0.000 793.030 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 98.942 0.000 0.000 -98.942 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4155711E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4155711E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3900399E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3900399E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312737E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312737E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104968E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104968E-01 :DEN : DENSITY INTEGRALS = -7306.512901 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51828 0.20489 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28706 -0.51828 -0.76878 v5,v5c,v5x -0.51995 0.20489 -0.72484 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14896 0.74867 -0.59971 v5,v5c,v5x 0.14896 0.74867 -0.59971 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4910418 -3.4910418 -3.4846529 -3.4846529 -3.4817419 :EIG00006: -3.4803298 -2.5414144 -2.5386687 -2.1099392 -2.1097755 :EIG00011: -2.1089734 -2.1089729 -2.1086095 -2.1086095 -2.1085312 :EIG00016: -2.1085312 -2.1071428 -2.1071290 -1.3820778 -1.3257003 :EIG00021: -1.1457913 -1.1457913 -1.1417752 -1.1414796 -1.1414796 :EIG00026: -1.1167046 -0.4272485 -0.3423401 -0.0394371 -0.0394371 :EIG00031: -0.0338813 0.0031774 0.0697459 0.0697459 0.1104159 :EIG00036: 0.1568506 0.1956667 0.1956667 0.2383262 0.2827785 :EIG00041: 0.2827785 0.3501048 0.3760626 0.3985738 0.4222571 :EIG00046: 0.4222571 0.4445560 0.4999085 0.6152479 0.6152479 :EIG00051: 0.6699624 0.6775811 0.7193406 0.7197916 0.7793333 :EIG00056: 0.7976027 0.8167672 0.8668607 0.8668607 0.8748300 :EIG00061: 0.8778706 0.8778706 0.9235579 0.9292201 1.0158346 :EIG00066: 1.0246437 1.0246437 1.1679636 1.2417563 1.2549880 :EIG00071: 1.2549880 1.2789003 1.4460911 1.4484753 1.4513552 :EIG00076: 1.4513552 1.4624293 1.4624293 1.5029013 1.5633615 :EIG00081: 1.6046058 1.6794596 1.7255149 1.7284535 1.7284535 :EIG00086: 1.7944935 1.8118120 1.8118120 1.8269432 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181139 0.227146 2.00000000 :BAN00039: 39 0.206312 0.284207 2.00000000 :BAN00040: 40 0.227531 0.285004 2.00000000 :BAN00041: 41 0.262417 0.316912 2.00000000 :BAN00042: 42 0.284493 0.352674 2.00000000 :BAN00043: 43 0.288292 0.387729 2.00000000 :BAN00044: 44 0.291095 0.398581 2.00000000 :BAN00045: 45 0.347438 0.422743 1.91142649 :BAN00046: 46 0.347438 0.422743 1.87358061 :BAN00047: 47 0.377328 0.508864 0.11847656 :BAN00048: 48 0.377527 0.523241 0.09651634 :BAN00049: 49 0.469145 0.615248 0.00000000 :BAN00050: 50 0.469145 0.615248 0.00000000 :BAN00051: 51 0.658927 0.741071 0.00000000 :BAN00052: 52 0.675921 0.760189 0.00000000 :BAN00053: 53 0.716616 0.785613 0.00000000 Energy to separate low and high energystates: -0.11230 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89896 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49453 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.060744 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4421 6.1901 0.0280 2.1279 4.3142 0.0000 1.3093 1.2570 1.1942 2.4296 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4464 0.0732 -0.3786 0.0061 -0.6138 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1668 0.3790 0.1995 6.1169 0.3305 0.0219 0.2468 :VZZ001: EFG INSIDE SPHERE 1 = 1.000073 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788327 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591110.0138 0.0104 0.5471 1.0440 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0839 -0.3475 0.0107 -0.5228 9.9573 -2.1086 0.0003 -2.3615 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1773 1.5804 0.2035 0.0565 0.3122 0.0101 0.3284 :VZZ002: EFG INSIDE SPHERE 2 = -4.382130 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892754 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1837 0.0098 1.9025 3.8054 0.0000 0.0234 0.0320 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1425 0.0056 -0.9327 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0961 0.0965 0.0797 0.1781 0.1354 0.0089 0.0649 :VZZ003: EFG INSIDE SPHERE 3 = -0.032898 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346747 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3414 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1422 5.3196 0.0073 0.0096 0.1436 0.0019 0.1039 :VZZ004: EFG INSIDE SPHERE 4 = 1.324434 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.926407257 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3766762771 = 26.1868749261 sum_i Sigma_oo(i)*n(i)/2= 82.000537873 *n/2= 82.0015544842 :EORB -0.679844616622 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385524780 Ry :2S 001: 2S -59.310980905 Ry :2PP001: 2P* -51.013081670 Ry :2P 001: 2P -50.095668167 Ry :3S 001: 3S -5.979161979 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.655 0.000 0.000 -618.655 :1S 002: 1S -860.211953855 Ry :2S 002: 2S -108.345123094 Ry :2PP002: 2P* -96.701571796 Ry :2P 002: 2P -94.014301144 Ry :3S 002: 3S -13.102558511 Ry :3PP002: 3P* -9.191535544 Ry :3P 002: 3P -8.822499597 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 96.494 0.000 0.000 96.494 :1S 003: 1S -289.310785034 Ry :2S 003: 2S -29.514813154 Ry :2PP003: 2P* -23.843460357 Ry :2P 003: 2P -23.572424621 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777419219 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.975501 0.000000 14883.117068 14889.092569 :RTO002: 2 39.002076 0.000000 34991.543019 35030.545095 :RTO003: 3 61.133526 0.000000 6037.072275 6098.205800 :RTO004: 4 23.386875 0.000000 439.212994 462.599870 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8227845 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0598105 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7874677 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8927539 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467467 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8283485 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0583875 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878053 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929063 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467267 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011854 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003143 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001200 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000454 :DIS : CHARGE DISTANCE ( 0.0011854 for atom 1 spin 1) 0.0004163 :BIG check (qbig,qrms,qtot) 0.395D-03 0.436D-03 0.416D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95758 DISTAN 0.0001200 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0003342 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.584D+01 :INFO : Number of Memory Steps 8 Skipping 188 :INFO : Reduction 0.9581 Expected 0.1378 Next 0.0900 All 0.9619 :INFO : Bounds 0.861D-01 0.200D+00 0.111D+01 0.861D-01 :DIRM : MEMORY 8/8 RESCALE 5.835 RED 0.958 PRED 0.138 NEXT 0.090 :INFO : DMIXM and Projections 0.861D-01 0.900D-01 :DIRP : |BROYD|= 0.435D-03 |PRATT|= 0.222D-03 ANGLE= 82.4 DEGREES :DIRB : |BROYD|= 0.845D-03 |PRATT|= 0.123D-02 ANGLE= 78.9 DEGREES MSEC1 MIXING SCHEME WITH 0.086 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8283456 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0583851 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877922 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929042 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467456 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.910181 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.375 0.000 0.000 174.375 partial forces :FOR003: 3.ATOM 2.448 0.000 0.000 -2.448 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.375 partial forces :FCA003: 3.ATOM 0.000 0.000 -2.448 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.375000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -2.448000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE672:672. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39265E+00 :EFG001: EFG = 0.99983 *10**21 V / m**2 V20 TOT/SRF= 0.86588 -0.02275 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49992 0.00000 0.00000 -0.49992 0.00000 0.00000 0.00000 -0.49992 0.00000 0.00000 -0.49992 0.00000 0.00000 0.00000 0.99983 0.00000 0.00000 0.99983 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17758E+00 :EFG002: EFG = -4.39328 *10**21 V / m**2 V20 TOT/SRF= -3.80469 -0.01416 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19664 0.00000 0.00000 2.19664 0.00000 0.00000 0.00000 2.19664 0.00000 0.00000 2.19664 0.00000 0.00000 0.00000 -4.39328 0.00000 0.00000 -4.39328 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10533E+00 :EFG003: EFG = -0.04559 *10**21 V / m**2 V20 TOT/SRF= -0.03949 -0.01086 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02280 0.00000 0.00000 0.02280 0.00000 0.00000 0.00000 0.02280 0.00000 0.00000 0.02280 0.00000 0.00000 0.00000 -0.04559 0.00000 0.00000 -0.04559 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51431E+00 :EFG004: EFG = 1.30556 *10**21 V / m**2 V20 TOT/SRF= 1.13065 -0.01522 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65278 0.00000 0.00000 -0.65278 0.00000 0.00000 0.00000 -0.65278 0.00000 0.00000 -0.65278 0.00000 0.00000 0.00000 1.30556 0.00000 0.00000 1.30556 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 793.300 0.000 0.000 793.300 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 99.236 0.000 0.000 -99.236 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4155606E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4155606E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901819E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901819E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312739E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312739E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104937E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104937E-01 :DEN : DENSITY INTEGRALS = -7306.511592 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51829 0.20492 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28708 -0.51829 -0.76879 v5,v5c,v5x -0.51992 0.20492 -0.72484 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14895 0.74867 -0.59971 v5,v5c,v5x 0.14895 0.74867 -0.59971 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4910540 -3.4910540 -3.4846650 -3.4846650 -3.4817489 :EIG00006: -3.4803368 -2.5414018 -2.5386562 -2.1099731 -2.1098094 :EIG00011: -2.1090071 -2.1090067 -2.1086449 -2.1086449 -2.1085666 :EIG00016: -2.1085666 -2.1071788 -2.1071650 -1.3820528 -1.3256736 :EIG00021: -1.1457784 -1.1457784 -1.1417637 -1.1414668 -1.1414668 :EIG00026: -1.1166916 -0.4272679 -0.3423563 -0.0394119 -0.0394119 :EIG00031: -0.0338613 0.0032016 0.0697717 0.0697717 0.1104032 :EIG00036: 0.1568361 0.1956514 0.1956514 0.2383091 0.2827624 :EIG00041: 0.2827624 0.3500918 0.3760532 0.3985584 0.4222433 :EIG00046: 0.4222433 0.4445415 0.4999039 0.6152388 0.6152388 :EIG00051: 0.6699558 0.6775829 0.7193302 0.7197905 0.7793457 :EIG00056: 0.7976107 0.8167782 0.8668651 0.8668651 0.8748326 :EIG00061: 0.8778769 0.8778769 0.9235662 0.9292118 1.0158323 :EIG00066: 1.0246377 1.0246377 1.1679595 1.2417452 1.2549853 :EIG00071: 1.2549853 1.2789136 1.4460773 1.4484608 1.4513465 :EIG00076: 1.4513465 1.4624322 1.4624322 1.5028963 1.5633536 :EIG00081: 1.6046072 1.6794561 1.7255099 1.7284493 1.7284493 :EIG00086: 1.7945126 1.8118068 1.8118068 1.8269375 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181121 0.227132 2.00000000 :BAN00039: 39 0.206296 0.284196 2.00000000 :BAN00040: 40 0.227515 0.284994 2.00000000 :BAN00041: 41 0.262401 0.316896 2.00000000 :BAN00042: 42 0.284476 0.352661 2.00000000 :BAN00043: 43 0.288278 0.387720 2.00000000 :BAN00044: 44 0.291080 0.398566 2.00000000 :BAN00045: 45 0.347426 0.422730 1.91142597 :BAN00046: 46 0.347426 0.422730 1.87358739 :BAN00047: 47 0.377316 0.508854 0.11847040 :BAN00048: 48 0.377514 0.523230 0.09651624 :BAN00049: 49 0.469132 0.615239 0.00000000 :BAN00050: 50 0.469132 0.615239 0.00000000 :BAN00051: 51 0.658928 0.741071 0.00000000 :BAN00052: 52 0.675922 0.760192 0.00000000 :BAN00053: 53 0.716605 0.785616 0.00000000 Energy to separate low and high energystates: -0.11227 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89895 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49452 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.060770 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4421 6.1901 0.0280 2.1279 4.3142 0.0000 1.3093 1.2571 1.1942 2.4296 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4464 0.0732 -0.3786 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1667 0.3790 0.1995 6.1169 0.3304 0.0219 0.2468 :VZZ001: EFG INSIDE SPHERE 1 = 1.001723 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788344 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591110.0138 0.0104 0.5471 1.0440 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0839 -0.3476 0.0107 -0.5228 9.9573 -2.1087 0.0003 -2.3615 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1772 1.5804 0.2035 0.0565 0.3122 0.0101 0.3284 :VZZ002: EFG INSIDE SPHERE 2 = -4.382448 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892743 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1837 0.0098 1.9025 3.8054 0.0000 0.0234 0.0320 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1425 0.0056 -0.9327 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0961 0.0965 0.0797 0.1781 0.1354 0.0089 0.0649 :VZZ003: EFG INSIDE SPHERE 3 = -0.032729 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346731 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3414 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1422 5.3196 0.0073 0.0096 0.1436 0.0019 0.1039 :VZZ004: EFG INSIDE SPHERE 4 = 1.324693 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.927050424 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3766762771 = 26.1868749261 sum_i Sigma_oo(i)*n(i)/2= 82.000537873 *n/2= 82.0015544842 :EORB -0.679844616622 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385478550 Ry :2S 001: 2S -59.310957745 Ry :2PP001: 2P* -51.013055282 Ry :2P 001: 2P -50.095642071 Ry :3S 001: 3S -5.979171533 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.782 0.000 0.000 -618.782 :1S 002: 1S -860.212015654 Ry :2S 002: 2S -108.345178637 Ry :2PP002: 2P* -96.701628591 Ry :2P 002: 2P -94.014357772 Ry :3S 002: 3S -13.102594714 Ry :3PP002: 3P* -9.191571572 Ry :3P 002: 3P -8.822535253 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 96.607 0.000 0.000 96.607 :1S 003: 1S -289.310756073 Ry :2S 003: 2S -29.514794302 Ry :2PP003: 2P* -23.843440403 Ry :2P 003: 2P -23.572404732 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777402182 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.975598 0.000000 14883.115838 14889.091436 :RTO002: 2 39.002403 0.000000 34991.543441 35030.545844 :RTO003: 3 61.133472 0.000000 6037.072182 6098.205654 :RTO004: 4 23.386863 0.000000 439.213014 462.599877 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8227521 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0598366 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7874840 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8927432 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467312 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8283456 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0583851 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877922 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929042 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467456 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011882 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002929 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001244 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000230 :DIS : CHARGE DISTANCE ( 0.0011882 for atom 1 spin 1) 0.0004071 :BIG check (qbig,qrms,qtot) 0.396D-03 0.435D-03 0.407D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95747 DISTAN 0.0001180 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0003280 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.583D+01 :INFO : Number of Memory Steps 8 Skipping 189 :INFO : Reduction 0.9820 Expected 0.0900 Next 0.0420 All 0.9813 :INFO : Bounds 0.878D-01 0.200D+00 0.238D+01 0.878D-01 :DIRM : MEMORY 8/8 RESCALE 5.827 RED 0.982 PRED 0.090 NEXT 0.042 :INFO : DMIXM and Projections 0.878D-01 0.420D-01 :DIRP : |BROYD|= 0.428D-03 |PRATT|= 0.222D-03 ANGLE= 68.1 DEGREES :DIRB : |BROYD|= 0.626D-03 |PRATT|= 0.123D-02 ANGLE= 84.8 DEGREES MSEC1 MIXING SCHEME WITH 0.088 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8283184 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0583980 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877848 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929040 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467540 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.910187 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.518 0.000 0.000 174.518 partial forces :FOR003: 3.ATOM 2.629 0.000 0.000 -2.629 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.518 partial forces :FCA003: 3.ATOM 0.000 0.000 -2.629 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.518000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -2.629000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE673:673. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39265E+00 :EFG001: EFG = 0.99860 *10**21 V / m**2 V20 TOT/SRF= 0.86481 -0.02273 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49930 0.00000 0.00000 -0.49930 0.00000 0.00000 0.00000 -0.49930 0.00000 0.00000 -0.49930 0.00000 0.00000 0.00000 0.99860 0.00000 0.00000 0.99860 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17757E+00 :EFG002: EFG = -4.39145 *10**21 V / m**2 V20 TOT/SRF= -3.80311 -0.01415 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19573 0.00000 0.00000 2.19573 0.00000 0.00000 0.00000 2.19573 0.00000 0.00000 2.19573 0.00000 0.00000 0.00000 -4.39145 0.00000 0.00000 -4.39145 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10533E+00 :EFG003: EFG = -0.04540 *10**21 V / m**2 V20 TOT/SRF= -0.03932 -0.01085 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02270 0.00000 0.00000 0.02270 0.00000 0.00000 0.00000 0.02270 0.00000 0.00000 0.02270 0.00000 0.00000 0.00000 -0.04540 0.00000 0.00000 -0.04540 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51432E+00 :EFG004: EFG = 1.30530 *10**21 V / m**2 V20 TOT/SRF= 1.13042 -0.01520 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65265 0.00000 0.00000 -0.65265 0.00000 0.00000 0.00000 -0.65265 0.00000 0.00000 -0.65265 0.00000 0.00000 0.00000 1.30530 0.00000 0.00000 1.30530 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 792.836 0.000 0.000 792.836 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.365 0.000 0.000 -100.365 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4155160E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4155160E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901919E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901919E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312614E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312614E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104971E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104971E-01 :DEN : DENSITY INTEGRALS = -7306.510850 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51829 0.20495 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28707 -0.51829 -0.76879 v5,v5c,v5x -0.51989 0.20495 -0.72484 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14895 0.74867 -0.59972 v5,v5c,v5x 0.14895 0.74867 -0.59972 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4910559 -3.4910559 -3.4846669 -3.4846669 -3.4817547 :EIG00006: -3.4803426 -2.5414042 -2.5386588 -2.1099866 -2.1098229 :EIG00011: -2.1090206 -2.1090202 -2.1086587 -2.1086587 -2.1085803 :EIG00016: -2.1085803 -2.1071928 -2.1071790 -1.3820422 -1.3256608 :EIG00021: -1.1457804 -1.1457804 -1.1417664 -1.1414689 -1.1414689 :EIG00026: -1.1166921 -0.4272740 -0.3423638 -0.0393999 -0.0393999 :EIG00031: -0.0338523 0.0032119 0.0697843 0.0697843 0.1103970 :EIG00036: 0.1568331 0.1956465 0.1956465 0.2383083 0.2827573 :EIG00041: 0.2827573 0.3500862 0.3760472 0.3985568 0.4222382 :EIG00046: 0.4222382 0.4445408 0.4998991 0.6152318 0.6152318 :EIG00051: 0.6699511 0.6775778 0.7193254 0.7197843 0.7793442 :EIG00056: 0.7976078 0.8167751 0.8668629 0.8668629 0.8748272 :EIG00061: 0.8778735 0.8778735 0.9235694 0.9292083 1.0158282 :EIG00066: 1.0246326 1.0246326 1.1679571 1.2417375 1.2549817 :EIG00071: 1.2549817 1.2789154 1.4460712 1.4484536 1.4513424 :EIG00076: 1.4513424 1.4624312 1.4624312 1.5028913 1.5633516 :EIG00081: 1.6046100 1.6794513 1.7255060 1.7284432 1.7284432 :EIG00086: 1.7945207 1.8118026 1.8118026 1.8269290 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181116 0.227125 2.00000000 :BAN00039: 39 0.206291 0.284190 2.00000000 :BAN00040: 40 0.227511 0.284989 2.00000000 :BAN00041: 41 0.262397 0.316894 2.00000000 :BAN00042: 42 0.284473 0.352656 2.00000000 :BAN00043: 43 0.288274 0.387714 2.00000000 :BAN00044: 44 0.291075 0.398564 2.00000000 :BAN00045: 45 0.347421 0.422725 1.91142870 :BAN00046: 46 0.347421 0.422725 1.87358088 :BAN00047: 47 0.377312 0.508848 0.11847380 :BAN00048: 48 0.377510 0.523225 0.09651662 :BAN00049: 49 0.469129 0.615232 0.00000000 :BAN00050: 50 0.469129 0.615232 0.00000000 :BAN00051: 51 0.658922 0.741066 0.00000000 :BAN00052: 52 0.675917 0.760188 0.00000000 :BAN00053: 53 0.716598 0.785614 0.00000000 Energy to separate low and high energystates: -0.11226 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89894 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49452 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.060744 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4421 6.1901 0.0280 2.1279 4.3142 0.0000 1.3093 1.2570 1.1942 2.4296 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4464 0.0732 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1667 0.3790 0.1995 6.1169 0.3304 0.0219 0.2468 :VZZ001: EFG INSIDE SPHERE 1 = 1.000674 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788357 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591110.0138 0.0104 0.5471 1.0440 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0839 -0.3476 0.0107 -0.5228 9.9573 -2.1087 0.0003 -2.3615 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1772 1.5804 0.2035 0.0565 0.3122 0.0101 0.3284 :VZZ002: EFG INSIDE SPHERE 2 = -4.382897 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892746 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1837 0.0098 1.9025 3.8054 0.0000 0.0234 0.0320 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1425 0.0056 -0.9327 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0961 0.0965 0.0797 0.1781 0.1354 0.0089 0.0649 :VZZ003: EFG INSIDE SPHERE 3 = -0.032824 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346722 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3414 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1422 5.3196 0.0073 0.0096 0.1436 0.0019 0.1039 :VZZ004: EFG INSIDE SPHERE 4 = 1.324918 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.927345556 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3766762771 = 26.1868749261 sum_i Sigma_oo(i)*n(i)/2= 82.000537873 *n/2= 82.0015544842 :EORB -0.679844616622 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385459730 Ry :2S 001: 2S -59.310951046 Ry :2PP001: 2P* -51.013046954 Ry :2P 001: 2P -50.095633888 Ry :3S 001: 3S -5.979174899 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.527 0.000 0.000 -618.527 :1S 002: 1S -860.212039102 Ry :2S 002: 2S -108.345199417 Ry :2PP002: 2P* -96.701649892 Ry :2P 002: 2P -94.014379006 Ry :3S 002: 3S -13.102608731 Ry :3PP002: 3P* -9.191585574 Ry :3P 002: 3P -8.822549150 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.355 0.000 0.000 97.355 :1S 003: 1S -289.310754053 Ry :2S 003: 2S -29.514795271 Ry :2PP003: 2P* -23.843441077 Ry :2P 003: 2P -23.572405424 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777394017 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.975566 0.000000 14883.115831 14889.091397 :RTO002: 2 39.002496 0.000000 34991.543344 35030.545840 :RTO003: 3 61.133493 0.000000 6037.072167 6098.205659 :RTO004: 4 23.386858 0.000000 439.213028 462.599885 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8227913 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0598102 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7874973 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8927462 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467216 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8283184 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0583980 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877848 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929040 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467540 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011825 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002748 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001216 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000267 :DIS : CHARGE DISTANCE ( 0.0011825 for atom 1 spin 1) 0.0004014 :BIG check (qbig,qrms,qtot) 0.394D-03 0.431D-03 0.401D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95721 DISTAN 0.0001113 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0003239 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.581D+01 :INFO : Number of Memory Steps 8 Skipping 190 :INFO : Reduction 0.9658 Expected 0.0420 Next 0.3982 All 0.9861 :INFO : Bounds 0.890D-01 0.200D+00 0.251D+00 0.890D-01 :DIRM : MEMORY 8/8 RESCALE 5.812 RED 0.966 PRED 0.042 NEXT 0.398 :INFO : DMIXM and Projections 0.890D-01 0.398D+00 :DIRP : |BROYD|= 0.191D-02 |PRATT|= 0.212D-03 ANGLE= 49.3 DEGREES :DIRB : |BROYD|= 0.501D-02 |PRATT|= 0.123D-02 ANGLE= 58.0 DEGREES MSEC1 MIXING SCHEME WITH 0.089 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8281383 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0585180 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878029 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928873 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467227 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.910179 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.309 0.000 0.000 174.309 partial forces :FOR003: 3.ATOM 3.010 0.000 0.000 -3.010 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.309 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.010 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.309000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.010000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE674:674. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39275E+00 :EFG001: EFG = 1.01420 *10**21 V / m**2 V20 TOT/SRF= 0.87832 -0.02290 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50710 0.00000 0.00000 -0.50710 0.00000 0.00000 0.00000 -0.50710 0.00000 0.00000 -0.50710 0.00000 0.00000 0.00000 1.01420 0.00000 0.00000 1.01420 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17762E+00 :EFG002: EFG = -4.41307 *10**21 V / m**2 V20 TOT/SRF= -3.82183 -0.01417 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20653 0.00000 0.00000 2.20653 0.00000 0.00000 0.00000 2.20653 0.00000 0.00000 2.20653 0.00000 0.00000 0.00000 -4.41307 0.00000 0.00000 -4.41307 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10527E+00 :EFG003: EFG = -0.04806 *10**21 V / m**2 V20 TOT/SRF= -0.04162 -0.01092 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02403 0.00000 0.00000 0.02403 0.00000 0.00000 0.00000 0.02403 0.00000 0.00000 0.02403 0.00000 0.00000 0.00000 -0.04806 0.00000 0.00000 -0.04806 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51424E+00 :EFG004: EFG = 1.30652 *10**21 V / m**2 V20 TOT/SRF= 1.13148 -0.01522 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65326 0.00000 0.00000 -0.65326 0.00000 0.00000 0.00000 -0.65326 0.00000 0.00000 -0.65326 0.00000 0.00000 0.00000 1.30652 0.00000 0.00000 1.30652 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 791.377 0.000 0.000 791.377 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 99.864 0.000 0.000 -99.864 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4155691E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4155691E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3895427E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3895427E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312551E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312551E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105024E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105024E-01 :DEN : DENSITY INTEGRALS = -7306.525092 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51823 0.20484 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28699 -0.51823 -0.76876 v5,v5c,v5x -0.52000 0.20484 -0.72484 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14895 0.74864 -0.59969 v5,v5c,v5x 0.14895 0.74864 -0.59969 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4908619 -3.4908619 -3.4844721 -3.4844721 -3.4815152 :EIG00006: -3.4801029 -2.5414788 -2.5387332 -2.1099047 -2.1097410 :EIG00011: -2.1089400 -2.1089395 -2.1085719 -2.1085719 -2.1084935 :EIG00016: -2.1084935 -2.1071033 -2.1070895 -1.3821161 -1.3257353 :EIG00021: -1.1458554 -1.1458554 -1.1418346 -1.1415440 -1.1415440 :EIG00026: -1.1167610 -0.4272082 -0.3423116 -0.0394739 -0.0394739 :EIG00031: -0.0339103 0.0031404 0.0697116 0.0697116 0.1104630 :EIG00036: 0.1569218 0.1957828 0.1957828 0.2384642 0.2828694 :EIG00041: 0.2828694 0.3502734 0.3761890 0.3987233 0.4223839 :EIG00046: 0.4223839 0.4447211 0.4999219 0.6153207 0.6153207 :EIG00051: 0.6699660 0.6775763 0.7193974 0.7197794 0.7792766 :EIG00056: 0.7975620 0.8167095 0.8668310 0.8668310 0.8748040 :EIG00061: 0.8778321 0.8778321 0.9235473 0.9292641 1.0158378 :EIG00066: 1.0246481 1.0246481 1.1679723 1.2417745 1.2549866 :EIG00071: 1.2549866 1.2788599 1.4461451 1.4485022 1.4513870 :EIG00076: 1.4513870 1.4624234 1.4624234 1.5029013 1.5633869 :EIG00081: 1.6046021 1.6794599 1.7255153 1.7284548 1.7284548 :EIG00086: 1.7944524 1.8118159 1.8118159 1.8269535 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181202 0.227196 2.00000000 :BAN00039: 39 0.206417 0.284325 2.00000000 :BAN00040: 40 0.227642 0.285080 2.00000000 :BAN00041: 41 0.262507 0.317063 2.00000000 :BAN00042: 42 0.284620 0.352847 2.00000000 :BAN00043: 43 0.288442 0.387846 2.00000000 :BAN00044: 44 0.291121 0.398730 2.00000000 :BAN00045: 45 0.347597 0.422870 1.91141723 :BAN00046: 46 0.347597 0.422870 1.87344954 :BAN00047: 47 0.377509 0.508950 0.11848212 :BAN00048: 48 0.377708 0.523320 0.09665111 :BAN00049: 49 0.469301 0.615321 0.00000000 :BAN00050: 50 0.469301 0.615321 0.00000000 :BAN00051: 51 0.658903 0.741082 0.00000000 :BAN00052: 52 0.675914 0.760169 0.00000000 :BAN00053: 53 0.716633 0.785599 0.00000000 Energy to separate low and high energystates: -0.11233 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89909 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49467 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059609 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4421 6.1889 0.0280 2.1279 4.3142 0.0000 1.3090 1.2570 1.1942 2.4288 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3909 6.0631 -3.4462 0.0731 -0.3786 0.0061 -0.6138 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1668 0.3790 0.1996 6.1158 0.3306 0.0219 0.2469 :VZZ001: EFG INSIDE SPHERE 1 = 1.017082 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788600 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591410.0138 0.0104 0.5472 1.0442 0.0000 2.0030 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0840 -0.3475 0.0107 -0.5229 9.9573 -2.1086 0.0003 -2.3619 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1773 1.5807 0.2036 0.0565 0.3124 0.0101 0.3286 :VZZ002: EFG INSIDE SPHERE 2 = -4.387415 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892877 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0235 0.0321 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5352 5.6114 -1.1425 0.0056 -0.9326 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0798 0.1782 0.1355 0.0089 0.0649 :VZZ003: EFG INSIDE SPHERE 3 = -0.033658 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346768 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3414 0.0406 -1.1519 0.0117 -1.2818 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1423 5.3196 0.0073 0.0096 0.1437 0.0019 0.1040 :VZZ004: EFG INSIDE SPHERE 4 = 1.323697 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.922134775 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3766762771 = 26.1868749261 sum_i Sigma_oo(i)*n(i)/2= 82.000537873 *n/2= 82.0015544842 :EORB -0.679844616622 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385095497 Ry :2S 001: 2S -59.310642227 Ry :2PP001: 2P* -51.012730504 Ry :2P 001: 2P -50.095318126 Ry :3S 001: 3S -5.978960553 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 617.795 0.000 0.000 -617.795 :1S 002: 1S -860.211893749 Ry :2S 002: 2S -108.345067778 Ry :2PP002: 2P* -96.701515439 Ry :2P 002: 2P -94.014244927 Ry :3S 002: 3S -13.102521091 Ry :3PP002: 3P* -9.191498268 Ry :3P 002: 3P -8.822462676 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.221 0.000 0.000 97.221 :1S 003: 1S -289.310872555 Ry :2S 003: 2S -29.514890308 Ry :2PP003: 2P* -23.843538747 Ry :2P 003: 2P -23.572502936 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777426994 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.975181 0.000000 14883.114769 14889.089950 :RTO002: 2 39.001746 0.000000 34991.542144 35030.543890 :RTO003: 3 61.133961 0.000000 6037.072373 6098.206334 :RTO004: 4 23.386846 0.000000 439.212963 462.599809 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8242214 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0586751 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877406 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928765 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467680 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8281383 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0585180 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878029 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928873 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467227 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004031 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000968 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000316 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000999 :DIS : CHARGE DISTANCE ( 0.0004031 for atom 1 spin 1) 0.0001579 :BIG check (qbig,qrms,qtot) 0.134D-03 0.151D-03 0.158D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95741 DISTAN 0.0000591 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0001103 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.561D+01 :INFO : Number of Memory Steps 8 Skipping 191 :INFO : Reduction 0.4459 Expected 0.3982 Next 0.8465 All 0.3473 :INFO : Bounds 0.178D+00 0.200D+00 0.118D+00 0.118D+00 :DIRM : MEMORY 8/8 RESCALE 5.611 RED 0.446 PRED 0.398 NEXT 0.846 :INFO : DMIXM and Projections 0.118D+00 0.846D+00 :DIRP : |BROYD|= 0.517D-03 |PRATT|= 0.144D-03 ANGLE= 52.3 DEGREES :DIRB : |BROYD|= 0.153D-02 |PRATT|= 0.565D-03 ANGLE= 37.2 DEGREES MSEC1 MIXING SCHEME WITH 0.118 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8280714 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0585572 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877799 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928813 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467459 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.909916 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 173.582 0.000 0.000 173.582 partial forces :FOR003: 3.ATOM 2.643 0.000 0.000 -2.643 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 173.582 partial forces :FCA003: 3.ATOM 0.000 0.000 -2.643 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 173.582000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -2.643000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE675:675. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39275E+00 :EFG001: EFG = 1.00708 *10**21 V / m**2 V20 TOT/SRF= 0.87215 -0.02286 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50354 0.00000 0.00000 -0.50354 0.00000 0.00000 0.00000 -0.50354 0.00000 0.00000 -0.50354 0.00000 0.00000 0.00000 1.00708 0.00000 0.00000 1.00708 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17761E+00 :EFG002: EFG = -4.41077 *10**21 V / m**2 V20 TOT/SRF= -3.81983 -0.01417 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20538 0.00000 0.00000 2.20538 0.00000 0.00000 0.00000 2.20538 0.00000 0.00000 2.20538 0.00000 0.00000 0.00000 -4.41077 0.00000 0.00000 -4.41077 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10527E+00 :EFG003: EFG = -0.04758 *10**21 V / m**2 V20 TOT/SRF= -0.04121 -0.01091 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02379 0.00000 0.00000 0.02379 0.00000 0.00000 0.00000 0.02379 0.00000 0.00000 0.02379 0.00000 0.00000 0.00000 -0.04758 0.00000 0.00000 -0.04758 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51425E+00 :EFG004: EFG = 1.30588 *10**21 V / m**2 V20 TOT/SRF= 1.13092 -0.01521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65294 0.00000 0.00000 -0.65294 0.00000 0.00000 0.00000 -0.65294 0.00000 0.00000 -0.65294 0.00000 0.00000 0.00000 1.30588 0.00000 0.00000 1.30588 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 791.124 0.000 0.000 791.124 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.319 0.000 0.000 -100.319 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4155807E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4155807E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3896415E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3896415E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312517E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312517E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104972E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104972E-01 :DEN : DENSITY INTEGRALS = -7306.520945 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51821 0.20487 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28698 -0.51821 -0.76876 v5,v5c,v5x -0.51996 0.20487 -0.72483 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14895 0.74864 -0.59969 v5,v5c,v5x 0.14895 0.74864 -0.59969 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4908814 -3.4908814 -3.4844918 -3.4844918 -3.4815283 :EIG00006: -3.4801160 -2.5414798 -2.5387343 -2.1099324 -2.1097687 :EIG00011: -2.1089675 -2.1089670 -2.1085999 -2.1085999 -2.1085216 :EIG00016: -2.1085216 -2.1071318 -2.1071180 -1.3820973 -1.3257137 :EIG00021: -1.1458560 -1.1458560 -1.1418361 -1.1415447 -1.1415447 :EIG00026: -1.1167600 -0.4272176 -0.3423235 -0.0394549 -0.0394549 :EIG00031: -0.0338951 0.0031584 0.0697322 0.0697322 0.1104569 :EIG00036: 0.1569151 0.1957746 0.1957746 0.2384547 0.2828607 :EIG00041: 0.2828607 0.3502635 0.3761796 0.3987087 0.4223742 :EIG00046: 0.4223742 0.4447056 0.4999166 0.6153079 0.6153079 :EIG00051: 0.6699611 0.6775707 0.7193850 0.7197735 0.7792763 :EIG00056: 0.7975599 0.8167078 0.8668293 0.8668293 0.8748002 :EIG00061: 0.8778292 0.8778292 0.9235505 0.9292629 1.0158353 :EIG00066: 1.0246445 1.0246445 1.1679667 1.2417646 1.2549844 :EIG00071: 1.2549844 1.2788640 1.4461329 1.4484927 1.4513833 :EIG00076: 1.4513833 1.4624232 1.4624232 1.5028954 1.5633824 :EIG00081: 1.6046034 1.6794545 1.7255133 1.7284493 1.7284493 :EIG00086: 1.7944616 1.8118115 1.8118115 1.8269506 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181194 0.227186 2.00000000 :BAN00039: 39 0.206408 0.284317 2.00000000 :BAN00040: 40 0.227634 0.285071 2.00000000 :BAN00041: 41 0.262498 0.317053 2.00000000 :BAN00042: 42 0.284612 0.352837 2.00000000 :BAN00043: 43 0.288433 0.387837 2.00000000 :BAN00044: 44 0.291114 0.398716 2.00000000 :BAN00045: 45 0.347587 0.422860 1.91141106 :BAN00046: 46 0.347587 0.422860 1.87345033 :BAN00047: 47 0.377499 0.508939 0.11848570 :BAN00048: 48 0.377698 0.523309 0.09665291 :BAN00049: 49 0.469288 0.615308 0.00000000 :BAN00050: 50 0.469288 0.615308 0.00000000 :BAN00051: 51 0.658897 0.741075 0.00000000 :BAN00052: 52 0.675908 0.760165 0.00000000 :BAN00053: 53 0.716624 0.785597 0.00000000 Energy to separate low and high energystates: -0.11231 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89908 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49487 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.058892 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4422 6.1881 0.0280 2.1279 4.3142 0.0000 1.3080 1.2575 1.1931 2.4296 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3909 6.0631 -3.4462 0.0731 -0.3786 0.0061 -0.6138 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1668 0.3791 0.1998 6.1150 0.3307 0.0219 0.2469 :VZZ001: EFG INSIDE SPHERE 1 = 1.009618 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788865 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591610.0138 0.0104 0.5472 1.0444 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0840 -0.3475 0.0107 -0.5229 9.9573 -2.1086 0.0003 -2.3620 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1773 1.5809 0.2036 0.0565 0.3124 0.0101 0.3286 :VZZ002: EFG INSIDE SPHERE 2 = -4.375844 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892981 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1839 0.0098 1.9025 3.8054 0.0000 0.0235 0.0321 0.0358 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5352 5.6114 -1.1425 0.0056 -0.9326 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0961 0.0965 0.0798 0.1783 0.1357 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.031753 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346762 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3414 0.0406 -1.1520 0.0117 -1.2818 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1426 5.3196 0.0073 0.0096 0.1439 0.0019 0.1042 :VZZ004: EFG INSIDE SPHERE 4 = 1.324145 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.921706391 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.338372902 = 26.1816535677 sum_i Sigma_oo(i)*n(i)/2= 81.9678732385 *n/2= 81.9969281133 :EORB -0.684795045366 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385253615 Ry :2S 001: 2S -59.310737999 Ry :2PP001: 2P* -51.012834686 Ry :2P 001: 2P -50.095421552 Ry :3S 001: 3S -5.978979656 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 617.587 0.000 0.000 -617.587 :1S 002: 1S -860.211938992 Ry :2S 002: 2S -108.345108930 Ry :2PP002: 2P* -96.701557413 Ry :2P 002: 2P -94.014286792 Ry :3S 002: 3S -13.102549838 Ry :3PP002: 3P* -9.191526932 Ry :3P 002: 3P -8.822491109 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.443 0.000 0.000 97.443 :1S 003: 1S -289.310859032 Ry :2S 003: 2S -29.514885556 Ry :2PP003: 2P* -23.843533027 Ry :2P 003: 2P -23.572497274 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777406176 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.975587 0.000000 14883.116257 14889.091844 :RTO002: 2 39.001910 0.000000 34991.542286 35030.544196 :RTO003: 3 61.134060 0.000000 6037.072288 6098.206348 :RTO004: 4 23.386802 0.000000 439.212971 462.599773 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8249284 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0579588 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7880053 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929804 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467625 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8280714 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0585572 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877799 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928813 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467459 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004513 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002293 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000748 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000897 :DIS : CHARGE DISTANCE ( 0.0004513 for atom 1 spin 1) 0.0002113 :BIG check (qbig,qrms,qtot) 0.150D-03 0.184D-03 0.211D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95726 DISTAN 0.0001110 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0001506 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.529D+01 :INFO : Number of Memory Steps 8 Skipping 192 :INFO : Reduction 1.6424 Expected 0.8465 Next 0.5955 All 1.4004 :INFO : Bounds 0.844D-01 0.200D+00 0.168D+00 0.844D-01 :DIRM : MEMORY 8/8 RESCALE 5.291 RED 1.642 PRED 0.846 NEXT 0.596 :INFO : DMIXM and Projections 0.844D-01 0.596D+00 :DIRP : |BROYD|= 0.415D-03 |PRATT|= 0.183D-03 ANGLE= 50.8 DEGREES :DIRB : |BROYD|= 0.889D-03 |PRATT|= 0.563D-03 ANGLE= 60.9 DEGREES MSEC1 MIXING SCHEME WITH 0.084 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8281034 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0585341 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877820 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928848 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467474 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.913708 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 173.537 0.000 0.000 173.537 partial forces :FOR003: 3.ATOM 2.876 0.000 0.000 -2.876 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 173.537 partial forces :FCA003: 3.ATOM 0.000 0.000 -2.876 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 173.537000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -2.876000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE676:676. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39272E+00 :EFG001: EFG = 0.99872 *10**21 V / m**2 V20 TOT/SRF= 0.86492 -0.02288 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49936 0.00000 0.00000 -0.49936 0.00000 0.00000 0.00000 -0.49936 0.00000 0.00000 -0.49936 0.00000 0.00000 0.00000 0.99872 0.00000 0.00000 0.99872 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17760E+00 :EFG002: EFG = -4.40314 *10**21 V / m**2 V20 TOT/SRF= -3.81323 -0.01413 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20157 0.00000 0.00000 2.20157 0.00000 0.00000 0.00000 2.20157 0.00000 0.00000 2.20157 0.00000 0.00000 0.00000 -4.40314 0.00000 0.00000 -4.40314 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10528E+00 :EFG003: EFG = -0.04734 *10**21 V / m**2 V20 TOT/SRF= -0.04100 -0.01089 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02367 0.00000 0.00000 0.02367 0.00000 0.00000 0.00000 0.02367 0.00000 0.00000 0.02367 0.00000 0.00000 0.00000 -0.04734 0.00000 0.00000 -0.04734 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51425E+00 :EFG004: EFG = 1.30581 *10**21 V / m**2 V20 TOT/SRF= 1.13087 -0.01522 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65291 0.00000 0.00000 -0.65291 0.00000 0.00000 0.00000 -0.65291 0.00000 0.00000 -0.65291 0.00000 0.00000 0.00000 1.30581 0.00000 0.00000 1.30581 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 792.083 0.000 0.000 792.083 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 99.532 0.000 0.000 -99.532 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4156305E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4156305E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898360E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898360E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312537E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312537E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104976E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104976E-01 :DEN : DENSITY INTEGRALS = -7306.520276 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51825 0.20488 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28701 -0.51825 -0.76876 v5,v5c,v5x -0.51996 0.20488 -0.72483 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14895 0.74864 -0.59969 v5,v5c,v5x 0.14895 0.74864 -0.59969 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4909074 -3.4909074 -3.4845177 -3.4845177 -3.4815471 :EIG00006: -3.4801348 -2.5414664 -2.5387208 -2.1099391 -2.1097754 :EIG00011: -2.1089740 -2.1089736 -2.1086095 -2.1086095 -2.1085311 :EIG00016: -2.1085311 -2.1071424 -2.1071286 -1.3820919 -1.3257095 :EIG00021: -1.1458424 -1.1458424 -1.1418239 -1.1415310 -1.1415310 :EIG00026: -1.1167491 -0.4272303 -0.3423303 -0.0394507 -0.0394507 :EIG00031: -0.0338918 0.0031642 0.0697360 0.0697360 0.1104466 :EIG00036: 0.1568965 0.1957569 0.1957569 0.2384258 0.2828450 :EIG00041: 0.2828450 0.3502442 0.3761666 0.3986811 0.4223567 :EIG00046: 0.4223567 0.4446767 0.4999143 0.6153025 0.6153025 :EIG00051: 0.6699590 0.6775763 0.7193749 0.7197798 0.7792888 :EIG00056: 0.7975692 0.8167212 0.8668341 0.8668341 0.8748071 :EIG00061: 0.8778377 0.8778377 0.9235504 0.9292540 1.0158366 :EIG00066: 1.0246421 1.0246421 1.1679624 1.2417605 1.2549825 :EIG00071: 1.2549825 1.2788709 1.4461242 1.4484876 1.4513757 :EIG00076: 1.4513757 1.4624245 1.4624245 1.5028954 1.5633735 :EIG00081: 1.6045997 1.6794560 1.7255118 1.7284503 1.7284503 :EIG00086: 1.7944663 1.8118090 1.8118090 1.8269523 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181180 0.227177 2.00000000 :BAN00039: 39 0.206392 0.284301 2.00000000 :BAN00040: 40 0.227614 0.285062 2.00000000 :BAN00041: 41 0.262481 0.317027 2.00000000 :BAN00042: 42 0.284589 0.352816 2.00000000 :BAN00043: 43 0.288412 0.387825 2.00000000 :BAN00044: 44 0.291104 0.398688 2.00000000 :BAN00045: 45 0.347566 0.422843 1.91140695 :BAN00046: 46 0.347566 0.422843 1.87347727 :BAN00047: 47 0.377476 0.508928 0.11847435 :BAN00048: 48 0.377675 0.523297 0.09664329 :BAN00049: 49 0.469266 0.615302 0.00000000 :BAN00050: 50 0.469266 0.615302 0.00000000 :BAN00051: 51 0.658905 0.741077 0.00000000 :BAN00052: 52 0.675914 0.760170 0.00000000 :BAN00053: 53 0.716620 0.785600 0.00000000 Energy to separate low and high energystates: -0.11231 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89906 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059052 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4422 6.1883 0.0280 2.1279 4.3142 0.0000 1.3080 1.2575 1.1931 2.4296 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4462 0.0732 -0.3786 0.0061 -0.6138 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1668 0.3791 0.1998 6.1151 0.3306 0.0219 0.2469 :VZZ001: EFG INSIDE SPHERE 1 = 1.011426 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788828 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591610.0138 0.0104 0.5472 1.0444 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0840 -0.3475 0.0107 -0.5228 9.9573 -2.1086 0.0003 -2.3619 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1773 1.5809 0.2036 0.0565 0.3124 0.0101 0.3286 :VZZ002: EFG INSIDE SPHERE 2 = -4.375600 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892959 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0235 0.0321 0.0358 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5352 5.6114 -1.1425 0.0056 -0.9326 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0961 0.0965 0.0798 0.1782 0.1357 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.031535 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346761 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3414 0.0406 -1.1520 0.0117 -1.2818 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1426 5.3196 0.0073 0.0096 0.1439 0.0019 0.1041 :VZZ004: EFG INSIDE SPHERE 4 = 1.324135 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.922351345 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.338372902 = 26.1816535677 sum_i Sigma_oo(i)*n(i)/2= 81.9678732385 *n/2= 81.9969281133 :EORB -0.684795045366 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385232523 Ry :2S 001: 2S -59.310736419 Ry :2PP001: 2P* -51.012830371 Ry :2P 001: 2P -50.095417484 Ry :3S 001: 3S -5.979002674 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.146 0.000 0.000 -618.146 :1S 002: 1S -860.211954113 Ry :2S 002: 2S -108.345122608 Ry :2PP002: 2P* -96.701571394 Ry :2P 002: 2P -94.014300733 Ry :3S 002: 3S -13.102558651 Ry :3PP002: 3P* -9.191535712 Ry :3P 002: 3P -8.822499802 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 96.886 0.000 0.000 96.886 :1S 003: 1S -289.310841102 Ry :2S 003: 2S -29.514870853 Ry :2PP003: 2P* -23.843517991 Ry :2P 003: 2P -23.572482258 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777404870 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.975755 0.000000 14883.115625 14889.091380 :RTO002: 2 39.001991 0.000000 34991.542423 35030.544414 :RTO003: 3 61.133987 0.000000 6037.072276 6098.206263 :RTO004: 4 23.386801 0.000000 439.212975 462.599776 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8247291 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0581186 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879685 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929587 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467608 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8281034 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0585341 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877820 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928848 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467474 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003498 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001890 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000570 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000836 :DIS : CHARGE DISTANCE ( 0.0003498 for atom 1 spin 1) 0.0001699 :BIG check (qbig,qrms,qtot) 0.117D-03 0.145D-03 0.170D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95719 DISTAN 0.0000955 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0001289 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.501D+01 :INFO : Number of Memory Steps 8 Skipping 193 :INFO : Reduction 0.8581 Expected 0.5955 Next 0.7019 All 0.8564 :INFO : Bounds 0.985D-01 0.200D+00 0.142D+00 0.985D-01 :DIRM : MEMORY 8/8 RESCALE 5.007 RED 0.858 PRED 0.596 NEXT 0.702 :INFO : DMIXM and Projections 0.985D-01 0.702D+00 :DIRP : |BROYD|= 0.181D-03 |PRATT|= 0.174D-03 ANGLE= 91.2 DEGREES :DIRB : |BROYD|= 0.238D-03 |PRATT|= 0.560D-03 ANGLE= 95.8 DEGREES MSEC1 MIXING SCHEME WITH 0.099 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8281122 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0585298 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877803 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928832 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467506 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.913742 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 173.937 0.000 0.000 173.937 partial forces :FOR003: 3.ATOM 2.646 0.000 0.000 -2.646 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 173.937 partial forces :FCA003: 3.ATOM 0.000 0.000 -2.646 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 173.937000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -2.646000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE677:677. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39272E+00 :EFG001: EFG = 0.99908 *10**21 V / m**2 V20 TOT/SRF= 0.86523 -0.02288 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49954 0.00000 0.00000 -0.49954 0.00000 0.00000 0.00000 -0.49954 0.00000 0.00000 -0.49954 0.00000 0.00000 0.00000 0.99908 0.00000 0.00000 0.99908 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17760E+00 :EFG002: EFG = -4.40547 *10**21 V / m**2 V20 TOT/SRF= -3.81525 -0.01414 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20273 0.00000 0.00000 2.20273 0.00000 0.00000 0.00000 2.20273 0.00000 0.00000 2.20273 0.00000 0.00000 0.00000 -4.40547 0.00000 0.00000 -4.40547 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10528E+00 :EFG003: EFG = -0.04725 *10**21 V / m**2 V20 TOT/SRF= -0.04092 -0.01089 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02363 0.00000 0.00000 0.02363 0.00000 0.00000 0.00000 0.02363 0.00000 0.00000 0.02363 0.00000 0.00000 0.00000 -0.04725 0.00000 0.00000 -0.04725 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51426E+00 :EFG004: EFG = 1.30567 *10**21 V / m**2 V20 TOT/SRF= 1.13074 -0.01522 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65283 0.00000 0.00000 -0.65283 0.00000 0.00000 0.00000 -0.65283 0.00000 0.00000 -0.65283 0.00000 0.00000 0.00000 1.30567 0.00000 0.00000 1.30567 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 792.098 0.000 0.000 792.098 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 99.441 0.000 0.000 -99.441 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4156207E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4156207E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897965E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897965E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312598E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312598E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104943E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104943E-01 :DEN : DENSITY INTEGRALS = -7306.520099 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51825 0.20488 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28701 -0.51825 -0.76876 v5,v5c,v5x -0.51995 0.20488 -0.72483 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14895 0.74864 -0.59969 v5,v5c,v5x 0.14895 0.74864 -0.59969 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4909092 -3.4909092 -3.4845196 -3.4845196 -3.4815472 :EIG00006: -3.4801349 -2.5414626 -2.5387170 -2.1099446 -2.1097809 :EIG00011: -2.1089795 -2.1089791 -2.1086141 -2.1086141 -2.1085357 :EIG00016: -2.1085357 -2.1071467 -2.1071329 -1.3820852 -1.3257025 :EIG00021: -1.1458388 -1.1458388 -1.1418200 -1.1415274 -1.1415274 :EIG00026: -1.1167450 -0.4272323 -0.3423318 -0.0394441 -0.0394441 :EIG00031: -0.0338863 0.0031705 0.0697428 0.0697428 0.1104462 :EIG00036: 0.1568955 0.1957552 0.1957552 0.2384236 0.2828432 :EIG00041: 0.2828432 0.3502433 0.3761665 0.3986789 0.4223553 :EIG00046: 0.4223553 0.4446748 0.4999153 0.6153017 0.6153017 :EIG00051: 0.6699592 0.6775780 0.7193740 0.7197810 0.7792924 :EIG00056: 0.7975721 0.8167245 0.8668364 0.8668364 0.8748095 :EIG00061: 0.8778403 0.8778403 0.9235536 0.9292537 1.0158373 :EIG00066: 1.0246425 1.0246425 1.1679633 1.2417608 1.2549839 :EIG00071: 1.2549839 1.2788748 1.4461226 1.4484859 1.4513756 :EIG00076: 1.4513756 1.4624264 1.4624264 1.5028961 1.5633737 :EIG00081: 1.6046010 1.6794570 1.7255116 1.7284510 1.7284510 :EIG00086: 1.7944713 1.8118097 1.8118097 1.8269525 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181178 0.227175 2.00000000 :BAN00039: 39 0.206390 0.284300 2.00000000 :BAN00040: 40 0.227612 0.285062 2.00000000 :BAN00041: 41 0.262479 0.317025 2.00000000 :BAN00042: 42 0.284587 0.352815 2.00000000 :BAN00043: 43 0.288410 0.387825 2.00000000 :BAN00044: 44 0.291103 0.398686 2.00000000 :BAN00045: 45 0.347565 0.422841 1.91140939 :BAN00046: 46 0.347565 0.422841 1.87348356 :BAN00047: 47 0.377475 0.508928 0.11847770 :BAN00048: 48 0.377674 0.523297 0.09664569 :BAN00049: 49 0.469265 0.615302 0.00000000 :BAN00050: 50 0.469265 0.615302 0.00000000 :BAN00051: 51 0.658907 0.741077 0.00000000 :BAN00052: 52 0.675915 0.760172 0.00000000 :BAN00053: 53 0.716620 0.785602 0.00000000 Energy to separate low and high energystates: -0.11230 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89906 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059060 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4422 6.1883 0.0280 2.1279 4.3142 0.0000 1.3080 1.2575 1.1931 2.4296 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4462 0.0732 -0.3786 0.0061 -0.6138 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1668 0.3791 0.1998 6.1151 0.3306 0.0219 0.2469 :VZZ001: EFG INSIDE SPHERE 1 = 1.011908 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788831 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591610.0138 0.0104 0.5472 1.0444 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0840 -0.3475 0.0107 -0.5228 9.9573 -2.1086 0.0003 -2.3619 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1773 1.5809 0.2036 0.0565 0.3124 0.0101 0.3286 :VZZ002: EFG INSIDE SPHERE 2 = -4.375324 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892957 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0235 0.0321 0.0358 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5352 5.6114 -1.1425 0.0056 -0.9326 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0961 0.0965 0.0798 0.1782 0.1357 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.031491 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346757 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3414 0.0406 -1.1520 0.0117 -1.2818 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1426 5.3196 0.0073 0.0096 0.1439 0.0019 0.1041 :VZZ004: EFG INSIDE SPHERE 4 = 1.324196 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.922340897 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.338372902 = 26.1816535677 sum_i Sigma_oo(i)*n(i)/2= 81.9678732385 *n/2= 81.9969281133 :EORB -0.684795045366 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385239686 Ry :2S 001: 2S -59.310739735 Ry :2PP001: 2P* -51.012834221 Ry :2P 001: 2P -50.095421287 Ry :3S 001: 3S -5.979003838 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.130 0.000 0.000 -618.130 :1S 002: 1S -860.211962446 Ry :2S 002: 2S -108.345130330 Ry :2PP002: 2P* -96.701579240 Ry :2P 002: 2P -94.014308562 Ry :3S 002: 3S -13.102563851 Ry :3PP002: 3P* -9.191540861 Ry :3P 002: 3P -8.822504886 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 96.807 0.000 0.000 96.807 :1S 003: 1S -289.310834561 Ry :2S 003: 2S -29.514865533 Ry :2PP003: 2P* -23.843512510 Ry :2P 003: 2P -23.572476786 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777397737 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.975767 0.000000 14883.115366 14889.091133 :RTO002: 2 39.002056 0.000000 34991.542592 35030.544648 :RTO003: 3 61.133968 0.000000 6037.072249 6098.206218 :RTO004: 4 23.386792 0.000000 439.212974 462.599767 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8247207 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0581260 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879710 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929568 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467569 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8281122 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0585298 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877803 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928832 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467506 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003412 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001893 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000557 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000824 :DIS : CHARGE DISTANCE ( 0.0003412 for atom 1 spin 1) 0.0001671 :BIG check (qbig,qrms,qtot) 0.114D-03 0.142D-03 0.167D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95731 DISTAN 0.0000963 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0001291 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.476D+01 :INFO : Number of Memory Steps 8 Skipping 194 :INFO : Reduction 1.0049 Expected 0.7019 Next 0.7096 All 1.0019 :INFO : Bounds 0.983D-01 0.200D+00 0.141D+00 0.983D-01 :DIRM : MEMORY 8/8 RESCALE 4.759 RED 1.005 PRED 0.702 NEXT 0.710 :INFO : DMIXM and Projections 0.983D-01 0.710D+00 :DIRP : |BROYD|= 0.313D-03 |PRATT|= 0.166D-03 ANGLE= 83.8 DEGREES :DIRB : |BROYD|= 0.426D-03 |PRATT|= 0.557D-03 ANGLE= 92.8 DEGREES MSEC1 MIXING SCHEME WITH 0.098 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8281340 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0585149 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877844 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928823 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467514 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.913745 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 173.968 0.000 0.000 173.968 partial forces :FOR003: 3.ATOM 2.634 0.000 0.000 -2.634 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 173.968 partial forces :FCA003: 3.ATOM 0.000 0.000 -2.634 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 173.968000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -2.634000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE678:678. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39271E+00 :EFG001: EFG = 1.00001 *10**21 V / m**2 V20 TOT/SRF= 0.86603 -0.02288 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50000 0.00000 0.00000 -0.50000 0.00000 0.00000 0.00000 -0.50000 0.00000 0.00000 -0.50000 0.00000 0.00000 0.00000 1.00001 0.00000 0.00000 1.00001 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17760E+00 :EFG002: EFG = -4.40835 *10**21 V / m**2 V20 TOT/SRF= -3.81774 -0.01416 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20417 0.00000 0.00000 2.20417 0.00000 0.00000 0.00000 2.20417 0.00000 0.00000 2.20417 0.00000 0.00000 0.00000 -4.40835 0.00000 0.00000 -4.40835 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10529E+00 :EFG003: EFG = -0.04701 *10**21 V / m**2 V20 TOT/SRF= -0.04071 -0.01089 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02351 0.00000 0.00000 0.02351 0.00000 0.00000 0.00000 0.02351 0.00000 0.00000 0.02351 0.00000 0.00000 0.00000 -0.04701 0.00000 0.00000 -0.04701 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51427E+00 :EFG004: EFG = 1.30545 *10**21 V / m**2 V20 TOT/SRF= 1.13055 -0.01521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65272 0.00000 0.00000 -0.65272 0.00000 0.00000 0.00000 -0.65272 0.00000 0.00000 -0.65272 0.00000 0.00000 0.00000 1.30545 0.00000 0.00000 1.30545 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 792.136 0.000 0.000 792.136 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 99.359 0.000 0.000 -99.359 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4156167E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4156167E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897496E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897496E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312714E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312714E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104892E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104892E-01 :DEN : DENSITY INTEGRALS = -7306.520231 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51826 0.20489 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28702 -0.51826 -0.76876 v5,v5c,v5x -0.51995 0.20489 -0.72484 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14895 0.74864 -0.59969 v5,v5c,v5x 0.14895 0.74864 -0.59969 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4909105 -3.4909105 -3.4845209 -3.4845209 -3.4815484 :EIG00006: -3.4801361 -2.5414533 -2.5387077 -2.1099503 -2.1097866 :EIG00011: -2.1089852 -2.1089848 -2.1086186 -2.1086186 -2.1085403 :EIG00016: -2.1085403 -2.1071508 -2.1071370 -1.3820776 -1.3256954 :EIG00021: -1.1458298 -1.1458298 -1.1418108 -1.1415184 -1.1415184 :EIG00026: -1.1167361 -0.4272352 -0.3423331 -0.0394364 -0.0394364 :EIG00031: -0.0338799 0.0031774 0.0697500 0.0697500 0.1104454 :EIG00036: 0.1568937 0.1957520 0.1957520 0.2384199 0.2828400 :EIG00041: 0.2828400 0.3502407 0.3761659 0.3986766 0.4223526 :EIG00046: 0.4223526 0.4446727 0.4999174 0.6153014 0.6153014 :EIG00051: 0.6699599 0.6775819 0.7193739 0.7197836 0.7793007 :EIG00056: 0.7975791 0.8167327 0.8668418 0.8668418 0.8748149 :EIG00061: 0.8778468 0.8778468 0.9235596 0.9292529 1.0158390 :EIG00066: 1.0246436 1.0246436 1.1679656 1.2417621 1.2549868 :EIG00071: 1.2549868 1.2788830 1.4461205 1.4484833 1.4513750 :EIG00076: 1.4513750 1.4624300 1.4624300 1.5028982 1.5633745 :EIG00081: 1.6046036 1.6794593 1.7255114 1.7284527 1.7284527 :EIG00086: 1.7944807 1.8118115 1.8118115 1.8269524 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181175 0.227173 2.00000000 :BAN00039: 39 0.206387 0.284299 2.00000000 :BAN00040: 40 0.227608 0.285062 2.00000000 :BAN00041: 41 0.262476 0.317022 2.00000000 :BAN00042: 42 0.284584 0.352813 2.00000000 :BAN00043: 43 0.288408 0.387824 2.00000000 :BAN00044: 44 0.291102 0.398684 2.00000000 :BAN00045: 45 0.347563 0.422839 1.91140706 :BAN00046: 46 0.347563 0.422839 1.87348200 :BAN00047: 47 0.377473 0.508928 0.11847091 :BAN00048: 48 0.377672 0.523297 0.09664003 :BAN00049: 49 0.469263 0.615301 0.00000000 :BAN00050: 50 0.469263 0.615301 0.00000000 :BAN00051: 51 0.658911 0.741080 0.00000000 :BAN00052: 52 0.675919 0.760176 0.00000000 :BAN00053: 53 0.716619 0.785607 0.00000000 Energy to separate low and high energystates: -0.11230 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89906 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059079 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4422 6.1883 0.0280 2.1279 4.3142 0.0000 1.3080 1.2575 1.1931 2.4297 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4462 0.0732 -0.3786 0.0061 -0.6138 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1668 0.3791 0.1998 6.1151 0.3306 0.0219 0.2469 :VZZ001: EFG INSIDE SPHERE 1 = 1.011787 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788828 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591610.0138 0.0104 0.5472 1.0444 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0840 -0.3475 0.0107 -0.5228 9.9573 -2.1087 0.0003 -2.3619 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1773 1.5809 0.2036 0.0565 0.3124 0.0101 0.3286 :VZZ002: EFG INSIDE SPHERE 2 = -4.374814 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892950 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5352 5.6114 -1.1425 0.0056 -0.9326 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0961 0.0965 0.0798 0.1782 0.1357 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.031422 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346758 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3414 0.0406 -1.1520 0.0117 -1.2818 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1426 5.3196 0.0073 0.0096 0.1439 0.0019 0.1042 :VZZ004: EFG INSIDE SPHERE 4 = 1.324272 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.922261027 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.338372902 = 26.1816535677 sum_i Sigma_oo(i)*n(i)/2= 81.9678732385 *n/2= 81.9969281133 :EORB -0.684795045366 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385236922 Ry :2S 001: 2S -59.310735523 Ry :2PP001: 2P* -51.012830189 Ry :2P 001: 2P -50.095417241 Ry :3S 001: 3S -5.979004600 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.114 0.000 0.000 -618.114 :1S 002: 1S -860.211973136 Ry :2S 002: 2S -108.345140117 Ry :2PP002: 2P* -96.701589227 Ry :2P 002: 2P -94.014318520 Ry :3S 002: 3S -13.102569209 Ry :3PP002: 3P* -9.191546130 Ry :3P 002: 3P -8.822510044 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 96.726 0.000 0.000 96.726 :1S 003: 1S -289.310820364 Ry :2S 003: 2S -29.514853233 Ry :2PP003: 2P* -23.843499951 Ry :2P 003: 2P -23.572464242 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777397874 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.975821 0.000000 14883.114705 14889.090526 :RTO002: 2 39.002104 0.000000 34991.542941 35030.545045 :RTO003: 3 61.133918 0.000000 6037.072206 6098.206124 :RTO004: 4 23.386814 0.000000 439.212982 462.599796 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8246981 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0581458 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879685 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929501 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467577 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8281340 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0585149 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877844 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928823 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467514 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003216 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001776 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000513 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000663 :DIS : CHARGE DISTANCE ( 0.0003216 for atom 1 spin 1) 0.0001542 :BIG check (qbig,qrms,qtot) 0.107D-03 0.133D-03 0.154D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95756 DISTAN 0.0000955 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0001294 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.456D+01 :INFO : Number of Memory Steps 8 Skipping 195 :INFO : Reduction 0.9971 Expected 0.7096 Next 0.6841 All 1.0017 :INFO : Bounds 0.982D-01 0.200D+00 0.146D+00 0.982D-01 :DIRM : MEMORY 8/8 RESCALE 4.560 RED 0.997 PRED 0.710 NEXT 0.684 :INFO : DMIXM and Projections 0.982D-01 0.684D+00 :DIRP : |BROYD|= 0.359D-03 |PRATT|= 0.158D-03 ANGLE= 143.3 DEGREES :DIRB : |BROYD|= 0.904D-03 |PRATT|= 0.555D-03 ANGLE= 122.8 DEGREES MSEC1 MIXING SCHEME WITH 0.098 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8281135 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0585471 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877629 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928755 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467578 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.913753 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.022 0.000 0.000 174.022 partial forces :FOR003: 3.ATOM 2.633 0.000 0.000 -2.633 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.022 partial forces :FCA003: 3.ATOM 0.000 0.000 -2.633 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.022000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -2.633000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE679:679. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39273E+00 :EFG001: EFG = 1.00212 *10**21 V / m**2 V20 TOT/SRF= 0.86786 -0.02287 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50106 0.00000 0.00000 -0.50106 0.00000 0.00000 0.00000 -0.50106 0.00000 0.00000 -0.50106 0.00000 0.00000 0.00000 1.00212 0.00000 0.00000 1.00212 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17760E+00 :EFG002: EFG = -4.41415 *10**21 V / m**2 V20 TOT/SRF= -3.82276 -0.01418 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20707 0.00000 0.00000 2.20707 0.00000 0.00000 0.00000 2.20707 0.00000 0.00000 2.20707 0.00000 0.00000 0.00000 -4.41415 0.00000 0.00000 -4.41415 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10528E+00 :EFG003: EFG = -0.04748 *10**21 V / m**2 V20 TOT/SRF= -0.04112 -0.01090 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02374 0.00000 0.00000 0.02374 0.00000 0.00000 0.00000 0.02374 0.00000 0.00000 0.02374 0.00000 0.00000 0.00000 -0.04748 0.00000 0.00000 -0.04748 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51426E+00 :EFG004: EFG = 1.30540 *10**21 V / m**2 V20 TOT/SRF= 1.13051 -0.01521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65270 0.00000 0.00000 -0.65270 0.00000 0.00000 0.00000 -0.65270 0.00000 0.00000 -0.65270 0.00000 0.00000 0.00000 1.30540 0.00000 0.00000 1.30540 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 791.937 0.000 0.000 791.937 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 99.132 0.000 0.000 -99.132 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4155681E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4155681E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3896162E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3896162E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312703E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312703E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104868E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104868E-01 :DEN : DENSITY INTEGRALS = -7306.519706 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51824 0.20488 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28700 -0.51824 -0.76876 v5,v5c,v5x -0.51996 0.20488 -0.72484 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14895 0.74864 -0.59969 v5,v5c,v5x 0.14895 0.74864 -0.59969 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4908950 -3.4908950 -3.4845053 -3.4845053 -3.4815292 :EIG00006: -3.4801169 -2.5414683 -2.5387227 -2.1099577 -2.1097940 :EIG00011: -2.1089926 -2.1089921 -2.1086241 -2.1086241 -2.1085457 :EIG00016: -2.1085457 -2.1071556 -2.1071418 -1.3820820 -1.3256986 :EIG00021: -1.1458448 -1.1458448 -1.1418246 -1.1415335 -1.1415335 :EIG00026: -1.1167491 -0.4272296 -0.3423322 -0.0394410 -0.0394410 :EIG00031: -0.0338835 0.0031731 0.0697465 0.0697465 0.1104530 :EIG00036: 0.1569051 0.1957653 0.1957653 0.2384389 0.2828504 :EIG00041: 0.2828504 0.3502584 0.3761779 0.3986927 0.4223665 :EIG00046: 0.4223665 0.4446906 0.4999180 0.6153047 0.6153047 :EIG00051: 0.6699601 0.6775771 0.7193780 0.7197793 0.7792874 :EIG00056: 0.7975689 0.8167192 0.8668347 0.8668347 0.8748085 :EIG00061: 0.8778370 0.8778370 0.9235549 0.9292595 1.0158371 :EIG00066: 1.0246448 1.0246448 1.1679655 1.2417640 1.2549864 :EIG00071: 1.2549864 1.2788731 1.4461259 1.4484866 1.4513811 :EIG00076: 1.4513811 1.4624270 1.4624270 1.5028965 1.5633770 :EIG00081: 1.6046018 1.6794569 1.7255127 1.7284526 1.7284526 :EIG00086: 1.7944709 1.8118113 1.8118113 1.8269549 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181184 0.227178 2.00000000 :BAN00039: 39 0.206399 0.284312 2.00000000 :BAN00040: 40 0.227622 0.285068 2.00000000 :BAN00041: 41 0.262487 0.317040 2.00000000 :BAN00042: 42 0.284601 0.352831 2.00000000 :BAN00043: 43 0.288425 0.387836 2.00000000 :BAN00044: 44 0.291108 0.398700 2.00000000 :BAN00045: 45 0.347580 0.422852 1.91140419 :BAN00046: 46 0.347580 0.422852 1.87346244 :BAN00047: 47 0.377491 0.508935 0.11847909 :BAN00048: 48 0.377690 0.523304 0.09665428 :BAN00049: 49 0.469279 0.615305 0.00000000 :BAN00050: 50 0.469279 0.615305 0.00000000 :BAN00051: 51 0.658904 0.741078 0.00000000 :BAN00052: 52 0.675914 0.760170 0.00000000 :BAN00053: 53 0.716621 0.785602 0.00000000 Energy to separate low and high energystates: -0.11230 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89907 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49486 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.058949 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4422 6.1882 0.0280 2.1279 4.3142 0.0000 1.3080 1.2575 1.1931 2.4296 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4462 0.0732 -0.3786 0.0061 -0.6138 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1668 0.3791 0.1998 6.1150 0.3307 0.0219 0.2469 :VZZ001: EFG INSIDE SPHERE 1 = 1.013169 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788874 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591610.0138 0.0104 0.5472 1.0444 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0840 -0.3475 0.0107 -0.5229 9.9573 -2.1087 0.0003 -2.3619 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1773 1.5809 0.2036 0.0565 0.3124 0.0101 0.3286 :VZZ002: EFG INSIDE SPHERE 2 = -4.375148 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892970 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0235 0.0321 0.0358 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5352 5.6114 -1.1425 0.0056 -0.9326 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0961 0.0965 0.0798 0.1783 0.1357 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.031480 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346752 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3414 0.0406 -1.1520 0.0117 -1.2818 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1426 5.3196 0.0073 0.0096 0.1439 0.0019 0.1042 :VZZ004: EFG INSIDE SPHERE 4 = 1.324195 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.922156718 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.338372902 = 26.1816535677 sum_i Sigma_oo(i)*n(i)/2= 81.9678732385 *n/2= 81.9969281133 :EORB -0.684795045366 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385252056 Ry :2S 001: 2S -59.310739972 Ry :2PP001: 2P* -51.012836246 Ry :2P 001: 2P -50.095423150 Ry :3S 001: 3S -5.978988558 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 617.996 0.000 0.000 -617.996 :1S 002: 1S -860.211979030 Ry :2S 002: 2S -108.345145678 Ry :2PP002: 2P* -96.701594804 Ry :2P 002: 2P -94.014324096 Ry :3S 002: 3S -13.102575506 Ry :3PP002: 3P* -9.191552416 Ry :3P 002: 3P -8.822516338 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 96.563 0.000 0.000 96.563 :1S 003: 1S -289.310837161 Ry :2S 003: 2S -29.514869758 Ry :2PP003: 2P* -23.843516518 Ry :2P 003: 2P -23.572480806 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777389959 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.975659 0.000000 14883.115184 14889.090843 :RTO002: 2 39.002247 0.000000 34991.542801 35030.545048 :RTO003: 3 61.133999 0.000000 6037.072202 6098.206201 :RTO004: 4 23.386771 0.000000 439.212970 462.599741 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8248383 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0580156 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7880141 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929698 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467525 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8281135 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0585471 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877629 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928755 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467578 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004135 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002400 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000712 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000894 :DIS : CHARGE DISTANCE ( 0.0004135 for atom 1 spin 1) 0.0002035 :BIG check (qbig,qrms,qtot) 0.138D-03 0.174D-03 0.204D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95754 DISTAN 0.0001171 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0001503 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.438D+01 :INFO : Number of Memory Steps 8 Skipping 196 :INFO : Reduction 1.1944 Expected 0.6841 Next 0.4507 All 1.1667 :INFO : Bounds 0.841D-01 0.200D+00 0.222D+00 0.841D-01 :DIRM : MEMORY 8/8 RESCALE 4.379 RED 1.194 PRED 0.684 NEXT 0.451 :INFO : DMIXM and Projections 0.841D-01 0.451D+00 :DIRP : |BROYD|= 0.221D-02 |PRATT|= 0.159D-03 ANGLE= 23.2 DEGREES :DIRB : |BROYD|= 0.657D-02 |PRATT|= 0.553D-03 ANGLE= 40.7 DEGREES MSEC1 MIXING SCHEME WITH 0.084 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8281023 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0583928 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878854 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929131 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467576 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.913724 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 173.941 0.000 0.000 173.941 partial forces :FOR003: 3.ATOM 2.569 0.000 0.000 -2.569 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 173.941 partial forces :FCA003: 3.ATOM 0.000 0.000 -2.569 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 173.941000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -2.569000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE680:680. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39257E+00 :EFG001: EFG = 0.97785 *10**21 V / m**2 V20 TOT/SRF= 0.84684 -0.02298 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48893 0.00000 0.00000 -0.48893 0.00000 0.00000 0.00000 -0.48893 0.00000 0.00000 -0.48893 0.00000 0.00000 0.00000 0.97785 0.00000 0.00000 0.97785 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17759E+00 :EFG002: EFG = -4.37499 *10**21 V / m**2 V20 TOT/SRF= -3.78885 -0.01403 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.18749 0.00000 0.00000 2.18749 0.00000 0.00000 0.00000 2.18749 0.00000 0.00000 2.18749 0.00000 0.00000 0.00000 -4.37499 0.00000 0.00000 -4.37499 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10535E+00 :EFG003: EFG = -0.04446 *10**21 V / m**2 V20 TOT/SRF= -0.03850 -0.01084 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02223 0.00000 0.00000 0.02223 0.00000 0.00000 0.00000 0.02223 0.00000 0.00000 0.02223 0.00000 0.00000 0.00000 -0.04446 0.00000 0.00000 -0.04446 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51433E+00 :EFG004: EFG = 1.30567 *10**21 V / m**2 V20 TOT/SRF= 1.13074 -0.01521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65283 0.00000 0.00000 -0.65283 0.00000 0.00000 0.00000 -0.65283 0.00000 0.00000 -0.65283 0.00000 0.00000 0.00000 1.30567 0.00000 0.00000 1.30567 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 792.703 0.000 0.000 792.703 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 101.035 0.000 0.000 -101.035 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4159218E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4159218E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3905419E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3905419E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312554E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312554E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105062E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105062E-01 :DEN : DENSITY INTEGRALS = -7306.521820 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51844 0.20496 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28717 -0.51844 -0.76873 v5,v5c,v5x -0.51987 0.20496 -0.72484 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14894 0.74864 -0.59970 v5,v5c,v5x 0.14894 0.74864 -0.59970 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4910172 -3.4910172 -3.4846275 -3.4846275 -3.4816273 :EIG00006: -3.4802150 -2.5413834 -2.5386380 -2.1099165 -2.1097528 :EIG00011: -2.1089516 -2.1089512 -2.1085972 -2.1085972 -2.1085188 :EIG00016: -2.1085188 -2.1071338 -2.1071200 -1.3820070 -1.3256222 :EIG00021: -1.1457588 -1.1457588 -1.1417477 -1.1414474 -1.1414474 :EIG00026: -1.1166707 -0.4272736 -0.3423465 -0.0393655 -0.0393655 :EIG00031: -0.0338218 0.0032483 0.0698222 0.0698222 0.1103964 :EIG00036: 0.1568190 0.1956837 0.1956837 0.2382966 0.2827834 :EIG00041: 0.2827834 0.3501584 0.3761081 0.3985645 0.4222794 :EIG00046: 0.4222794 0.4445502 0.4999092 0.6152814 0.6152814 :EIG00051: 0.6699556 0.6776050 0.7193364 0.7198091 0.7793654 :EIG00056: 0.7976261 0.8167962 0.8668730 0.8668730 0.8748446 :EIG00061: 0.8778923 0.8778923 0.9235870 0.9292190 1.0158521 :EIG00066: 1.0246297 1.0246297 1.1679578 1.2417407 1.2549827 :EIG00071: 1.2549827 1.2789312 1.4460833 1.4484607 1.4513385 :EIG00076: 1.4513385 1.4624504 1.4624504 1.5029014 1.5633562 :EIG00081: 1.6046136 1.6794725 1.7255007 1.7284476 1.7284476 :EIG00086: 1.7945391 1.8118048 1.8118048 1.8269402 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181121 0.227141 2.00000000 :BAN00039: 39 0.206324 0.284232 2.00000000 :BAN00040: 40 0.227531 0.285022 2.00000000 :BAN00041: 41 0.262414 0.316912 2.00000000 :BAN00042: 42 0.284484 0.352726 2.00000000 :BAN00043: 43 0.288314 0.387772 2.00000000 :BAN00044: 44 0.291055 0.398572 2.00000000 :BAN00045: 45 0.347474 0.422765 1.91139302 :BAN00046: 46 0.347474 0.422765 1.87359571 :BAN00047: 47 0.377381 0.508883 0.11841337 :BAN00048: 48 0.377580 0.523251 0.09659790 :BAN00049: 49 0.469167 0.615281 0.00000000 :BAN00050: 50 0.469167 0.615281 0.00000000 :BAN00051: 51 0.658945 0.741089 0.00000000 :BAN00052: 52 0.675944 0.760203 0.00000000 :BAN00053: 53 0.716602 0.785628 0.00000000 Energy to separate low and high energystates: -0.11223 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89898 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49476 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059742 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4422 6.1889 0.0280 2.1279 4.3143 0.0000 1.3081 1.2578 1.1932 2.4299 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4463 0.0732 -0.3786 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3032 0.1667 0.3791 0.1997 6.1157 0.3305 0.0219 0.2468 :VZZ001: EFG INSIDE SPHERE 1 = 1.019060 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788604 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591410.0138 0.0104 0.5471 1.0442 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0839 -0.3476 0.0107 -0.5227 9.9573 -2.1086 0.0003 -2.3615 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1772 1.5807 0.2035 0.0565 0.3123 0.0101 0.3285 :VZZ002: EFG INSIDE SPHERE 2 = -4.374369 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892870 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1425 0.0056 -0.9327 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0961 0.0965 0.0799 0.1782 0.1356 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.031157 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346715 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1425 5.3196 0.0074 0.0096 0.1438 0.0019 0.1041 :VZZ004: EFG INSIDE SPHERE 4 = 1.325079 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.922564939 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.338372902 = 26.1816535677 sum_i Sigma_oo(i)*n(i)/2= 81.9678732385 *n/2= 81.9969281133 :EORB -0.684795045366 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385270696 Ry :2S 001: 2S -59.310775045 Ry :2PP001: 2P* -51.012867824 Ry :2P 001: 2P -50.095455064 Ry :3S 001: 3S -5.979098831 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.431 0.000 0.000 -618.431 :1S 002: 1S -860.211940834 Ry :2S 002: 2S -108.345110993 Ry :2PP002: 2P* -96.701559723 Ry :2P 002: 2P -94.014289068 Ry :3S 002: 3S -13.102541994 Ry :3PP002: 3P* -9.191519105 Ry :3P 002: 3P -8.822483121 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.886 0.000 0.000 97.886 :1S 003: 1S -289.310743889 Ry :2S 003: 2S -29.514778358 Ry :2PP003: 2P* -23.843424902 Ry :2P 003: 2P -23.572389205 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777315188 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.976603 0.000000 14883.114097 14889.090700 :RTO002: 2 39.001488 0.000000 34991.542972 35030.544460 :RTO003: 3 61.133606 0.000000 6037.072241 6098.205847 :RTO004: 4 23.386722 0.000000 439.212972 462.599693 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8240670 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0588086 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877446 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928697 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467147 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8281023 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0583928 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878854 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929131 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467576 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003261 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001294 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000361 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000805 :DIS : CHARGE DISTANCE ( 0.0003261 for atom 1 spin 1) 0.0001430 :BIG check (qbig,qrms,qtot) 0.109D-03 0.128D-03 0.143D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95715 DISTAN 0.0000539 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0000897 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.428D+01 :INFO : Number of Memory Steps 8 Skipping 197 :INFO : Reduction 0.5327 Expected 0.4507 Next 0.4745 All 0.5869 :INFO : Bounds 0.143D+00 0.200D+00 0.211D+00 0.143D+00 :DIRM : MEMORY 8/8 RESCALE 4.283 RED 0.533 PRED 0.451 NEXT 0.475 :INFO : DMIXM and Projections 0.143D+00 0.475D+00 :DIRP : |BROYD|= 0.477D-03 |PRATT|= 0.122D-03 ANGLE= 110.8 DEGREES :DIRB : |BROYD|= 0.201D-02 |PRATT|= 0.552D-03 ANGLE= 85.9 DEGREES MSEC1 MIXING SCHEME WITH 0.143 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8280561 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0583910 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878970 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929154 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467685 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.913901 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.272 0.000 0.000 174.272 partial forces :FOR003: 3.ATOM 3.149 0.000 0.000 -3.149 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.272 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.149 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.272000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.149000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE681:681. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39254E+00 :EFG001: EFG = 0.96787 *10**21 V / m**2 V20 TOT/SRF= 0.83820 -0.02301 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48393 0.00000 0.00000 -0.48393 0.00000 0.00000 0.00000 -0.48393 0.00000 0.00000 -0.48393 0.00000 0.00000 0.00000 0.96787 0.00000 0.00000 0.96787 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17759E+00 :EFG002: EFG = -4.36949 *10**21 V / m**2 V20 TOT/SRF= -3.78409 -0.01401 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.18475 0.00000 0.00000 2.18475 0.00000 0.00000 0.00000 2.18475 0.00000 0.00000 2.18475 0.00000 0.00000 0.00000 -4.36949 0.00000 0.00000 -4.36949 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10536E+00 :EFG003: EFG = -0.04336 *10**21 V / m**2 V20 TOT/SRF= -0.03755 -0.01082 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02168 0.00000 0.00000 0.02168 0.00000 0.00000 0.00000 0.02168 0.00000 0.00000 0.02168 0.00000 0.00000 0.00000 -0.04336 0.00000 0.00000 -0.04336 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51435E+00 :EFG004: EFG = 1.30516 *10**21 V / m**2 V20 TOT/SRF= 1.13030 -0.01520 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65258 0.00000 0.00000 -0.65258 0.00000 0.00000 0.00000 -0.65258 0.00000 0.00000 -0.65258 0.00000 0.00000 0.00000 1.30516 0.00000 0.00000 1.30516 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 792.525 0.000 0.000 792.525 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 101.289 0.000 0.000 -101.289 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4160042E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4160042E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3907228E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3907228E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312586E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312586E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105027E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105027E-01 :DEN : DENSITY INTEGRALS = -7306.520264 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51848 0.20499 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28719 -0.51848 -0.76872 v5,v5c,v5x -0.51985 0.20499 -0.72484 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14894 0.74864 -0.59970 v5,v5c,v5x 0.14894 0.74864 -0.59970 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4910398 -3.4910398 -3.4846501 -3.4846501 -3.4816284 :EIG00006: -3.4802161 -2.5413671 -2.5386218 -2.1099264 -2.1097627 :EIG00011: -2.1089616 -2.1089611 -2.1086091 -2.1086091 -2.1085308 :EIG00016: -2.1085308 -2.1071466 -2.1071328 -1.3819920 -1.3256072 :EIG00021: -1.1457425 -1.1457425 -1.1417330 -1.1414310 -1.1414310 :EIG00026: -1.1166559 -0.4272837 -0.3423523 -0.0393505 -0.0393505 :EIG00031: -0.0338098 0.0032627 0.0698369 0.0698369 0.1103869 :EIG00036: 0.1568019 0.1956747 0.1956747 0.2382712 0.2827744 :EIG00041: 0.2827744 0.3501508 0.3761032 0.3985398 0.4222692 :EIG00046: 0.4222692 0.4445240 0.4999066 0.6152783 0.6152783 :EIG00051: 0.6699537 0.6776099 0.7193261 0.7198126 0.7793800 :EIG00056: 0.7976366 0.8168104 0.8668795 0.8668795 0.8748504 :EIG00061: 0.8779020 0.8779020 0.9235952 0.9292162 1.0158570 :EIG00066: 1.0246259 1.0246259 1.1679531 1.2417332 1.2549827 :EIG00071: 1.2549827 1.2789449 1.4460731 1.4484539 1.4513318 :EIG00076: 1.4513318 1.4624547 1.4624547 1.5029006 1.5633521 :EIG00081: 1.6046151 1.6794743 1.7254989 1.7284462 1.7284462 :EIG00086: 1.7945540 1.8118025 1.8118025 1.8269416 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181110 0.227133 2.00000000 :BAN00039: 39 0.206315 0.284224 2.00000000 :BAN00040: 40 0.227518 0.285017 2.00000000 :BAN00041: 41 0.262402 0.316892 2.00000000 :BAN00042: 42 0.284467 0.352718 2.00000000 :BAN00043: 43 0.288301 0.387767 2.00000000 :BAN00044: 44 0.291043 0.398547 2.00000000 :BAN00045: 45 0.347463 0.422755 1.91138106 :BAN00046: 46 0.347463 0.422755 1.87361524 :BAN00047: 47 0.377372 0.508875 0.11839908 :BAN00048: 48 0.377571 0.523242 0.09660462 :BAN00049: 49 0.469151 0.615278 0.00000000 :BAN00050: 50 0.469151 0.615278 0.00000000 :BAN00051: 51 0.658951 0.741092 0.00000000 :BAN00052: 52 0.675949 0.760209 0.00000000 :BAN00053: 53 0.716597 0.785633 0.00000000 Energy to separate low and high energystates: -0.11221 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89896 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49475 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059817 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4422 6.1889 0.0280 2.1279 4.3143 0.0000 1.3080 1.2578 1.1932 2.4298 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4463 0.0732 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3032 0.1667 0.3791 0.1997 6.1158 0.3305 0.0219 0.2468 :VZZ001: EFG INSIDE SPHERE 1 = 1.025665 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788584 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591310.0138 0.0104 0.5471 1.0442 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0839 -0.3476 0.0107 -0.5227 9.9573 -2.1086 0.0003 -2.3615 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1772 1.5806 0.2035 0.0565 0.3123 0.0101 0.3285 :VZZ002: EFG INSIDE SPHERE 2 = -4.374689 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892855 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1424 0.0056 -0.9327 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0961 0.0965 0.0799 0.1782 0.1356 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.030980 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346711 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1425 5.3196 0.0074 0.0096 0.1438 0.0019 0.1041 :VZZ004: EFG INSIDE SPHERE 4 = 1.325206 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.922821439 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.338372902 = 26.1816535677 sum_i Sigma_oo(i)*n(i)/2= 81.9678732385 *n/2= 81.9969281133 :EORB -0.684795045366 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385353700 Ry :2S 001: 2S -59.310818450 Ry :2PP001: 2P* -51.012916266 Ry :2P 001: 2P -50.095503060 Ry :3S 001: 3S -5.979113844 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.256 0.000 0.000 -618.256 :1S 002: 1S -860.211967990 Ry :2S 002: 2S -108.345135232 Ry :2PP002: 2P* -96.701584628 Ry :2P 002: 2P -94.014313883 Ry :3S 002: 3S -13.102553892 Ry :3PP002: 3P* -9.191530904 Ry :3P 002: 3P -8.822494680 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.992 0.000 0.000 97.992 :1S 003: 1S -289.310712421 Ry :2S 003: 2S -29.514754644 Ry :2PP003: 2P* -23.843400293 Ry :2P 003: 2P -23.572364650 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777314783 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.976699 0.000000 14883.114279 14889.090978 :RTO002: 2 39.001517 0.000000 34991.543276 35030.544793 :RTO003: 3 61.133513 0.000000 6037.072155 6098.205668 :RTO004: 4 23.386745 0.000000 439.212995 462.599740 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8239936 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0588835 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877246 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928548 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467114 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8280561 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0583910 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878970 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929154 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467685 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003468 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001597 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000462 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000632 :DIS : CHARGE DISTANCE ( 0.0003468 for atom 1 spin 1) 0.0001540 :BIG check (qbig,qrms,qtot) 0.116D-03 0.138D-03 0.154D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95711 DISTAN 0.0000727 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0001036 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.416D+01 :INFO : Number of Memory Steps 8 Skipping 198 :INFO : Reduction 1.2566 Expected 0.4745 Next 0.2299 All 1.1649 :INFO : Bounds 0.123D+00 0.200D+00 0.435D+00 0.123D+00 :DIRM : MEMORY 8/8 RESCALE 4.157 RED 1.257 PRED 0.475 NEXT 0.230 :INFO : DMIXM and Projections 0.123D+00 0.230D+00 :DIRP : |BROYD|= 0.986D-03 |PRATT|= 0.137D-03 ANGLE= 31.9 DEGREES :DIRB : |BROYD|= 0.304D-02 |PRATT|= 0.552D-03 ANGLE= 42.1 DEGREES MSEC1 MIXING SCHEME WITH 0.123 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8280405 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0584789 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878387 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928975 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467646 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.913919 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.269 0.000 0.000 174.269 partial forces :FOR003: 3.ATOM 3.297 0.000 0.000 -3.297 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.269 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.297 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.269000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.297000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE682:682. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39262E+00 :EFG001: EFG = 0.97745 *10**21 V / m**2 V20 TOT/SRF= 0.84649 -0.02296 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48872 0.00000 0.00000 -0.48872 0.00000 0.00000 0.00000 -0.48872 0.00000 0.00000 -0.48872 0.00000 0.00000 0.00000 0.97745 0.00000 0.00000 0.97745 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17759E+00 :EFG002: EFG = -4.38696 *10**21 V / m**2 V20 TOT/SRF= -3.79922 -0.01407 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19348 0.00000 0.00000 2.19348 0.00000 0.00000 0.00000 2.19348 0.00000 0.00000 2.19348 0.00000 0.00000 0.00000 -4.38696 0.00000 0.00000 -4.38696 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10533E+00 :EFG003: EFG = -0.04456 *10**21 V / m**2 V20 TOT/SRF= -0.03859 -0.01085 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02228 0.00000 0.00000 0.02228 0.00000 0.00000 0.00000 0.02228 0.00000 0.00000 0.02228 0.00000 0.00000 0.00000 -0.04456 0.00000 0.00000 -0.04456 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51431E+00 :EFG004: EFG = 1.30483 *10**21 V / m**2 V20 TOT/SRF= 1.13002 -0.01520 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65242 0.00000 0.00000 -0.65242 0.00000 0.00000 0.00000 -0.65242 0.00000 0.00000 -0.65242 0.00000 0.00000 0.00000 1.30483 0.00000 0.00000 1.30483 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 792.075 0.000 0.000 792.075 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.395 0.000 0.000 -100.395 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4158645E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4158645E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903181E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903181E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312645E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312645E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104923E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104923E-01 :DEN : DENSITY INTEGRALS = -7306.518051 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51838 0.20495 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28711 -0.51838 -0.76873 v5,v5c,v5x -0.51989 0.20495 -0.72484 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14894 0.74864 -0.59969 v5,v5c,v5x 0.14894 0.74864 -0.59969 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4909835 -3.4909835 -3.4845938 -3.4845938 -3.4815816 :EIG00006: -3.4801693 -2.5414090 -2.5386636 -2.1099479 -2.1097843 :EIG00011: -2.1089831 -2.1089826 -2.1086242 -2.1086242 -2.1085459 :EIG00016: -2.1085459 -2.1071594 -2.1071456 -1.3820425 -1.3256602 :EIG00021: -1.1457849 -1.1457849 -1.1417714 -1.1414735 -1.1414735 :EIG00026: -1.1166964 -0.4272617 -0.3423449 -0.0394008 -0.0394008 :EIG00031: -0.0338517 0.0032121 0.0697846 0.0697846 0.1104139 :EIG00036: 0.1568412 0.1957148 0.1957148 0.2383393 0.2828077 :EIG00041: 0.2828077 0.3501993 0.3761367 0.3985995 0.4223113 :EIG00046: 0.4223113 0.4445900 0.4999090 0.6152895 0.6152895 :EIG00051: 0.6699548 0.6775946 0.7193444 0.7197955 0.7793410 :EIG00056: 0.7976077 0.8167721 0.8668591 0.8668591 0.8748310 :EIG00061: 0.8778738 0.8778738 0.9235772 0.9292365 1.0158498 :EIG00066: 1.0246322 1.0246322 1.1679534 1.2417429 1.2549840 :EIG00071: 1.2549840 1.2789162 1.4460931 1.4484669 1.4513517 :EIG00076: 1.4513517 1.4624405 1.4624405 1.5028971 1.5633607 :EIG00081: 1.6046071 1.6794651 1.7255046 1.7284477 1.7284477 :EIG00086: 1.7945172 1.8118050 1.8118050 1.8269503 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181141 0.227151 2.00000000 :BAN00039: 39 0.206352 0.284262 2.00000000 :BAN00040: 40 0.227562 0.285039 2.00000000 :BAN00041: 41 0.262438 0.316954 2.00000000 :BAN00042: 42 0.284523 0.352768 2.00000000 :BAN00043: 43 0.288354 0.387797 2.00000000 :BAN00044: 44 0.291068 0.398607 2.00000000 :BAN00045: 45 0.347513 0.422797 1.91138444 :BAN00046: 46 0.347513 0.422797 1.87355044 :BAN00047: 47 0.377425 0.508899 0.11843070 :BAN00048: 48 0.377624 0.523267 0.09663441 :BAN00049: 49 0.469204 0.615289 0.00000000 :BAN00050: 50 0.469204 0.615289 0.00000000 :BAN00051: 51 0.658929 0.741085 0.00000000 :BAN00052: 52 0.675933 0.760192 0.00000000 :BAN00053: 53 0.716606 0.785619 0.00000000 Energy to separate low and high energystates: -0.11226 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89901 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49479 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059434 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4422 6.1886 0.0280 2.1279 4.3143 0.0000 1.3080 1.2577 1.1932 2.4297 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4463 0.0732 -0.3786 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1667 0.3791 0.1997 6.1154 0.3306 0.0219 0.2469 :VZZ001: EFG INSIDE SPHERE 1 = 1.023577 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788711 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591510.0138 0.0104 0.5472 1.0443 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0839 -0.3476 0.0107 -0.5228 9.9573 -2.1087 0.0003 -2.3617 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1772 1.5808 0.2035 0.0565 0.3124 0.0101 0.3285 :VZZ002: EFG INSIDE SPHERE 2 = -4.375269 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892899 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1425 0.0056 -0.9327 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0961 0.0965 0.0798 0.1782 0.1356 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.031077 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346748 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3414 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1425 5.3196 0.0074 0.0096 0.1439 0.0019 0.1041 :VZZ004: EFG INSIDE SPHERE 4 = 1.324653 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.922939921 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.338372902 = 26.1816535677 sum_i Sigma_oo(i)*n(i)/2= 81.9678732385 *n/2= 81.9969281133 :EORB -0.684795045366 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385386785 Ry :2S 001: 2S -59.310825399 Ry :2PP001: 2P* -51.012927339 Ry :2P 001: 2P -50.095513753 Ry :3S 001: 3S -5.979062954 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 617.985 0.000 0.000 -617.985 :1S 002: 1S -860.211994580 Ry :2S 002: 2S -108.345158885 Ry :2PP002: 2P* -96.701608751 Ry :2P 002: 2P -94.014337943 Ry :3S 002: 3S -13.102572217 Ry :3PP002: 3P* -9.191549111 Ry :3P 002: 3P -8.822512757 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.347 0.000 0.000 97.347 :1S 003: 1S -289.310752725 Ry :2S 003: 2S -29.514797114 Ry :2PP003: 2P* -23.843442527 Ry :2P 003: 2P -23.572406898 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777390206 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.976215 0.000000 14883.115221 14889.091436 :RTO002: 2 39.001858 0.000000 34991.543190 35030.545048 :RTO003: 3 61.133681 0.000000 6037.072111 6098.205793 :RTO004: 4 23.386858 0.000000 439.213026 462.599884 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8243447 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0585003 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878513 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928988 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467483 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8280405 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0584789 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878387 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928975 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467646 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000354 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000147 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000096 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000178 :DIS : CHARGE DISTANCE ( 0.0000354 for atom 1 spin 1) 0.0000194 :BIG check (qbig,qrms,qtot) 0.118D-04 0.153D-04 0.194D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95720 DISTAN 0.0000195 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0000193 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.394D+01 :INFO : Number of Memory Steps 8 Skipping 199 :INFO : Reduction 0.2308 Expected 0.2299 Next 0.7424 All 0.1922 :INFO : Bounds 0.246D+00 0.200D+00 0.135D+00 0.135D+00 :DIRM : MEMORY 8/8 RESCALE 3.943 RED 0.231 PRED 0.230 NEXT 0.742 :INFO : DMIXM and Projections 0.135D+00 0.742D+00 :DIRP : |BROYD|= 0.211D-03 |PRATT|= 0.381D-04 ANGLE= 89.4 DEGREES :DIRB : |BROYD|= 0.850D-03 |PRATT|= 0.116D-03 ANGLE= 54.1 DEGREES MSEC1 MIXING SCHEME WITH 0.135 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8280280 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0584969 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878352 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928952 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467587 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.913831 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.090 0.000 0.000 174.090 partial forces :FOR003: 3.ATOM 3.048 0.000 0.000 -3.048 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.090 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.048 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.090000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.048000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE683:683. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39263E+00 :EFG001: EFG = 0.98216 *10**21 V / m**2 V20 TOT/SRF= 0.85057 -0.02296 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49108 0.00000 0.00000 -0.49108 0.00000 0.00000 0.00000 -0.49108 0.00000 0.00000 -0.49108 0.00000 0.00000 0.00000 0.98216 0.00000 0.00000 0.98216 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17760E+00 :EFG002: EFG = -4.39117 *10**21 V / m**2 V20 TOT/SRF= -3.80287 -0.01408 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19559 0.00000 0.00000 2.19559 0.00000 0.00000 0.00000 2.19559 0.00000 0.00000 2.19559 0.00000 0.00000 0.00000 -4.39117 0.00000 0.00000 -4.39117 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10532E+00 :EFG003: EFG = -0.04491 *10**21 V / m**2 V20 TOT/SRF= -0.03889 -0.01085 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02245 0.00000 0.00000 0.02245 0.00000 0.00000 0.00000 0.02245 0.00000 0.00000 0.02245 0.00000 0.00000 0.00000 -0.04491 0.00000 0.00000 -0.04491 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51431E+00 :EFG004: EFG = 1.30486 *10**21 V / m**2 V20 TOT/SRF= 1.13004 -0.01520 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65243 0.00000 0.00000 -0.65243 0.00000 0.00000 0.00000 -0.65243 0.00000 0.00000 -0.65243 0.00000 0.00000 0.00000 1.30486 0.00000 0.00000 1.30486 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 791.926 0.000 0.000 791.926 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.455 0.000 0.000 -100.455 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4158563E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4158563E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902000E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902000E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312628E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312628E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104918E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104918E-01 :DEN : DENSITY INTEGRALS = -7306.518165 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51836 0.20494 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28709 -0.51836 -0.76873 v5,v5c,v5x -0.51990 0.20494 -0.72484 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14894 0.74864 -0.59969 v5,v5c,v5x 0.14894 0.74864 -0.59969 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4909698 -3.4909698 -3.4845802 -3.4845802 -3.4815732 :EIG00006: -3.4801609 -2.5414181 -2.5386726 -2.1099446 -2.1097809 :EIG00011: -2.1089798 -2.1089793 -2.1086193 -2.1086193 -2.1085410 :EIG00016: -2.1085410 -2.1071539 -2.1071401 -1.3820559 -1.3256744 :EIG00021: -1.1457940 -1.1457940 -1.1417797 -1.1414826 -1.1414826 :EIG00026: -1.1167053 -0.4272558 -0.3423414 -0.0394136 -0.0394136 :EIG00031: -0.0338625 0.0031988 0.0697708 0.0697708 0.1104192 :EIG00036: 0.1568491 0.1957235 0.1957235 0.2383543 0.2828153 :EIG00041: 0.2828153 0.3502091 0.3761438 0.3986131 0.4223201 :EIG00046: 0.4223201 0.4446056 0.4999098 0.6152929 0.6152929 :EIG00051: 0.6699548 0.6775914 0.7193487 0.7197920 0.7793329 :EIG00056: 0.7976015 0.8167640 0.8668546 0.8668546 0.8748270 :EIG00061: 0.8778678 0.8778678 0.9235736 0.9292400 1.0158484 :EIG00066: 1.0246333 1.0246333 1.1679536 1.2417459 1.2549841 :EIG00071: 1.2549841 1.2789101 1.4460983 1.4484703 1.4513551 :EIG00076: 1.4513551 1.4624375 1.4624375 1.5028970 1.5633625 :EIG00081: 1.6046058 1.6794641 1.7255046 1.7284475 1.7284475 :EIG00086: 1.7945099 1.8118057 1.8118057 1.8269501 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181149 0.227156 2.00000000 :BAN00039: 39 0.206360 0.284270 2.00000000 :BAN00040: 40 0.227572 0.285044 2.00000000 :BAN00041: 41 0.262446 0.316967 2.00000000 :BAN00042: 42 0.284534 0.352779 2.00000000 :BAN00043: 43 0.288365 0.387803 2.00000000 :BAN00044: 44 0.291073 0.398620 2.00000000 :BAN00045: 45 0.347524 0.422806 1.91138746 :BAN00046: 46 0.347524 0.422806 1.87353654 :BAN00047: 47 0.377436 0.508905 0.11843677 :BAN00048: 48 0.377635 0.523273 0.09663924 :BAN00049: 49 0.469215 0.615293 0.00000000 :BAN00050: 50 0.469215 0.615293 0.00000000 :BAN00051: 51 0.658925 0.741084 0.00000000 :BAN00052: 52 0.675929 0.760188 0.00000000 :BAN00053: 53 0.716607 0.785616 0.00000000 Energy to separate low and high energystates: -0.11227 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89902 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49480 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059359 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4422 6.1885 0.0280 2.1279 4.3143 0.0000 1.3080 1.2577 1.1932 2.4296 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4463 0.0732 -0.3786 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1667 0.3791 0.1997 6.1154 0.3306 0.0219 0.2469 :VZZ001: EFG INSIDE SPHERE 1 = 1.022140 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788728 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591510.0138 0.0104 0.5472 1.0443 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0839 -0.3476 0.0107 -0.5228 9.9573 -2.1087 0.0003 -2.3618 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1772 1.5808 0.2035 0.0565 0.3124 0.0101 0.3286 :VZZ002: EFG INSIDE SPHERE 2 = -4.375294 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892908 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1425 0.0056 -0.9326 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0961 0.0965 0.0798 0.1782 0.1356 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.031149 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346760 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3414 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1426 5.3196 0.0073 0.0096 0.1439 0.0019 0.1041 :VZZ004: EFG INSIDE SPHERE 4 = 1.324541 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.922829610 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.338372902 = 26.1816535677 sum_i Sigma_oo(i)*n(i)/2= 81.9678732385 *n/2= 81.9969281133 :EORB -0.684795045366 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385385588 Ry :2S 001: 2S -59.310821738 Ry :2PP001: 2P* -51.012924110 Ry :2P 001: 2P -50.095510483 Ry :3S 001: 3S -5.979051363 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 617.906 0.000 0.000 -617.906 :1S 002: 1S -860.211986682 Ry :2S 002: 2S -108.345151730 Ry :2PP002: 2P* -96.701601438 Ry :2P 002: 2P -94.014330652 Ry :3S 002: 3S -13.102567714 Ry :3PP002: 3P* -9.191544632 Ry :3P 002: 3P -8.822508330 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.397 0.000 0.000 97.397 :1S 003: 1S -289.310764775 Ry :2S 003: 2S -29.514807437 Ry :2PP003: 2P* -23.843453043 Ry :2P 003: 2P -23.572417402 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777412144 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.976134 0.000000 14883.115493 14889.091628 :RTO002: 2 39.001825 0.000000 34991.543028 35030.544853 :RTO003: 3 61.133718 0.000000 6037.072128 6098.205846 :RTO004: 4 23.386903 0.000000 439.213035 462.599937 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8244205 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0584249 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878681 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929075 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467603 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8280280 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0584969 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878352 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928952 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467587 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000623 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000323 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000128 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000034 :DIS : CHARGE DISTANCE ( 0.0000623 for atom 1 spin 1) 0.0000277 :BIG check (qbig,qrms,qtot) 0.208D-04 0.252D-04 0.277D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95719 DISTAN 0.0000247 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0000170 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.369D+01 :INFO : Number of Memory Steps 8 Skipping 200 :INFO : Reduction 1.0921 Expected 0.7424 Next 0.3639 All 0.9240 :INFO : Bounds 0.146D+00 0.200D+00 0.275D+00 0.146D+00 :DIRM : MEMORY 8/8 RESCALE 3.694 RED 1.092 PRED 0.742 NEXT 0.364 :INFO : DMIXM and Projections 0.146D+00 0.364D+00 :DIRP : |BROYD|= 0.221D-03 |PRATT|= 0.491D-04 ANGLE= 15.7 DEGREES :DIRB : |BROYD|= 0.536D-03 |PRATT|= 0.115D-03 ANGLE= 32.7 DEGREES MSEC1 MIXING SCHEME WITH 0.146 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8280181 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0584883 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878469 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928991 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467566 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.913814 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.020 0.000 0.000 174.020 partial forces :FOR003: 3.ATOM 3.058 0.000 0.000 -3.058 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.020 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.058 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.020000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.058000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE684:684. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39262E+00 :EFG001: EFG = 0.98010 *10**21 V / m**2 V20 TOT/SRF= 0.84879 -0.02298 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49005 0.00000 0.00000 -0.49005 0.00000 0.00000 0.00000 -0.49005 0.00000 0.00000 -0.49005 0.00000 0.00000 0.00000 0.98010 0.00000 0.00000 0.98010 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17760E+00 :EFG002: EFG = -4.38645 *10**21 V / m**2 V20 TOT/SRF= -3.79877 -0.01406 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19322 0.00000 0.00000 2.19322 0.00000 0.00000 0.00000 2.19322 0.00000 0.00000 2.19322 0.00000 0.00000 0.00000 -4.38645 0.00000 0.00000 -4.38645 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10532E+00 :EFG003: EFG = -0.04480 *10**21 V / m**2 V20 TOT/SRF= -0.03880 -0.01085 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02240 0.00000 0.00000 0.02240 0.00000 0.00000 0.00000 0.02240 0.00000 0.00000 0.02240 0.00000 0.00000 0.00000 -0.04480 0.00000 0.00000 -0.04480 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51431E+00 :EFG004: EFG = 1.30496 *10**21 V / m**2 V20 TOT/SRF= 1.13013 -0.01520 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65248 0.00000 0.00000 -0.65248 0.00000 0.00000 0.00000 -0.65248 0.00000 0.00000 -0.65248 0.00000 0.00000 0.00000 1.30496 0.00000 0.00000 1.30496 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 792.185 0.000 0.000 792.185 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.505 0.000 0.000 -100.505 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4159157E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4159157E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902936E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902936E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312572E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312572E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104954E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104954E-01 :DEN : DENSITY INTEGRALS = -7306.518641 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51838 0.20494 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28711 -0.51838 -0.76872 v5,v5c,v5x -0.51990 0.20494 -0.72484 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14894 0.74863 -0.59969 v5,v5c,v5x 0.14894 0.74863 -0.59969 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4909777 -3.4909777 -3.4845880 -3.4845880 -3.4815797 :EIG00006: -3.4801674 -2.5414126 -2.5386671 -2.1099391 -2.1097754 :EIG00011: -2.1089744 -2.1089739 -2.1086156 -2.1086156 -2.1085373 :EIG00016: -2.1085373 -2.1071508 -2.1071370 -1.3820526 -1.3256713 :EIG00021: -1.1457883 -1.1457883 -1.1417749 -1.1414768 -1.1414768 :EIG00026: -1.1167006 -0.4272605 -0.3423426 -0.0394105 -0.0394105 :EIG00031: -0.0338600 0.0032024 0.0697739 0.0697739 0.1104137 :EIG00036: 0.1568408 0.1957170 0.1957170 0.2383429 0.2828097 :EIG00041: 0.2828097 0.3502020 0.3761391 0.3986033 0.4223135 :EIG00046: 0.4223135 0.4445956 0.4999087 0.6152922 0.6152922 :EIG00051: 0.6699535 0.6775939 0.7193451 0.7197950 0.7793382 :EIG00056: 0.7976053 0.8167695 0.8668564 0.8668564 0.8748295 :EIG00061: 0.8778713 0.8778713 0.9235740 0.9292357 1.0158494 :EIG00066: 1.0246314 1.0246314 1.1679517 1.2417439 1.2549825 :EIG00071: 1.2549825 1.2789129 1.4460954 1.4484683 1.4513506 :EIG00076: 1.4513506 1.4624385 1.4624385 1.5028974 1.5633588 :EIG00081: 1.6046049 1.6794656 1.7255025 1.7284467 1.7284467 :EIG00086: 1.7945129 1.8118042 1.8118042 1.8269489 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181143 0.227153 2.00000000 :BAN00039: 39 0.206354 0.284264 2.00000000 :BAN00040: 40 0.227565 0.285040 2.00000000 :BAN00041: 41 0.262440 0.316957 2.00000000 :BAN00042: 42 0.284524 0.352771 2.00000000 :BAN00043: 43 0.288357 0.387799 2.00000000 :BAN00044: 44 0.291067 0.398611 2.00000000 :BAN00045: 45 0.347516 0.422799 1.91138740 :BAN00046: 46 0.347516 0.422799 1.87354709 :BAN00047: 47 0.377428 0.508901 0.11842970 :BAN00048: 48 0.377627 0.523269 0.09663581 :BAN00049: 49 0.469207 0.615292 0.00000000 :BAN00050: 50 0.469207 0.615292 0.00000000 :BAN00051: 51 0.658929 0.741084 0.00000000 :BAN00052: 52 0.675932 0.760190 0.00000000 :BAN00053: 53 0.716605 0.785617 0.00000000 Energy to separate low and high energystates: -0.11227 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89901 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49480 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059418 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4422 6.1886 0.0280 2.1279 4.3143 0.0000 1.3080 1.2577 1.1932 2.4297 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4463 0.0732 -0.3786 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1667 0.3791 0.1997 6.1154 0.3306 0.0219 0.2469 :VZZ001: EFG INSIDE SPHERE 1 = 1.022478 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788706 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591510.0138 0.0104 0.5472 1.0443 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0839 -0.3476 0.0107 -0.5227 9.9573 -2.1086 0.0003 -2.3617 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1772 1.5808 0.2035 0.0565 0.3124 0.0101 0.3285 :VZZ002: EFG INSIDE SPHERE 2 = -4.375384 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892900 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1425 0.0056 -0.9327 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0961 0.0965 0.0798 0.1782 0.1356 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.031122 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346759 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3414 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1425 5.3196 0.0074 0.0096 0.1439 0.0019 0.1041 :VZZ004: EFG INSIDE SPHERE 4 = 1.324564 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.922873407 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.338372902 = 26.1816535677 sum_i Sigma_oo(i)*n(i)/2= 81.9678732385 *n/2= 81.9969281133 :EORB -0.684795045366 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385366705 Ry :2S 001: 2S -59.310812634 Ry :2PP001: 2P* -51.012913532 Ry :2P 001: 2P -50.095500040 Ry :3S 001: 3S -5.979058153 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.073 0.000 0.000 -618.073 :1S 002: 1S -860.211980220 Ry :2S 002: 2S -108.345145840 Ry :2PP002: 2P* -96.701595458 Ry :2P 002: 2P -94.014324684 Ry :3S 002: 3S -13.102563099 Ry :3PP002: 3P* -9.191540060 Ry :3P 002: 3P -8.822503797 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.443 0.000 0.000 97.443 :1S 003: 1S -289.310761307 Ry :2S 003: 2S -29.514802900 Ry :2PP003: 2P* -23.843448644 Ry :2P 003: 2P -23.572412995 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777407600 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.976231 0.000000 14883.115409 14889.091640 :RTO002: 2 39.001742 0.000000 34991.542917 35030.544659 :RTO003: 3 61.133697 0.000000 6037.072157 6098.205854 :RTO004: 4 23.386898 0.000000 439.213033 462.599931 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8243656 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0584839 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878459 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928997 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467589 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8280181 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0584883 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878469 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928991 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467566 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000135 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000055 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000022 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000022 :DIS : CHARGE DISTANCE ( 0.0000135 for atom 1 spin 1) 0.0000058 :BIG check (qbig,qrms,qtot) 0.450D-05 0.527D-05 0.584D-05 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95706 DISTAN 0.0000091 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0000042 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.339D+01 :INFO : Number of Memory Steps 8 Skipping 201 :INFO : Reduction 0.3126 Expected 0.3639 Next 0.7195 All 0.2681 :INFO : Bounds 0.292D+00 0.200D+00 0.139D+00 0.139D+00 :DIRM : MEMORY 8/8 RESCALE 3.386 RED 0.313 PRED 0.364 NEXT 0.719 :INFO : DMIXM and Projections 0.139D+00 0.719D+00 :DIRP : |BROYD|= 0.741D-04 |PRATT|= 0.158D-04 ANGLE= 25.5 DEGREES :DIRB : |BROYD|= 0.116D-03 |PRATT|= 0.290D-04 ANGLE= 34.7 DEGREES MSEC1 MIXING SCHEME WITH 0.139 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8280158 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0584898 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878462 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928996 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467565 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.913826 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.112 0.000 0.000 174.112 partial forces :FOR003: 3.ATOM 3.062 0.000 0.000 -3.062 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.112 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.062 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.112000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.062000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE685:685. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39261E+00 :EFG001: EFG = 0.97897 *10**21 V / m**2 V20 TOT/SRF= 0.84782 -0.02299 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48949 0.00000 0.00000 -0.48949 0.00000 0.00000 0.00000 -0.48949 0.00000 0.00000 -0.48949 0.00000 0.00000 0.00000 0.97897 0.00000 0.00000 0.97897 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17759E+00 :EFG002: EFG = -4.38461 *10**21 V / m**2 V20 TOT/SRF= -3.79718 -0.01405 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19230 0.00000 0.00000 2.19230 0.00000 0.00000 0.00000 2.19230 0.00000 0.00000 2.19230 0.00000 0.00000 0.00000 -4.38461 0.00000 0.00000 -4.38461 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10532E+00 :EFG003: EFG = -0.04482 *10**21 V / m**2 V20 TOT/SRF= -0.03882 -0.01084 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02241 0.00000 0.00000 0.02241 0.00000 0.00000 0.00000 0.02241 0.00000 0.00000 0.02241 0.00000 0.00000 0.00000 -0.04482 0.00000 0.00000 -0.04482 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51431E+00 :EFG004: EFG = 1.30496 *10**21 V / m**2 V20 TOT/SRF= 1.13013 -0.01521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65248 0.00000 0.00000 -0.65248 0.00000 0.00000 0.00000 -0.65248 0.00000 0.00000 -0.65248 0.00000 0.00000 0.00000 1.30496 0.00000 0.00000 1.30496 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 792.326 0.000 0.000 792.326 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.371 0.000 0.000 -100.371 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4159366E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4159366E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903304E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903304E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312551E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312551E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104963E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104963E-01 :DEN : DENSITY INTEGRALS = -7306.518555 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51838 0.20494 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28711 -0.51838 -0.76872 v5,v5c,v5x -0.51990 0.20494 -0.72484 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14894 0.74863 -0.59969 v5,v5c,v5x 0.14894 0.74863 -0.59969 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4909779 -3.4909779 -3.4845882 -3.4845882 -3.4815806 :EIG00006: -3.4801682 -2.5414129 -2.5386675 -2.1099403 -2.1097766 :EIG00011: -2.1089755 -2.1089751 -2.1086174 -2.1086174 -2.1085391 :EIG00016: -2.1085391 -2.1071528 -2.1071390 -1.3820543 -1.3256731 :EIG00021: -1.1457885 -1.1457885 -1.1417754 -1.1414771 -1.1414771 :EIG00026: -1.1167013 -0.4272618 -0.3423434 -0.0394123 -0.0394123 :EIG00031: -0.0338615 0.0032009 0.0697720 0.0697720 0.1104127 :EIG00036: 0.1568396 0.1957161 0.1957161 0.2383420 0.2828088 :EIG00041: 0.2828088 0.3502012 0.3761384 0.3986027 0.4223127 :EIG00046: 0.4223127 0.4445951 0.4999082 0.6152922 0.6152922 :EIG00051: 0.6699529 0.6775938 0.7193446 0.7197951 0.7793379 :EIG00056: 0.7976050 0.8167694 0.8668558 0.8668558 0.8748292 :EIG00061: 0.8778709 0.8778709 0.9235726 0.9292347 1.0158490 :EIG00066: 1.0246310 1.0246310 1.1679506 1.2417432 1.2549816 :EIG00071: 1.2549816 1.2789120 1.4460950 1.4484680 1.4513498 :EIG00076: 1.4513498 1.4624377 1.4624377 1.5028969 1.5633574 :EIG00081: 1.6046034 1.6794652 1.7255022 1.7284465 1.7284465 :EIG00086: 1.7945112 1.8118035 1.8118035 1.8269492 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181142 0.227153 2.00000000 :BAN00039: 39 0.206353 0.284264 2.00000000 :BAN00040: 40 0.227564 0.285040 2.00000000 :BAN00041: 41 0.262439 0.316956 2.00000000 :BAN00042: 42 0.284523 0.352770 2.00000000 :BAN00043: 43 0.288356 0.387799 2.00000000 :BAN00044: 44 0.291066 0.398610 2.00000000 :BAN00045: 45 0.347515 0.422799 1.91138791 :BAN00046: 46 0.347515 0.422799 1.87354768 :BAN00047: 47 0.377427 0.508901 0.11842896 :BAN00048: 48 0.377626 0.523268 0.09663545 :BAN00049: 49 0.469206 0.615292 0.00000000 :BAN00050: 50 0.469206 0.615292 0.00000000 :BAN00051: 51 0.658929 0.741084 0.00000000 :BAN00052: 52 0.675932 0.760190 0.00000000 :BAN00053: 53 0.716604 0.785617 0.00000000 Energy to separate low and high energystates: -0.11227 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89901 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49502 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.058090 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4424 6.1871 0.0280 2.1281 4.3143 0.0000 1.3066 1.2598 1.1941 2.4266 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4463 0.0732 -0.3786 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1665 0.3793 0.1996 6.1139 0.3306 0.0219 0.2469 :VZZ001: EFG INSIDE SPHERE 1 = 1.166477 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788966 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591710.0138 0.0104 0.5473 1.0444 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0839 -0.3476 0.0107 -0.5227 9.9573 -2.1086 0.0003 -2.3617 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1773 1.5810 0.2036 0.0565 0.3124 0.0101 0.3284 :VZZ002: EFG INSIDE SPHERE 2 = -4.394411 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.893031 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1839 0.0098 1.9025 3.8054 0.0000 0.0235 0.0321 0.0358 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1425 0.0056 -0.9327 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0799 0.1783 0.1360 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.031089 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346812 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3414 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1428 5.3197 0.0073 0.0096 0.1442 0.0019 0.1043 :VZZ004: EFG INSIDE SPHERE 4 = 1.323995 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.922626735 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3416155532 = 26.1822794 sum_i Sigma_oo(i)*n(i)/2= 81.9717301114 *n/2= 82.0105701198 :EORB -0.686323722538 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385357683 Ry :2S 001: 2S -59.310808234 Ry :2PP001: 2P* -51.012908482 Ry :2P 001: 2P -50.095495049 Ry :3S 001: 3S -5.979058480 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.164 0.000 0.000 -618.164 :1S 002: 1S -860.211983347 Ry :2S 002: 2S -108.345148552 Ry :2PP002: 2P* -96.701598251 Ry :2P 002: 2P -94.014327467 Ry :3S 002: 3S -13.102564742 Ry :3PP002: 3P* -9.191541700 Ry :3P 002: 3P -8.822505421 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.352 0.000 0.000 97.352 :1S 003: 1S -289.310761884 Ry :2S 003: 2S -29.514803638 Ry :2PP003: 2P* -23.843449377 Ry :2P 003: 2P -23.572413729 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777409169 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.976136 0.000000 14883.115395 14889.091531 :RTO002: 2 39.001810 0.000000 34991.542898 35030.544708 :RTO003: 3 61.134073 0.000000 6037.072166 6098.206238 :RTO004: 4 23.387023 0.000000 439.213032 462.600055 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8261331 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0571561 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7881062 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8930303 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3468120 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8280158 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0584898 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878462 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928996 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467565 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011955 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002436 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001008 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000433 :DIS : CHARGE DISTANCE ( 0.0011955 for atom 1 spin 1) 0.0003958 :BIG check (qbig,qrms,qtot) 0.399D-03 0.433D-03 0.396D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95700 DISTAN 0.0001371 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0003584 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.346D+01 :INFO : Number of Memory Steps 8 Skipping 202 :INFO : Reduction 61.7514 Expected 0.7195 Next 0.0167 All 72.1533 :INFO : Bounds 0.695D-01 0.200D+00 0.598D+01 0.695D-01 :DIRM : MEMORY 8/8 RESCALE 3.456 RED 61.751 PRED 0.719 NEXT 0.017 :INFO : DMIXM and Projections 0.695D-01 0.167D-01 :DIRP : |BROYD|= 0.839D-04 |PRATT|= 0.121D-03 ANGLE= 72.6 DEGREES :DIRB : |BROYD|= 0.147D-03 |PRATT|= 0.105D-02 ANGLE= 77.4 DEGREES MSEC1 MIXING SCHEME WITH 0.069 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8280208 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0584864 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878470 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928992 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467569 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.915013 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.162 0.000 0.000 174.162 partial forces :FOR003: 3.ATOM 3.019 0.000 0.000 -3.019 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.162 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.019 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.162000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.019000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE686:686. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39262E+00 :EFG001: EFG = 0.98002 *10**21 V / m**2 V20 TOT/SRF= 0.84872 -0.02298 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49001 0.00000 0.00000 -0.49001 0.00000 0.00000 0.00000 -0.49001 0.00000 0.00000 -0.49001 0.00000 0.00000 0.00000 0.98002 0.00000 0.00000 0.98002 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17759E+00 :EFG002: EFG = -4.38633 *10**21 V / m**2 V20 TOT/SRF= -3.79867 -0.01406 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19316 0.00000 0.00000 2.19316 0.00000 0.00000 0.00000 2.19316 0.00000 0.00000 2.19316 0.00000 0.00000 0.00000 -4.38633 0.00000 0.00000 -4.38633 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10532E+00 :EFG003: EFG = -0.04477 *10**21 V / m**2 V20 TOT/SRF= -0.03877 -0.01085 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02238 0.00000 0.00000 0.02238 0.00000 0.00000 0.00000 0.02238 0.00000 0.00000 0.02238 0.00000 0.00000 0.00000 -0.04477 0.00000 0.00000 -0.04477 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51431E+00 :EFG004: EFG = 1.30495 *10**21 V / m**2 V20 TOT/SRF= 1.13012 -0.01520 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65247 0.00000 0.00000 -0.65247 0.00000 0.00000 0.00000 -0.65247 0.00000 0.00000 -0.65247 0.00000 0.00000 0.00000 1.30495 0.00000 0.00000 1.30495 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 792.166 0.000 0.000 792.166 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.520 0.000 0.000 -100.520 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4159132E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4159132E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902989E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902989E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312578E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312578E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104953E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104953E-01 :DEN : DENSITY INTEGRALS = -7306.518561 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51838 0.20494 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28711 -0.51838 -0.76873 v5,v5c,v5x -0.51989 0.20494 -0.72484 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14894 0.74863 -0.59969 v5,v5c,v5x 0.14894 0.74863 -0.59969 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4909789 -3.4909789 -3.4845892 -3.4845892 -3.4815815 :EIG00006: -3.4801692 -2.5414119 -2.5386665 -2.1099395 -2.1097758 :EIG00011: -2.1089748 -2.1089743 -2.1086160 -2.1086160 -2.1085377 :EIG00016: -2.1085377 -2.1071512 -2.1071374 -1.3820518 -1.3256704 :EIG00021: -1.1457876 -1.1457876 -1.1417743 -1.1414762 -1.1414762 :EIG00026: -1.1167000 -0.4272606 -0.3423428 -0.0394097 -0.0394097 :EIG00031: -0.0338593 0.0032032 0.0697747 0.0697747 0.1104134 :EIG00036: 0.1568406 0.1957162 0.1957162 0.2383421 0.2828091 :EIG00041: 0.2828091 0.3502006 0.3761380 0.3986025 0.4223125 :EIG00046: 0.4223125 0.4445945 0.4999087 0.6152916 0.6152916 :EIG00051: 0.6699536 0.6775939 0.7193449 0.7197950 0.7793387 :EIG00056: 0.7976057 0.8167700 0.8668568 0.8668568 0.8748297 :EIG00061: 0.8778717 0.8778717 0.9235744 0.9292354 1.0158493 :EIG00066: 1.0246315 1.0246315 1.1679519 1.2417437 1.2549826 :EIG00071: 1.2549826 1.2789135 1.4460950 1.4484681 1.4513505 :EIG00076: 1.4513505 1.4624387 1.4624387 1.5028973 1.5633590 :EIG00081: 1.6046052 1.6794655 1.7255027 1.7284467 1.7284467 :EIG00086: 1.7945135 1.8118043 1.8118043 1.8269487 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181143 0.227153 2.00000000 :BAN00039: 39 0.206354 0.284263 2.00000000 :BAN00040: 40 0.227564 0.285040 2.00000000 :BAN00041: 41 0.262439 0.316956 2.00000000 :BAN00042: 42 0.284524 0.352770 2.00000000 :BAN00043: 43 0.288356 0.387798 2.00000000 :BAN00044: 44 0.291067 0.398610 2.00000000 :BAN00045: 45 0.347514 0.422798 1.91138762 :BAN00046: 46 0.347514 0.422798 1.87354791 :BAN00047: 47 0.377427 0.508901 0.11842991 :BAN00048: 48 0.377626 0.523268 0.09663455 :BAN00049: 49 0.469206 0.615292 0.00000000 :BAN00050: 50 0.469206 0.615292 0.00000000 :BAN00051: 51 0.658929 0.741084 0.00000000 :BAN00052: 52 0.675932 0.760190 0.00000000 :BAN00053: 53 0.716605 0.785617 0.00000000 Energy to separate low and high energystates: -0.11227 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89901 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49502 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.058094 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4424 6.1871 0.0280 2.1281 4.3143 0.0000 1.3066 1.2598 1.1941 2.4266 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4463 0.0732 -0.3786 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1665 0.3793 0.1996 6.1139 0.3306 0.0219 0.2469 :VZZ001: EFG INSIDE SPHERE 1 = 1.166467 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788964 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591710.0138 0.0104 0.5473 1.0444 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0839 -0.3476 0.0107 -0.5227 9.9573 -2.1086 0.0003 -2.3617 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1773 1.5810 0.2036 0.0565 0.3124 0.0101 0.3284 :VZZ002: EFG INSIDE SPHERE 2 = -4.394264 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.893031 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1839 0.0098 1.9025 3.8054 0.0000 0.0235 0.0321 0.0358 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1425 0.0056 -0.9327 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0799 0.1783 0.1360 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.031108 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346811 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3414 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1428 5.3197 0.0073 0.0096 0.1442 0.0019 0.1043 :VZZ004: EFG INSIDE SPHERE 4 = 1.324043 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.922551936 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3416155532 = 26.1822794 sum_i Sigma_oo(i)*n(i)/2= 81.9717301114 *n/2= 82.0105701198 :EORB -0.686323722538 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385369916 Ry :2S 001: 2S -59.310815090 Ry :2PP001: 2P* -51.012916095 Ry :2P 001: 2P -50.095502594 Ry :3S 001: 3S -5.979059604 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.060 0.000 0.000 -618.060 :1S 002: 1S -860.211981152 Ry :2S 002: 2S -108.345146672 Ry :2PP002: 2P* -96.701596311 Ry :2P 002: 2P -94.014325534 Ry :3S 002: 3S -13.102563569 Ry :3PP002: 3P* -9.191540524 Ry :3P 002: 3P -8.822504253 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.452 0.000 0.000 97.452 :1S 003: 1S -289.310760182 Ry :2S 003: 2S -29.514801993 Ry :2PP003: 2P* -23.843447710 Ry :2P 003: 2P -23.572412063 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777406820 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.976128 0.000000 14883.115403 14889.091531 :RTO002: 2 39.001801 0.000000 34991.542943 35030.544744 :RTO003: 3 61.134067 0.000000 6037.072154 6098.206221 :RTO004: 4 23.387022 0.000000 439.213033 462.600055 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8261307 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0571606 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7881043 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8930303 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3468106 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8280208 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0584864 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878470 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928992 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467569 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011874 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002415 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001017 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000426 :DIS : CHARGE DISTANCE ( 0.0011874 for atom 1 spin 1) 0.0003933 :BIG check (qbig,qrms,qtot) 0.396D-03 0.430D-03 0.393D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95707 DISTAN 0.0001349 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0003559 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.353D+01 :INFO : Number of Memory Steps 8 Skipping 203 :INFO : Reduction 0.9886 Expected 0.0167 Next 0.0093 All 0.9929 :INFO : Bounds 0.700D-01 0.200D+00 0.108D+02 0.700D-01 :DIRM : MEMORY 8/8 RESCALE 3.533 RED 0.989 PRED 0.017 NEXT 0.009 :INFO : DMIXM and Projections 0.700D-01 0.930D-02 :DIRP : |BROYD|= 0.105D-03 |PRATT|= 0.123D-03 ANGLE= 99.3 DEGREES :DIRB : |BROYD|= 0.175D-03 |PRATT|= 0.105D-02 ANGLE= 103.7 DEGREES MSEC1 MIXING SCHEME WITH 0.070 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8280147 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0584918 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878440 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928991 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467577 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.915015 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.106 0.000 0.000 174.106 partial forces :FOR003: 3.ATOM 3.068 0.000 0.000 -3.068 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.106 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.068 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.106000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.068000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE687:687. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39261E+00 :EFG001: EFG = 0.97790 *10**21 V / m**2 V20 TOT/SRF= 0.84689 -0.02298 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48895 0.00000 0.00000 -0.48895 0.00000 0.00000 0.00000 -0.48895 0.00000 0.00000 -0.48895 0.00000 0.00000 0.00000 0.97790 0.00000 0.00000 0.97790 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17759E+00 :EFG002: EFG = -4.38399 *10**21 V / m**2 V20 TOT/SRF= -3.79665 -0.01405 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19200 0.00000 0.00000 2.19200 0.00000 0.00000 0.00000 2.19200 0.00000 0.00000 2.19200 0.00000 0.00000 0.00000 -4.38399 0.00000 0.00000 -4.38399 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10532E+00 :EFG003: EFG = -0.04481 *10**21 V / m**2 V20 TOT/SRF= -0.03881 -0.01084 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02241 0.00000 0.00000 0.02241 0.00000 0.00000 0.00000 0.02241 0.00000 0.00000 0.02241 0.00000 0.00000 0.00000 -0.04481 0.00000 0.00000 -0.04481 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51431E+00 :EFG004: EFG = 1.30492 *10**21 V / m**2 V20 TOT/SRF= 1.13009 -0.01521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65246 0.00000 0.00000 -0.65246 0.00000 0.00000 0.00000 -0.65246 0.00000 0.00000 -0.65246 0.00000 0.00000 0.00000 1.30492 0.00000 0.00000 1.30492 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 792.370 0.000 0.000 792.370 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.275 0.000 0.000 -100.275 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4159418E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4159418E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903461E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903461E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312551E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312551E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104960E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104960E-01 :DEN : DENSITY INTEGRALS = -7306.518438 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51838 0.20494 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28711 -0.51838 -0.76872 v5,v5c,v5x -0.51990 0.20494 -0.72484 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14894 0.74863 -0.59969 v5,v5c,v5x 0.14894 0.74863 -0.59969 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4909773 -3.4909773 -3.4845876 -3.4845876 -3.4815788 :EIG00006: -3.4801665 -2.5414134 -2.5386679 -2.1099423 -2.1097787 :EIG00011: -2.1089776 -2.1089771 -2.1086197 -2.1086197 -2.1085413 :EIG00016: -2.1085413 -2.1071551 -2.1071413 -1.3820546 -1.3256735 :EIG00021: -1.1457890 -1.1457890 -1.1417759 -1.1414776 -1.1414776 :EIG00026: -1.1167019 -0.4272622 -0.3423439 -0.0394129 -0.0394129 :EIG00031: -0.0338619 0.0032006 0.0697715 0.0697715 0.1104129 :EIG00036: 0.1568397 0.1957166 0.1957166 0.2383425 0.2828090 :EIG00041: 0.2828090 0.3502022 0.3761392 0.3986031 0.4223134 :EIG00046: 0.4223134 0.4445955 0.4999080 0.6152924 0.6152924 :EIG00051: 0.6699527 0.6775937 0.7193446 0.7197950 0.7793374 :EIG00056: 0.7976046 0.8167690 0.8668554 0.8668554 0.8748289 :EIG00061: 0.8778705 0.8778705 0.9235720 0.9292350 1.0158489 :EIG00066: 1.0246309 1.0246309 1.1679502 1.2417428 1.2549814 :EIG00071: 1.2549814 1.2789116 1.4460950 1.4484679 1.4513499 :EIG00076: 1.4513499 1.4624374 1.4624374 1.5028966 1.5633570 :EIG00081: 1.6046028 1.6794648 1.7255024 1.7284465 1.7284465 :EIG00086: 1.7945103 1.8118032 1.8118032 1.8269499 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181142 0.227152 2.00000000 :BAN00039: 39 0.206354 0.284264 2.00000000 :BAN00040: 40 0.227564 0.285040 2.00000000 :BAN00041: 41 0.262439 0.316957 2.00000000 :BAN00042: 42 0.284524 0.352771 2.00000000 :BAN00043: 43 0.288357 0.387799 2.00000000 :BAN00044: 44 0.291066 0.398610 2.00000000 :BAN00045: 45 0.347516 0.422799 1.91138727 :BAN00046: 46 0.347516 0.422799 1.87354704 :BAN00047: 47 0.377428 0.508901 0.11842888 :BAN00048: 48 0.377627 0.523268 0.09663681 :BAN00049: 49 0.469207 0.615292 0.00000000 :BAN00050: 50 0.469207 0.615292 0.00000000 :BAN00051: 51 0.658929 0.741084 0.00000000 :BAN00052: 52 0.675932 0.760189 0.00000000 :BAN00053: 53 0.716604 0.785616 0.00000000 Energy to separate low and high energystates: -0.11227 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89901 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49502 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.058082 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4424 6.1871 0.0280 2.1281 4.3143 0.0000 1.3066 1.2598 1.1941 2.4266 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4463 0.0732 -0.3786 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1665 0.3793 0.1996 6.1139 0.3306 0.0219 0.2469 :VZZ001: EFG INSIDE SPHERE 1 = 1.166861 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788970 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591710.0138 0.0104 0.5473 1.0444 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0839 -0.3476 0.0107 -0.5227 9.9573 -2.1086 0.0003 -2.3617 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1773 1.5810 0.2036 0.0565 0.3124 0.0101 0.3284 :VZZ002: EFG INSIDE SPHERE 2 = -4.394502 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.893031 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1839 0.0098 1.9025 3.8054 0.0000 0.0235 0.0321 0.0358 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1425 0.0056 -0.9327 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0799 0.1783 0.1360 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.031073 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346812 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3414 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1428 5.3197 0.0073 0.0096 0.1442 0.0019 0.1043 :VZZ004: EFG INSIDE SPHERE 4 = 1.323977 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.922665645 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3416155532 = 26.1822794 sum_i Sigma_oo(i)*n(i)/2= 81.9717301114 *n/2= 82.0105701198 :EORB -0.686323722538 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385355646 Ry :2S 001: 2S -59.310806773 Ry :2PP001: 2P* -51.012906940 Ry :2P 001: 2P -50.095493514 Ry :3S 001: 3S -5.979057483 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.190 0.000 0.000 -618.190 :1S 002: 1S -860.211987274 Ry :2S 002: 2S -108.345152057 Ry :2PP002: 2P* -96.701601837 Ry :2P 002: 2P -94.014331043 Ry :3S 002: 3S -13.102567036 Ry :3PP002: 3P* -9.191543982 Ry :3P 002: 3P -8.822507680 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.282 0.000 0.000 97.282 :1S 003: 1S -289.310761563 Ry :2S 003: 2S -29.514803943 Ry :2PP003: 2P* -23.843449617 Ry :2P 003: 2P -23.572413972 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777409294 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.976131 0.000000 14883.115367 14889.091498 :RTO002: 2 39.001836 0.000000 34991.542922 35030.544757 :RTO003: 3 61.134075 0.000000 6037.072162 6098.206237 :RTO004: 4 23.387020 0.000000 439.213032 462.600052 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8261401 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0571480 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7881103 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8930310 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3468118 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8280147 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0584918 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878440 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928991 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467577 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012026 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002489 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001017 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000422 :DIS : CHARGE DISTANCE ( 0.0012026 for atom 1 spin 1) 0.0003988 :BIG check (qbig,qrms,qtot) 0.401D-03 0.436D-03 0.399D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95699 DISTAN 0.0001373 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0003603 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.361D+01 :INFO : Number of Memory Steps 8 Skipping 204 :INFO : Reduction 1.0150 Expected 0.0093 Next 0.0085 All 1.0125 :INFO : Bounds 0.691D-01 0.200D+00 0.118D+02 0.691D-01 :DIRM : MEMORY 8/8 RESCALE 3.613 RED 1.015 PRED 0.009 NEXT 0.009 :INFO : DMIXM and Projections 0.691D-01 0.850D-02 :DIRP : |BROYD|= 0.202D-04 |PRATT|= 0.126D-03 ANGLE= 107.0 DEGREES :DIRB : |BROYD|= 0.484D-04 |PRATT|= 0.105D-02 ANGLE= 79.1 DEGREES MSEC1 MIXING SCHEME WITH 0.069 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8280154 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0584906 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878453 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928996 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467567 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.915011 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.180 0.000 0.000 174.180 partial forces :FOR003: 3.ATOM 2.993 0.000 0.000 -2.993 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.180 partial forces :FCA003: 3.ATOM 0.000 0.000 -2.993 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.180000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -2.993000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE688:688. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39261E+00 :EFG001: EFG = 0.97892 *10**21 V / m**2 V20 TOT/SRF= 0.84777 -0.02299 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48946 0.00000 0.00000 -0.48946 0.00000 0.00000 0.00000 -0.48946 0.00000 0.00000 -0.48946 0.00000 0.00000 0.00000 0.97892 0.00000 0.00000 0.97892 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17759E+00 :EFG002: EFG = -4.38442 *10**21 V / m**2 V20 TOT/SRF= -3.79702 -0.01405 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19221 0.00000 0.00000 2.19221 0.00000 0.00000 0.00000 2.19221 0.00000 0.00000 2.19221 0.00000 0.00000 0.00000 -4.38442 0.00000 0.00000 -4.38442 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10532E+00 :EFG003: EFG = -0.04484 *10**21 V / m**2 V20 TOT/SRF= -0.03884 -0.01084 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02242 0.00000 0.00000 0.02242 0.00000 0.00000 0.00000 0.02242 0.00000 0.00000 0.02242 0.00000 0.00000 0.00000 -0.04484 0.00000 0.00000 -0.04484 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51431E+00 :EFG004: EFG = 1.30497 *10**21 V / m**2 V20 TOT/SRF= 1.13014 -0.01521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65248 0.00000 0.00000 -0.65248 0.00000 0.00000 0.00000 -0.65248 0.00000 0.00000 -0.65248 0.00000 0.00000 0.00000 1.30497 0.00000 0.00000 1.30497 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 792.359 0.000 0.000 792.359 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.328 0.000 0.000 -100.328 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4159379E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4159379E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903344E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903344E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312547E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312547E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104965E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104965E-01 :DEN : DENSITY INTEGRALS = -7306.518515 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51838 0.20494 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28711 -0.51838 -0.76872 v5,v5c,v5x -0.51990 0.20494 -0.72484 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14894 0.74863 -0.59969 v5,v5c,v5x 0.14894 0.74863 -0.59969 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4909777 -3.4909777 -3.4845880 -3.4845880 -3.4815806 :EIG00006: -3.4801682 -2.5414132 -2.5386677 -2.1099410 -2.1097773 :EIG00011: -2.1089763 -2.1089758 -2.1086182 -2.1086182 -2.1085399 :EIG00016: -2.1085399 -2.1071537 -2.1071399 -1.3820543 -1.3256731 :EIG00021: -1.1457887 -1.1457887 -1.1417757 -1.1414773 -1.1414773 :EIG00026: -1.1167016 -0.4272621 -0.3423437 -0.0394124 -0.0394124 :EIG00031: -0.0338616 0.0032010 0.0697720 0.0697720 0.1104126 :EIG00036: 0.1568395 0.1957160 0.1957160 0.2383422 0.2828087 :EIG00041: 0.2828087 0.3502012 0.3761385 0.3986029 0.4223127 :EIG00046: 0.4223127 0.4445953 0.4999081 0.6152922 0.6152922 :EIG00051: 0.6699527 0.6775938 0.7193446 0.7197952 0.7793377 :EIG00056: 0.7976048 0.8167692 0.8668556 0.8668556 0.8748291 :EIG00061: 0.8778708 0.8778708 0.9235722 0.9292346 1.0158489 :EIG00066: 1.0246309 1.0246309 1.1679505 1.2417430 1.2549814 :EIG00071: 1.2549814 1.2789117 1.4460950 1.4484679 1.4513498 :EIG00076: 1.4513498 1.4624376 1.4624376 1.5028969 1.5633570 :EIG00081: 1.6046031 1.6794651 1.7255022 1.7284465 1.7284465 :EIG00086: 1.7945108 1.8118033 1.8118033 1.8269493 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181142 0.227152 2.00000000 :BAN00039: 39 0.206353 0.284264 2.00000000 :BAN00040: 40 0.227564 0.285040 2.00000000 :BAN00041: 41 0.262439 0.316956 2.00000000 :BAN00042: 42 0.284523 0.352770 2.00000000 :BAN00043: 43 0.288356 0.387799 2.00000000 :BAN00044: 44 0.291066 0.398610 2.00000000 :BAN00045: 45 0.347515 0.422799 1.91138810 :BAN00046: 46 0.347515 0.422799 1.87354750 :BAN00047: 47 0.377427 0.508901 0.11842888 :BAN00048: 48 0.377626 0.523268 0.09663552 :BAN00049: 49 0.469206 0.615292 0.00000000 :BAN00050: 50 0.469206 0.615292 0.00000000 :BAN00051: 51 0.658929 0.741084 0.00000000 :BAN00052: 52 0.675932 0.760189 0.00000000 :BAN00053: 53 0.716604 0.785616 0.00000000 Energy to separate low and high energystates: -0.11227 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89901 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49502 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.058088 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4424 6.1871 0.0280 2.1281 4.3143 0.0000 1.3066 1.2598 1.1941 2.4266 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4463 0.0732 -0.3786 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1665 0.3793 0.1996 6.1139 0.3306 0.0219 0.2469 :VZZ001: EFG INSIDE SPHERE 1 = 1.166405 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788967 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591710.0138 0.0104 0.5473 1.0444 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0839 -0.3476 0.0107 -0.5227 9.9573 -2.1086 0.0003 -2.3617 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1773 1.5810 0.2036 0.0565 0.3124 0.0101 0.3284 :VZZ002: EFG INSIDE SPHERE 2 = -4.394454 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.893031 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1839 0.0098 1.9025 3.8054 0.0000 0.0235 0.0321 0.0358 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1425 0.0056 -0.9327 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0799 0.1783 0.1360 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.031086 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346812 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3414 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1428 5.3197 0.0073 0.0096 0.1442 0.0019 0.1043 :VZZ004: EFG INSIDE SPHERE 4 = 1.323988 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.922646341 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3416155532 = 26.1822794 sum_i Sigma_oo(i)*n(i)/2= 81.9717301114 *n/2= 82.0105701198 :EORB -0.686323722538 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385356142 Ry :2S 001: 2S -59.310807347 Ry :2PP001: 2P* -51.012907502 Ry :2P 001: 2P -50.095494077 Ry :3S 001: 3S -5.979058282 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.185 0.000 0.000 -618.185 :1S 002: 1S -860.211984688 Ry :2S 002: 2S -108.345149735 Ry :2PP002: 2P* -96.701599463 Ry :2P 002: 2P -94.014328675 Ry :3S 002: 3S -13.102565579 Ry :3PP002: 3P* -9.191542534 Ry :3P 002: 3P -8.822506250 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.324 0.000 0.000 97.324 :1S 003: 1S -289.310762303 Ry :2S 003: 2S -29.514804016 Ry :2PP003: 2P* -23.843449764 Ry :2P 003: 2P -23.572414115 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777408238 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.976137 0.000000 14883.115403 14889.091540 :RTO002: 2 39.001821 0.000000 34991.542894 35030.544715 :RTO003: 3 61.134075 0.000000 6037.072168 6098.206242 :RTO004: 4 23.387019 0.000000 439.213031 462.600050 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8261342 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0571546 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7881074 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8930305 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3468115 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8280154 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0584906 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878453 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928996 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467567 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011972 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002454 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001008 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000423 :DIS : CHARGE DISTANCE ( 0.0011972 for atom 1 spin 1) 0.0003964 :BIG check (qbig,qrms,qtot) 0.399D-03 0.434D-03 0.396D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95698 DISTAN 0.0001374 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0003587 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.371D+01 :INFO : Number of Memory Steps 8 Skipping 205 :INFO : Reduction 0.9983 Expected 0.0085 Next 0.0081 All 0.9958 :INFO : Bounds 0.694D-01 0.200D+00 0.123D+02 0.694D-01 :DIRM : MEMORY 8/8 RESCALE 3.708 RED 0.998 PRED 0.009 NEXT 0.008 :INFO : DMIXM and Projections 0.694D-01 0.811D-02 :DIRP : |BROYD|= 0.151D-04 |PRATT|= 0.130D-03 ANGLE= 89.3 DEGREES :DIRB : |BROYD|= 0.306D-04 |PRATT|= 0.105D-02 ANGLE= 108.6 DEGREES MSEC1 MIXING SCHEME WITH 0.069 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8280144 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0584909 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878457 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928993 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467569 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.915012 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.174 0.000 0.000 174.174 partial forces :FOR003: 3.ATOM 3.004 0.000 0.000 -3.004 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.174 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.004 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.174000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.004000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE689:689. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39261E+00 :EFG001: EFG = 0.97825 *10**21 V / m**2 V20 TOT/SRF= 0.84719 -0.02299 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48913 0.00000 0.00000 -0.48913 0.00000 0.00000 0.00000 -0.48913 0.00000 0.00000 -0.48913 0.00000 0.00000 0.00000 0.97825 0.00000 0.00000 0.97825 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17759E+00 :EFG002: EFG = -4.38406 *10**21 V / m**2 V20 TOT/SRF= -3.79671 -0.01405 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19203 0.00000 0.00000 2.19203 0.00000 0.00000 0.00000 2.19203 0.00000 0.00000 2.19203 0.00000 0.00000 0.00000 -4.38406 0.00000 0.00000 -4.38406 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10532E+00 :EFG003: EFG = -0.04482 *10**21 V / m**2 V20 TOT/SRF= -0.03881 -0.01084 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02241 0.00000 0.00000 0.02241 0.00000 0.00000 0.00000 0.02241 0.00000 0.00000 0.02241 0.00000 0.00000 0.00000 -0.04482 0.00000 0.00000 -0.04482 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51431E+00 :EFG004: EFG = 1.30493 *10**21 V / m**2 V20 TOT/SRF= 1.13010 -0.01521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65247 0.00000 0.00000 -0.65247 0.00000 0.00000 0.00000 -0.65247 0.00000 0.00000 -0.65247 0.00000 0.00000 0.00000 1.30493 0.00000 0.00000 1.30493 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 792.358 0.000 0.000 792.358 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.324 0.000 0.000 -100.324 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4159438E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4159438E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903415E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903415E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312549E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312549E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104962E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104962E-01 :DEN : DENSITY INTEGRALS = -7306.518547 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51838 0.20494 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28711 -0.51838 -0.76872 v5,v5c,v5x -0.51990 0.20494 -0.72484 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14894 0.74863 -0.59969 v5,v5c,v5x 0.14894 0.74863 -0.59969 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4909775 -3.4909775 -3.4845878 -3.4845878 -3.4815793 :EIG00006: -3.4801670 -2.5414133 -2.5386678 -2.1099408 -2.1097771 :EIG00011: -2.1089760 -2.1089756 -2.1086181 -2.1086181 -2.1085397 :EIG00016: -2.1085397 -2.1071535 -2.1071397 -1.3820549 -1.3256739 :EIG00021: -1.1457889 -1.1457889 -1.1417758 -1.1414774 -1.1414774 :EIG00026: -1.1167018 -0.4272619 -0.3423436 -0.0394131 -0.0394131 :EIG00031: -0.0338621 0.0032003 0.0697713 0.0697713 0.1104128 :EIG00036: 0.1568395 0.1957164 0.1957164 0.2383422 0.2828090 :EIG00041: 0.2828090 0.3502019 0.3761390 0.3986029 0.4223132 :EIG00046: 0.4223132 0.4445953 0.4999081 0.6152925 0.6152925 :EIG00051: 0.6699527 0.6775937 0.7193446 0.7197950 0.7793376 :EIG00056: 0.7976047 0.8167691 0.8668555 0.8668555 0.8748290 :EIG00061: 0.8778706 0.8778706 0.9235722 0.9292348 1.0158490 :EIG00066: 1.0246309 1.0246309 1.1679503 1.2417430 1.2549814 :EIG00071: 1.2549814 1.2789118 1.4460951 1.4484680 1.4513498 :EIG00076: 1.4513498 1.4624375 1.4624375 1.5028967 1.5633571 :EIG00081: 1.6046030 1.6794649 1.7255022 1.7284465 1.7284465 :EIG00086: 1.7945106 1.8118033 1.8118033 1.8269496 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181142 0.227153 2.00000000 :BAN00039: 39 0.206354 0.284264 2.00000000 :BAN00040: 40 0.227564 0.285040 2.00000000 :BAN00041: 41 0.262439 0.316957 2.00000000 :BAN00042: 42 0.284524 0.352771 2.00000000 :BAN00043: 43 0.288356 0.387799 2.00000000 :BAN00044: 44 0.291066 0.398610 2.00000000 :BAN00045: 45 0.347515 0.422799 1.91138749 :BAN00046: 46 0.347515 0.422799 1.87354737 :BAN00047: 47 0.377428 0.508901 0.11842878 :BAN00048: 48 0.377627 0.523269 0.09663637 :BAN00049: 49 0.469207 0.615292 0.00000000 :BAN00050: 50 0.469207 0.615292 0.00000000 :BAN00051: 51 0.658929 0.741084 0.00000000 :BAN00052: 52 0.675932 0.760189 0.00000000 :BAN00053: 53 0.716604 0.785616 0.00000000 Energy to separate low and high energystates: -0.11227 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89901 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49502 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.058085 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4424 6.1871 0.0280 2.1281 4.3143 0.0000 1.3066 1.2598 1.1941 2.4266 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4463 0.0732 -0.3786 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1665 0.3793 0.1996 6.1139 0.3306 0.0219 0.2469 :VZZ001: EFG INSIDE SPHERE 1 = 1.166742 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788967 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591710.0138 0.0104 0.5473 1.0444 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0839 -0.3476 0.0107 -0.5227 9.9573 -2.1086 0.0003 -2.3617 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1773 1.5810 0.2036 0.0565 0.3124 0.0101 0.3284 :VZZ002: EFG INSIDE SPHERE 2 = -4.394459 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.893031 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1839 0.0098 1.9025 3.8054 0.0000 0.0235 0.0321 0.0358 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1425 0.0056 -0.9327 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0799 0.1783 0.1360 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.031081 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346812 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3414 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1428 5.3197 0.0073 0.0096 0.1442 0.0019 0.1043 :VZZ004: EFG INSIDE SPHERE 4 = 1.323981 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.922641513 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3416155532 = 26.1822794 sum_i Sigma_oo(i)*n(i)/2= 81.9717301114 *n/2= 82.0105701198 :EORB -0.686323722538 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385354463 Ry :2S 001: 2S -59.310806247 Ry :2PP001: 2P* -51.012906325 Ry :2P 001: 2P -50.095492907 Ry :3S 001: 3S -5.979057731 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.184 0.000 0.000 -618.184 :1S 002: 1S -860.211984496 Ry :2S 002: 2S -108.345149577 Ry :2PP002: 2P* -96.701599301 Ry :2P 002: 2P -94.014328514 Ry :3S 002: 3S -13.102565376 Ry :3PP002: 3P* -9.191542331 Ry :3P 002: 3P -8.822506045 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.318 0.000 0.000 97.318 :1S 003: 1S -289.310761922 Ry :2S 003: 2S -29.514803971 Ry :2PP003: 2P* -23.843449681 Ry :2P 003: 2P -23.572414034 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777410248 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.976137 0.000000 14883.115367 14889.091504 :RTO002: 2 39.001816 0.000000 34991.542903 35030.544719 :RTO003: 3 61.134075 0.000000 6037.072165 6098.206240 :RTO004: 4 23.387024 0.000000 439.213033 462.600056 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8261375 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0571515 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7881078 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8930306 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3468125 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8280144 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0584909 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878457 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928993 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467569 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012003 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002454 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001012 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000436 :DIS : CHARGE DISTANCE ( 0.0012003 for atom 1 spin 1) 0.0003976 :BIG check (qbig,qrms,qtot) 0.400D-03 0.435D-03 0.398D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95699 DISTAN 0.0001375 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0003598 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.376D+01 :INFO : Number of Memory Steps 8 Skipping 206 :INFO : Reduction 1.0018 Expected 0.0081 Next 0.0092 All 1.0028 :INFO : Bounds 0.692D-01 0.200D+00 0.109D+02 0.692D-01 :DIRM : MEMORY 8/8 RESCALE 3.764 RED 1.002 PRED 0.008 NEXT 0.009 :INFO : DMIXM and Projections 0.692D-01 0.919D-02 :DIRP : |BROYD|= 0.973D-05 |PRATT|= 0.132D-03 ANGLE= 75.9 DEGREES :DIRB : |BROYD|= 0.428D-04 |PRATT|= 0.105D-02 ANGLE= 59.7 DEGREES MSEC1 MIXING SCHEME WITH 0.069 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8280171 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0584898 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878457 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928997 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467563 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.915011 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.174 0.000 0.000 174.174 partial forces :FOR003: 3.ATOM 3.006 0.000 0.000 -3.006 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.174 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.006 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.174000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.006000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE690:690. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39261E+00 :EFG001: EFG = 0.97868 *10**21 V / m**2 V20 TOT/SRF= 0.84756 -0.02298 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48934 0.00000 0.00000 -0.48934 0.00000 0.00000 0.00000 -0.48934 0.00000 0.00000 -0.48934 0.00000 0.00000 0.00000 0.97868 0.00000 0.00000 0.97868 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17759E+00 :EFG002: EFG = -4.38414 *10**21 V / m**2 V20 TOT/SRF= -3.79678 -0.01405 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19207 0.00000 0.00000 2.19207 0.00000 0.00000 0.00000 2.19207 0.00000 0.00000 2.19207 0.00000 0.00000 0.00000 -4.38414 0.00000 0.00000 -4.38414 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10532E+00 :EFG003: EFG = -0.04484 *10**21 V / m**2 V20 TOT/SRF= -0.03883 -0.01084 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02242 0.00000 0.00000 0.02242 0.00000 0.00000 0.00000 0.02242 0.00000 0.00000 0.02242 0.00000 0.00000 0.00000 -0.04484 0.00000 0.00000 -0.04484 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51431E+00 :EFG004: EFG = 1.30497 *10**21 V / m**2 V20 TOT/SRF= 1.13013 -0.01521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65248 0.00000 0.00000 -0.65248 0.00000 0.00000 0.00000 -0.65248 0.00000 0.00000 -0.65248 0.00000 0.00000 0.00000 1.30497 0.00000 0.00000 1.30497 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 792.368 0.000 0.000 792.368 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.322 0.000 0.000 -100.322 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4159394E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4159394E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903401E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903401E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312547E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312547E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104965E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104965E-01 :DEN : DENSITY INTEGRALS = -7306.518531 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51838 0.20494 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28711 -0.51838 -0.76872 v5,v5c,v5x -0.51990 0.20494 -0.72484 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14894 0.74863 -0.59969 v5,v5c,v5x 0.14894 0.74863 -0.59969 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4909779 -3.4909779 -3.4845882 -3.4845882 -3.4815811 :EIG00006: -3.4801688 -2.5414131 -2.5386676 -2.1099406 -2.1097769 :EIG00011: -2.1089759 -2.1089754 -2.1086179 -2.1086179 -2.1085396 :EIG00016: -2.1085396 -2.1071534 -2.1071396 -1.3820552 -1.3256741 :EIG00021: -1.1457887 -1.1457887 -1.1417756 -1.1414772 -1.1414772 :EIG00026: -1.1167016 -0.4272620 -0.3423436 -0.0394133 -0.0394133 :EIG00031: -0.0338623 0.0032001 0.0697710 0.0697710 0.1104126 :EIG00036: 0.1568395 0.1957158 0.1957158 0.2383420 0.2828086 :EIG00041: 0.2828086 0.3502008 0.3761381 0.3986027 0.4223125 :EIG00046: 0.4223125 0.4445951 0.4999080 0.6152921 0.6152921 :EIG00051: 0.6699527 0.6775937 0.7193446 0.7197951 0.7793377 :EIG00056: 0.7976048 0.8167693 0.8668556 0.8668556 0.8748291 :EIG00061: 0.8778708 0.8778708 0.9235720 0.9292345 1.0158488 :EIG00066: 1.0246310 1.0246310 1.1679505 1.2417431 1.2549814 :EIG00071: 1.2549814 1.2789116 1.4460950 1.4484680 1.4513497 :EIG00076: 1.4513497 1.4624374 1.4624374 1.5028968 1.5633570 :EIG00081: 1.6046030 1.6794650 1.7255023 1.7284465 1.7284465 :EIG00086: 1.7945105 1.8118033 1.8118033 1.8269493 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181142 0.227152 2.00000000 :BAN00039: 39 0.206353 0.284263 2.00000000 :BAN00040: 40 0.227564 0.285040 2.00000000 :BAN00041: 41 0.262439 0.316956 2.00000000 :BAN00042: 42 0.284523 0.352770 2.00000000 :BAN00043: 43 0.288356 0.387798 2.00000000 :BAN00044: 44 0.291066 0.398610 2.00000000 :BAN00045: 45 0.347514 0.422798 1.91138823 :BAN00046: 46 0.347514 0.422798 1.87354771 :BAN00047: 47 0.377427 0.508901 0.11842904 :BAN00048: 48 0.377626 0.523268 0.09663502 :BAN00049: 49 0.469206 0.615292 0.00000000 :BAN00050: 50 0.469206 0.615292 0.00000000 :BAN00051: 51 0.658929 0.741084 0.00000000 :BAN00052: 52 0.675932 0.760189 0.00000000 :BAN00053: 53 0.716604 0.785616 0.00000000 Energy to separate low and high energystates: -0.11227 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89901 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49502 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.058091 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4424 6.1871 0.0280 2.1281 4.3143 0.0000 1.3066 1.2598 1.1941 2.4266 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4463 0.0732 -0.3786 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1665 0.3793 0.1996 6.1139 0.3306 0.0219 0.2469 :VZZ001: EFG INSIDE SPHERE 1 = 1.166311 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788966 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591710.0138 0.0104 0.5473 1.0444 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0839 -0.3476 0.0107 -0.5227 9.9573 -2.1086 0.0003 -2.3617 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1773 1.5810 0.2036 0.0565 0.3124 0.0101 0.3284 :VZZ002: EFG INSIDE SPHERE 2 = -4.394444 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.893030 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1839 0.0098 1.9025 3.8054 0.0000 0.0235 0.0321 0.0358 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1425 0.0056 -0.9327 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0799 0.1783 0.1360 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.031084 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346813 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3414 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1428 5.3197 0.0073 0.0096 0.1442 0.0019 0.1043 :VZZ004: EFG INSIDE SPHERE 4 = 1.323982 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.922660019 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3416155532 = 26.1822794 sum_i Sigma_oo(i)*n(i)/2= 81.9717301114 *n/2= 82.0105701198 :EORB -0.686323722538 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385354132 Ry :2S 001: 2S -59.310806621 Ry :2PP001: 2P* -51.012906608 Ry :2P 001: 2P -50.095493198 Ry :3S 001: 3S -5.979058603 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.192 0.000 0.000 -618.192 :1S 002: 1S -860.211984206 Ry :2S 002: 2S -108.345149289 Ry :2PP002: 2P* -96.701599011 Ry :2P 002: 2P -94.014328224 Ry :3S 002: 3S -13.102565214 Ry :3PP002: 3P* -9.191542171 Ry :3P 002: 3P -8.822505889 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.319 0.000 0.000 97.319 :1S 003: 1S -289.310762089 Ry :2S 003: 2S -29.514803924 Ry :2PP003: 2P* -23.843449659 Ry :2P 003: 2P -23.572414011 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777410402 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.976138 0.000000 14883.115377 14889.091515 :RTO002: 2 39.001815 0.000000 34991.542888 35030.544703 :RTO003: 3 61.134073 0.000000 6037.072167 6098.206240 :RTO004: 4 23.387024 0.000000 439.213032 462.600057 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8261296 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0571575 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7881063 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8930300 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3468126 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8280171 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0584898 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878457 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928997 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467563 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011938 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002441 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001003 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000440 :DIS : CHARGE DISTANCE ( 0.0011938 for atom 1 spin 1) 0.0003955 :BIG check (qbig,qrms,qtot) 0.398D-03 0.433D-03 0.396D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95698 DISTAN 0.0001371 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0003579 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.385D+01 :INFO : Number of Memory Steps 8 Skipping 207 :INFO : Reduction 0.9957 Expected 0.0092 Next 0.0074 All 0.9948 :INFO : Bounds 0.696D-01 0.200D+00 0.135D+02 0.696D-01 :DIRM : MEMORY 8/8 RESCALE 3.850 RED 0.996 PRED 0.009 NEXT 0.007 :INFO : DMIXM and Projections 0.696D-01 0.742D-02 :DIRP : |BROYD|= 0.334D-04 |PRATT|= 0.135D-03 ANGLE= 103.1 DEGREES :DIRB : |BROYD|= 0.140D-03 |PRATT|= 0.105D-02 ANGLE= 121.3 DEGREES MSEC1 MIXING SCHEME WITH 0.070 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8280083 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0584938 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878456 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928982 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467583 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.915013 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.176 0.000 0.000 174.176 partial forces :FOR003: 3.ATOM 3.003 0.000 0.000 -3.003 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.176 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.003 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.176000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.003000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE691:691. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39261E+00 :EFG001: EFG = 0.97709 *10**21 V / m**2 V20 TOT/SRF= 0.84619 -0.02299 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48855 0.00000 0.00000 -0.48855 0.00000 0.00000 0.00000 -0.48855 0.00000 0.00000 -0.48855 0.00000 0.00000 0.00000 0.97709 0.00000 0.00000 0.97709 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17759E+00 :EFG002: EFG = -4.38389 *10**21 V / m**2 V20 TOT/SRF= -3.79656 -0.01405 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19194 0.00000 0.00000 2.19194 0.00000 0.00000 0.00000 2.19194 0.00000 0.00000 2.19194 0.00000 0.00000 0.00000 -4.38389 0.00000 0.00000 -4.38389 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10532E+00 :EFG003: EFG = -0.04478 *10**21 V / m**2 V20 TOT/SRF= -0.03878 -0.01084 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02239 0.00000 0.00000 0.02239 0.00000 0.00000 0.00000 0.02239 0.00000 0.00000 0.02239 0.00000 0.00000 0.00000 -0.04478 0.00000 0.00000 -0.04478 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51431E+00 :EFG004: EFG = 1.30485 *10**21 V / m**2 V20 TOT/SRF= 1.13003 -0.01521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65242 0.00000 0.00000 -0.65242 0.00000 0.00000 0.00000 -0.65242 0.00000 0.00000 -0.65242 0.00000 0.00000 0.00000 1.30485 0.00000 0.00000 1.30485 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 792.339 0.000 0.000 792.339 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.320 0.000 0.000 -100.320 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4159538E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4159538E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903432E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903432E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312556E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312556E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104954E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104954E-01 :DEN : DENSITY INTEGRALS = -7306.518628 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51838 0.20494 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28711 -0.51838 -0.76872 v5,v5c,v5x -0.51990 0.20494 -0.72484 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14894 0.74863 -0.59969 v5,v5c,v5x 0.14894 0.74863 -0.59969 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4909762 -3.4909762 -3.4845865 -3.4845865 -3.4815742 :EIG00006: -3.4801618 -2.5414141 -2.5386686 -2.1099408 -2.1097771 :EIG00011: -2.1089761 -2.1089756 -2.1086181 -2.1086181 -2.1085398 :EIG00016: -2.1085398 -2.1071536 -2.1071398 -1.3820548 -1.3256737 :EIG00021: -1.1457897 -1.1457897 -1.1417765 -1.1414783 -1.1414783 :EIG00026: -1.1167023 -0.4272616 -0.3423434 -0.0394130 -0.0394130 :EIG00031: -0.0338621 0.0032004 0.0697714 0.0697714 0.1104136 :EIG00036: 0.1568398 0.1957183 0.1957183 0.2383430 0.2828103 :EIG00041: 0.2828103 0.3502053 0.3761416 0.3986035 0.4223152 :EIG00046: 0.4223152 0.4445961 0.4999082 0.6152936 0.6152936 :EIG00051: 0.6699528 0.6775937 0.7193448 0.7197948 0.7793369 :EIG00056: 0.7976043 0.8167684 0.8668550 0.8668550 0.8748288 :EIG00061: 0.8778702 0.8778702 0.9235725 0.9292358 1.0158493 :EIG00066: 1.0246310 1.0246310 1.1679501 1.2417430 1.2549815 :EIG00071: 1.2549815 1.2789119 1.4460954 1.4484681 1.4513502 :EIG00076: 1.4513502 1.4624376 1.4624376 1.5028964 1.5633576 :EIG00081: 1.6046029 1.6794648 1.7255023 1.7284465 1.7284465 :EIG00086: 1.7945103 1.8118033 1.8118033 1.8269503 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181143 0.227153 2.00000000 :BAN00039: 39 0.206355 0.284266 2.00000000 :BAN00040: 40 0.227565 0.285041 2.00000000 :BAN00041: 41 0.262440 0.316958 2.00000000 :BAN00042: 42 0.284525 0.352774 2.00000000 :BAN00043: 43 0.288359 0.387802 2.00000000 :BAN00044: 44 0.291066 0.398611 2.00000000 :BAN00045: 45 0.347518 0.422801 1.91138941 :BAN00046: 46 0.347518 0.422801 1.87355250 :BAN00047: 47 0.377431 0.508902 0.11843357 :BAN00048: 48 0.377630 0.523269 0.09664349 :BAN00049: 49 0.469209 0.615294 0.00000000 :BAN00050: 50 0.469209 0.615294 0.00000000 :BAN00051: 51 0.658928 0.741084 0.00000000 :BAN00052: 52 0.675932 0.760189 0.00000000 :BAN00053: 53 0.716604 0.785616 0.00000000 Energy to separate low and high energystates: -0.11227 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89901 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49502 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.058068 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4424 6.1871 0.0280 2.1281 4.3143 0.0000 1.3066 1.2598 1.1941 2.4266 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4463 0.0732 -0.3786 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1665 0.3793 0.1996 6.1139 0.3306 0.0219 0.2469 :VZZ001: EFG INSIDE SPHERE 1 = 1.167985 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788972 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591710.0138 0.0104 0.5473 1.0444 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0839 -0.3476 0.0107 -0.5227 9.9573 -2.1086 0.0003 -2.3617 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1773 1.5810 0.2036 0.0565 0.3124 0.0101 0.3284 :VZZ002: EFG INSIDE SPHERE 2 = -4.394545 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.893033 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1839 0.0098 1.9025 3.8054 0.0000 0.0235 0.0321 0.0358 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1425 0.0056 -0.9327 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0799 0.1783 0.1360 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.031075 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346812 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3414 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1428 5.3197 0.0073 0.0096 0.1442 0.0019 0.1043 :VZZ004: EFG INSIDE SPHERE 4 = 1.323974 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.922586421 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3416155532 = 26.1822794 sum_i Sigma_oo(i)*n(i)/2= 81.9717301114 *n/2= 82.0105701198 :EORB -0.686323722538 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385353860 Ry :2S 001: 2S -59.310804469 Ry :2PP001: 2P* -51.012904702 Ry :2P 001: 2P -50.095491271 Ry :3S 001: 3S -5.979055109 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.168 0.000 0.000 -618.168 :1S 002: 1S -860.211984513 Ry :2S 002: 2S -108.345149675 Ry :2PP002: 2P* -96.701599386 Ry :2P 002: 2P -94.014328600 Ry :3S 002: 3S -13.102565442 Ry :3PP002: 3P* -9.191542394 Ry :3P 002: 3P -8.822506106 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.310 0.000 0.000 97.310 :1S 003: 1S -289.310761966 Ry :2S 003: 2S -29.514804492 Ry :2PP003: 2P* -23.843450146 Ry :2P 003: 2P -23.572414502 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777410306 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.976129 0.000000 14883.115330 14889.091460 :RTO002: 2 39.001818 0.000000 34991.542941 35030.544759 :RTO003: 3 61.134080 0.000000 6037.072160 6098.206240 :RTO004: 4 23.387024 0.000000 439.213033 462.600056 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8261589 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0571344 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7881123 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8930326 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3468124 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8280083 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0584938 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878456 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928982 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467583 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012172 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002498 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001038 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000430 :DIS : CHARGE DISTANCE ( 0.0012172 for atom 1 spin 1) 0.0004035 :BIG check (qbig,qrms,qtot) 0.406D-03 0.441D-03 0.403D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95700 DISTAN 0.0001388 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0003648 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.404D+01 :INFO : Number of Memory Steps 8 Skipping 208 :INFO : Reduction 1.0158 Expected 0.0074 Next 0.0115 All 1.0192 :INFO : Bounds 0.683D-01 0.200D+00 0.866D+01 0.683D-01 :DIRM : MEMORY 8/8 RESCALE 4.038 RED 1.016 PRED 0.007 NEXT 0.012 :INFO : DMIXM and Projections 0.683D-01 0.115D-01 :DIRP : |BROYD|= 0.546D-04 |PRATT|= 0.141D-03 ANGLE= 68.5 DEGREES :DIRB : |BROYD|= 0.147D-03 |PRATT|= 0.105D-02 ANGLE= 47.5 DEGREES MSEC1 MIXING SCHEME WITH 0.068 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8280185 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0584906 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878446 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928997 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467558 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.915008 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.171 0.000 0.000 174.171 partial forces :FOR003: 3.ATOM 3.010 0.000 0.000 -3.010 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.171 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.010 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.171000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.010000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE692:692. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39262E+00 :EFG001: EFG = 0.97966 *10**21 V / m**2 V20 TOT/SRF= 0.84841 -0.02298 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48983 0.00000 0.00000 -0.48983 0.00000 0.00000 0.00000 -0.48983 0.00000 0.00000 -0.48983 0.00000 0.00000 0.00000 0.97966 0.00000 0.00000 0.97966 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17759E+00 :EFG002: EFG = -4.38499 *10**21 V / m**2 V20 TOT/SRF= -3.79751 -0.01405 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19249 0.00000 0.00000 2.19249 0.00000 0.00000 0.00000 2.19249 0.00000 0.00000 2.19249 0.00000 0.00000 0.00000 -4.38499 0.00000 0.00000 -4.38499 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10532E+00 :EFG003: EFG = -0.04487 *10**21 V / m**2 V20 TOT/SRF= -0.03886 -0.01084 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02244 0.00000 0.00000 0.02244 0.00000 0.00000 0.00000 0.02244 0.00000 0.00000 0.02244 0.00000 0.00000 0.00000 -0.04487 0.00000 0.00000 -0.04487 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51431E+00 :EFG004: EFG = 1.30497 *10**21 V / m**2 V20 TOT/SRF= 1.13014 -0.01521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65249 0.00000 0.00000 -0.65249 0.00000 0.00000 0.00000 -0.65249 0.00000 0.00000 -0.65249 0.00000 0.00000 0.00000 1.30497 0.00000 0.00000 1.30497 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 792.328 0.000 0.000 792.328 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.337 0.000 0.000 -100.337 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4159318E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4159318E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903241E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903241E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312548E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312548E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104963E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104963E-01 :DEN : DENSITY INTEGRALS = -7306.518343 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51838 0.20494 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28711 -0.51838 -0.76873 v5,v5c,v5x -0.51990 0.20494 -0.72484 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14894 0.74863 -0.59969 v5,v5c,v5x 0.14894 0.74863 -0.59969 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4909775 -3.4909775 -3.4845878 -3.4845878 -3.4815838 :EIG00006: -3.4801715 -2.5414134 -2.5386679 -2.1099418 -2.1097781 :EIG00011: -2.1089770 -2.1089766 -2.1086187 -2.1086187 -2.1085404 :EIG00016: -2.1085404 -2.1071541 -2.1071403 -1.3820558 -1.3256748 :EIG00021: -1.1457890 -1.1457890 -1.1417759 -1.1414775 -1.1414775 :EIG00026: -1.1167019 -0.4272618 -0.3423437 -0.0394138 -0.0394138 :EIG00031: -0.0338628 0.0031994 0.0697704 0.0697704 0.1104127 :EIG00036: 0.1568402 0.1957153 0.1957153 0.2383432 0.2828083 :EIG00041: 0.2828083 0.3501993 0.3761370 0.3986037 0.4223120 :EIG00046: 0.4223120 0.4445961 0.4999080 0.6152913 0.6152913 :EIG00051: 0.6699526 0.6775932 0.7193447 0.7197945 0.7793375 :EIG00056: 0.7976045 0.8167689 0.8668555 0.8668555 0.8748288 :EIG00061: 0.8778705 0.8778705 0.9235719 0.9292343 1.0158483 :EIG00066: 1.0246310 1.0246310 1.1679506 1.2417432 1.2549816 :EIG00071: 1.2549816 1.2789115 1.4460950 1.4484678 1.4513498 :EIG00076: 1.4513498 1.4624372 1.4624372 1.5028968 1.5633570 :EIG00081: 1.6046031 1.6794647 1.7255022 1.7284464 1.7284464 :EIG00086: 1.7945107 1.8118034 1.8118034 1.8269487 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181142 0.227152 2.00000000 :BAN00039: 39 0.206353 0.284263 2.00000000 :BAN00040: 40 0.227564 0.285039 2.00000000 :BAN00041: 41 0.262439 0.316956 2.00000000 :BAN00042: 42 0.284523 0.352768 2.00000000 :BAN00043: 43 0.288355 0.387797 2.00000000 :BAN00044: 44 0.291066 0.398611 2.00000000 :BAN00045: 45 0.347514 0.422798 1.91138987 :BAN00046: 46 0.347514 0.422798 1.87354650 :BAN00047: 47 0.377426 0.508900 0.11843047 :BAN00048: 48 0.377625 0.523268 0.09663315 :BAN00049: 49 0.469206 0.615291 0.00000000 :BAN00050: 50 0.469206 0.615291 0.00000000 :BAN00051: 51 0.658929 0.741084 0.00000000 :BAN00052: 52 0.675931 0.760189 0.00000000 :BAN00053: 53 0.716604 0.785616 0.00000000 Energy to separate low and high energystates: -0.11227 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89901 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49502 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.058093 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4424 6.1871 0.0280 2.1281 4.3143 0.0000 1.3066 1.2598 1.1941 2.4266 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4463 0.0732 -0.3786 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1665 0.3793 0.1996 6.1139 0.3306 0.0219 0.2469 :VZZ001: EFG INSIDE SPHERE 1 = 1.165388 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788966 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591710.0138 0.0104 0.5473 1.0444 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0839 -0.3476 0.0107 -0.5227 9.9573 -2.1086 0.0003 -2.3617 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1773 1.5810 0.2036 0.0565 0.3124 0.0101 0.3284 :VZZ002: EFG INSIDE SPHERE 2 = -4.394365 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.893030 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1839 0.0098 1.9025 3.8054 0.0000 0.0235 0.0321 0.0358 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1425 0.0056 -0.9327 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0799 0.1783 0.1360 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.031087 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346813 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3414 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1428 5.3197 0.0073 0.0096 0.1442 0.0019 0.1043 :VZZ004: EFG INSIDE SPHERE 4 = 1.323987 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.922703207 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3416155532 = 26.1822794 sum_i Sigma_oo(i)*n(i)/2= 81.9717301114 *n/2= 82.0105701198 :EORB -0.686323722538 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385359584 Ry :2S 001: 2S -59.310810357 Ry :2PP001: 2P* -51.012910596 Ry :2P 001: 2P -50.095497163 Ry :3S 001: 3S -5.979059409 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.167 0.000 0.000 -618.167 :1S 002: 1S -860.211985982 Ry :2S 002: 2S -108.345150851 Ry :2PP002: 2P* -96.701600615 Ry :2P 002: 2P -94.014329822 Ry :3S 002: 3S -13.102566190 Ry :3PP002: 3P* -9.191543140 Ry :3P 002: 3P -8.822506846 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.327 0.000 0.000 97.327 :1S 003: 1S -289.310761939 Ry :2S 003: 2S -29.514803950 Ry :2PP003: 2P* -23.843449665 Ry :2P 003: 2P -23.572414018 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777412737 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.976129 0.000000 14883.115431 14889.091561 :RTO002: 2 39.001823 0.000000 34991.542862 35030.544685 :RTO003: 3 61.134072 0.000000 6037.072163 6098.206235 :RTO004: 4 23.387030 0.000000 439.213035 462.600065 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8261249 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0571590 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7881064 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8930297 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3468135 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8280185 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0584906 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878446 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928997 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467558 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011887 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002449 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001002 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000458 :DIS : CHARGE DISTANCE ( 0.0011887 for atom 1 spin 1) 0.0003949 :BIG check (qbig,qrms,qtot) 0.396D-03 0.431D-03 0.395D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95698 DISTAN 0.0001359 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0003557 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.443D+01 :INFO : Number of Memory Steps 8 Skipping 209 :INFO : Reduction 0.9774 Expected 0.0115 Next 0.0079 All 0.9753 :INFO : Bounds 0.700D-01 0.200D+00 0.127D+02 0.700D-01 :DIRM : MEMORY 8/8 RESCALE 4.433 RED 0.977 PRED 0.012 NEXT 0.008 :INFO : DMIXM and Projections 0.700D-01 0.788D-02 :DIRP : |BROYD|= 0.575D-04 |PRATT|= 0.155D-03 ANGLE= 111.5 DEGREES :DIRB : |BROYD|= 0.138D-03 |PRATT|= 0.106D-02 ANGLE= 132.8 DEGREES MSEC1 MIXING SCHEME WITH 0.070 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8280094 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0584927 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878462 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928986 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467578 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.915013 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.161 0.000 0.000 174.161 partial forces :FOR003: 3.ATOM 3.010 0.000 0.000 -3.010 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.161 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.010 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.161000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.010000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE693:693. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39261E+00 :EFG001: EFG = 0.97746 *10**21 V / m**2 V20 TOT/SRF= 0.84650 -0.02299 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48873 0.00000 0.00000 -0.48873 0.00000 0.00000 0.00000 -0.48873 0.00000 0.00000 -0.48873 0.00000 0.00000 0.00000 0.97746 0.00000 0.00000 0.97746 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17759E+00 :EFG002: EFG = -4.38401 *10**21 V / m**2 V20 TOT/SRF= -3.79667 -0.01405 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19201 0.00000 0.00000 2.19201 0.00000 0.00000 0.00000 2.19201 0.00000 0.00000 2.19201 0.00000 0.00000 0.00000 -4.38401 0.00000 0.00000 -4.38401 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10532E+00 :EFG003: EFG = -0.04478 *10**21 V / m**2 V20 TOT/SRF= -0.03878 -0.01084 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02239 0.00000 0.00000 0.02239 0.00000 0.00000 0.00000 0.02239 0.00000 0.00000 0.02239 0.00000 0.00000 0.00000 -0.04478 0.00000 0.00000 -0.04478 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51431E+00 :EFG004: EFG = 1.30488 *10**21 V / m**2 V20 TOT/SRF= 1.13006 -0.01521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65244 0.00000 0.00000 -0.65244 0.00000 0.00000 0.00000 -0.65244 0.00000 0.00000 -0.65244 0.00000 0.00000 0.00000 1.30488 0.00000 0.00000 1.30488 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 792.324 0.000 0.000 792.324 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.342 0.000 0.000 -100.342 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4159509E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4159509E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903414E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903414E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312555E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312555E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104956E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104956E-01 :DEN : DENSITY INTEGRALS = -7306.518659 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51838 0.20494 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28711 -0.51838 -0.76872 v5,v5c,v5x -0.51990 0.20494 -0.72484 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14894 0.74863 -0.59969 v5,v5c,v5x 0.14894 0.74863 -0.59969 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4909763 -3.4909763 -3.4845866 -3.4845866 -3.4815750 :EIG00006: -3.4801627 -2.5414137 -2.5386682 -2.1099405 -2.1097768 :EIG00011: -2.1089758 -2.1089753 -2.1086177 -2.1086177 -2.1085394 :EIG00016: -2.1085394 -2.1071532 -2.1071394 -1.3820547 -1.3256736 :EIG00021: -1.1457893 -1.1457893 -1.1417761 -1.1414779 -1.1414779 :EIG00026: -1.1167020 -0.4272616 -0.3423433 -0.0394128 -0.0394128 :EIG00031: -0.0338619 0.0032005 0.0697715 0.0697715 0.1104135 :EIG00036: 0.1568398 0.1957180 0.1957180 0.2383429 0.2828102 :EIG00041: 0.2828102 0.3502047 0.3761412 0.3986036 0.4223149 :EIG00046: 0.4223149 0.4445961 0.4999082 0.6152935 0.6152935 :EIG00051: 0.6699528 0.6775939 0.7193449 0.7197949 0.7793372 :EIG00056: 0.7976045 0.8167687 0.8668553 0.8668553 0.8748289 :EIG00061: 0.8778704 0.8778704 0.9235726 0.9292357 1.0158493 :EIG00066: 1.0246310 1.0246310 1.1679503 1.2417431 1.2549815 :EIG00071: 1.2549815 1.2789120 1.4460954 1.4484681 1.4513502 :EIG00076: 1.4513502 1.4624377 1.4624377 1.5028965 1.5633576 :EIG00081: 1.6046031 1.6794649 1.7255023 1.7284465 1.7284465 :EIG00086: 1.7945106 1.8118034 1.8118034 1.8269501 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181143 0.227153 2.00000000 :BAN00039: 39 0.206355 0.284266 2.00000000 :BAN00040: 40 0.227565 0.285041 2.00000000 :BAN00041: 41 0.262440 0.316958 2.00000000 :BAN00042: 42 0.284525 0.352774 2.00000000 :BAN00043: 43 0.288358 0.387801 2.00000000 :BAN00044: 44 0.291066 0.398611 2.00000000 :BAN00045: 45 0.347518 0.422801 1.91138585 :BAN00046: 46 0.347518 0.422801 1.87354653 :BAN00047: 47 0.377430 0.508902 0.11842821 :BAN00048: 48 0.377629 0.523269 0.09663941 :BAN00049: 49 0.469208 0.615294 0.00000000 :BAN00050: 50 0.469208 0.615294 0.00000000 :BAN00051: 51 0.658929 0.741084 0.00000000 :BAN00052: 52 0.675932 0.760189 0.00000000 :BAN00053: 53 0.716604 0.785616 0.00000000 Energy to separate low and high energystates: -0.11227 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89901 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49502 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.058071 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4424 6.1871 0.0280 2.1281 4.3143 0.0000 1.3066 1.2598 1.1941 2.4266 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4463 0.0732 -0.3786 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1665 0.3793 0.1996 6.1139 0.3306 0.0219 0.2469 :VZZ001: EFG INSIDE SPHERE 1 = 1.167727 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788971 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591710.0138 0.0104 0.5473 1.0444 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0839 -0.3476 0.0107 -0.5227 9.9573 -2.1086 0.0003 -2.3617 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1773 1.5810 0.2036 0.0565 0.3124 0.0101 0.3284 :VZZ002: EFG INSIDE SPHERE 2 = -4.394534 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.893032 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1839 0.0098 1.9025 3.8054 0.0000 0.0235 0.0321 0.0358 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1425 0.0056 -0.9327 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0799 0.1783 0.1360 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.031081 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346812 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3414 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1428 5.3197 0.0073 0.0096 0.1442 0.0019 0.1043 :VZZ004: EFG INSIDE SPHERE 4 = 1.323978 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.922579091 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3416155532 = 26.1822794 sum_i Sigma_oo(i)*n(i)/2= 81.9717301114 *n/2= 82.0105701198 :EORB -0.686323722538 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385353697 Ry :2S 001: 2S -59.310804362 Ry :2PP001: 2P* -51.012904583 Ry :2P 001: 2P -50.095491153 Ry :3S 001: 3S -5.979055410 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.160 0.000 0.000 -618.160 :1S 002: 1S -860.211984036 Ry :2S 002: 2S -108.345149214 Ry :2PP002: 2P* -96.701598922 Ry :2P 002: 2P -94.014328137 Ry :3S 002: 3S -13.102565060 Ry :3PP002: 3P* -9.191542013 Ry :3P 002: 3P -8.822505727 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.327 0.000 0.000 97.327 :1S 003: 1S -289.310761751 Ry :2S 003: 2S -29.514804113 Ry :2PP003: 2P* -23.843449785 Ry :2P 003: 2P -23.572414141 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777410288 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.976132 0.000000 14883.115331 14889.091463 :RTO002: 2 39.001812 0.000000 34991.542925 35030.544737 :RTO003: 3 61.134078 0.000000 6037.072161 6098.206238 :RTO004: 4 23.387024 0.000000 439.213033 462.600057 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8261561 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0571373 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7881111 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8930321 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3468125 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8280094 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0584927 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878462 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928986 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467578 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012151 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002482 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001031 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000434 :DIS : CHARGE DISTANCE ( 0.0012151 for atom 1 spin 1) 0.0004024 :BIG check (qbig,qrms,qtot) 0.405D-03 0.440D-03 0.402D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95700 DISTAN 0.0001386 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0003641 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.546D+01 :INFO : Number of Memory Steps 8 Skipping 210 :INFO : Reduction 1.0216 Expected 0.0079 Next 0.1704 All 1.0234 :INFO : Bounds 0.684D-01 0.200D+00 0.587D+00 0.684D-01 :DIRM : MEMORY 8/8 RESCALE 5.459 RED 1.022 PRED 0.008 NEXT 0.170 :INFO : DMIXM and Projections 0.684D-01 0.170D+00 :DIRP : |BROYD|= 0.207D-02 |PRATT|= 0.191D-03 ANGLE= 65.3 DEGREES :DIRB : |BROYD|= 0.550D-02 |PRATT|= 0.106D-02 ANGLE= 48.0 DEGREES MSEC1 MIXING SCHEME WITH 0.068 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8283791 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0583417 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878254 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929506 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466929 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.915008 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.164 0.000 0.000 174.164 partial forces :FOR003: 3.ATOM 3.015 0.000 0.000 -3.015 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.164 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.015 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.164000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.015000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE694:694. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39260E+00 :EFG001: EFG = 1.05492 *10**21 V / m**2 V20 TOT/SRF= 0.91359 -0.02275 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.52746 0.00000 0.00000 -0.52746 0.00000 0.00000 0.00000 -0.52746 0.00000 0.00000 -0.52746 0.00000 0.00000 0.00000 1.05492 0.00000 0.00000 1.05492 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17758E+00 :EFG002: EFG = -4.40471 *10**21 V / m**2 V20 TOT/SRF= -3.81459 -0.01415 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20236 0.00000 0.00000 2.20236 0.00000 0.00000 0.00000 2.20236 0.00000 0.00000 2.20236 0.00000 0.00000 0.00000 -4.40471 0.00000 0.00000 -4.40471 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10536E+00 :EFG003: EFG = -0.04725 *10**21 V / m**2 V20 TOT/SRF= -0.04092 -0.01081 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02362 0.00000 0.00000 0.02362 0.00000 0.00000 0.00000 0.02362 0.00000 0.00000 0.02362 0.00000 0.00000 0.00000 -0.04725 0.00000 0.00000 -0.04725 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51433E+00 :EFG004: EFG = 1.30873 *10**21 V / m**2 V20 TOT/SRF= 1.13340 -0.01525 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65437 0.00000 0.00000 -0.65437 0.00000 0.00000 0.00000 -0.65437 0.00000 0.00000 -0.65437 0.00000 0.00000 0.00000 1.30873 0.00000 0.00000 1.30873 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 793.418 0.000 0.000 793.418 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.617 0.000 0.000 -100.617 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153204E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153204E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3900349E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3900349E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312247E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312247E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105325E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105325E-01 :DEN : DENSITY INTEGRALS = -7306.508668 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51835 0.20493 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28712 -0.51835 -0.76877 v5,v5c,v5x -0.51990 0.20493 -0.72483 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14895 0.74867 -0.59972 v5,v5c,v5x 0.14895 0.74867 -0.59972 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4910774 -3.4910774 -3.4846884 -3.4846884 -3.4819536 :EIG00006: -3.4805417 -2.5413718 -2.5386262 -2.1099670 -2.1098034 :EIG00011: -2.1090015 -2.1090010 -2.1086382 -2.1086382 -2.1085598 :EIG00016: -2.1085598 -2.1071721 -2.1071583 -1.3820475 -1.3256702 :EIG00021: -1.1457463 -1.1457463 -1.1417409 -1.1414346 -1.1414346 :EIG00026: -1.1166697 -0.4272885 -0.3423665 -0.0394036 -0.0394036 :EIG00031: -0.0338551 0.0032093 0.0697767 0.0697767 0.1103604 :EIG00036: 0.1568213 0.1955796 0.1955796 0.2382947 0.2827101 :EIG00041: 0.2827101 0.3499578 0.3759515 0.3985521 0.4221655 :EIG00046: 0.4221655 0.4445375 0.4998967 0.6151974 0.6151974 :EIG00051: 0.6699446 0.6775801 0.7193211 0.7197956 0.7793742 :EIG00056: 0.7976263 0.8168063 0.8668772 0.8668772 0.8748392 :EIG00061: 0.8778920 0.8778920 0.9235582 0.9291667 1.0158161 :EIG00066: 1.0246294 1.0246294 1.1679628 1.2417391 1.2549801 :EIG00071: 1.2549801 1.2789137 1.4460642 1.4484476 1.4513208 :EIG00076: 1.4513208 1.4624297 1.4624297 1.5029070 1.5633256 :EIG00081: 1.6046070 1.6794636 1.7254938 1.7284392 1.7284392 :EIG00086: 1.7945369 1.8118027 1.8118027 1.8268924 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181091 0.227116 2.00000000 :BAN00039: 39 0.206235 0.284119 2.00000000 :BAN00040: 40 0.227465 0.284944 2.00000000 :BAN00041: 41 0.262366 0.316849 2.00000000 :BAN00042: 42 0.284414 0.352530 2.00000000 :BAN00043: 43 0.288185 0.387626 2.00000000 :BAN00044: 44 0.291060 0.398559 2.00000000 :BAN00045: 45 0.347322 0.422652 1.91153202 :BAN00046: 46 0.347322 0.422652 1.87360382 :BAN00047: 47 0.377204 0.508809 0.11848621 :BAN00048: 48 0.377402 0.523196 0.09637226 :BAN00049: 49 0.469068 0.615197 0.00000000 :BAN00050: 50 0.469068 0.615197 0.00000000 :BAN00051: 51 0.658943 0.741058 0.00000000 :BAN00052: 52 0.675922 0.760192 0.00000000 :BAN00053: 53 0.716584 0.785619 0.00000000 Energy to separate low and high energystates: -0.11226 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89888 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49490 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059258 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4423 6.1883 0.0280 2.1280 4.3143 0.0000 1.3073 1.2590 1.1937 2.4282 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4465 0.0732 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1664 0.3792 0.1996 6.1151 0.3304 0.0219 0.2468 :VZZ001: EFG INSIDE SPHERE 1 = 1.080278 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788681 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591410.0138 0.0104 0.5472 1.0442 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0839 -0.3476 0.0107 -0.5227 9.9573 -2.1087 0.0003 -2.3614 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1773 1.5807 0.2035 0.0565 0.3122 0.0101 0.3283 :VZZ002: EFG INSIDE SPHERE 2 = -4.387530 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892909 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1424 0.0056 -0.9327 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0961 0.0965 0.0799 0.1782 0.1359 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.031210 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346803 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3414 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1427 5.3197 0.0073 0.0096 0.1441 0.0019 0.1042 :VZZ004: EFG INSIDE SPHERE 4 = 1.324839 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.927236970 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3416155532 = 26.1822794 sum_i Sigma_oo(i)*n(i)/2= 81.9717301114 *n/2= 82.0105701198 :EORB -0.686323722538 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385548471 Ry :2S 001: 2S -59.311031714 Ry :2PP001: 2P* -51.013128383 Ry :2P 001: 2P -50.095715244 Ry :3S 001: 3S -5.979256178 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 619.009 0.000 0.000 -619.009 :1S 002: 1S -860.212018255 Ry :2S 002: 2S -108.345176843 Ry :2PP002: 2P* -96.701627663 Ry :2P 002: 2P -94.014356744 Ry :3S 002: 3S -13.102587565 Ry :3PP002: 3P* -9.191564579 Ry :3P 002: 3P -8.822528297 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.695 0.000 0.000 97.695 :1S 003: 1S -289.310750674 Ry :2S 003: 2S -29.514773088 Ry :2PP003: 2P* -23.843421127 Ry :2P 003: 2P -23.572385348 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777408761 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.976395 0.000000 14883.118601 14889.094996 :RTO002: 2 39.001970 0.000000 34991.541053 35030.543023 :RTO003: 3 61.133763 0.000000 6037.072359 6098.206122 :RTO004: 4 23.387060 0.000000 439.213053 462.600113 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8246296 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0583240 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878210 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929087 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3468028 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8283791 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0583417 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878254 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929506 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466929 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000802 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000199 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000594 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000899 :DIS : CHARGE DISTANCE ( 0.0000899 for atom 4 spin 1) 0.0000623 :BIG check (qbig,qrms,qtot) 0.300D-04 0.480D-04 0.623D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95627 DISTAN 0.0000881 :CHARG: CLM CHARGE TOTAL 4.31734 DISTAN 0.0000386 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.440D+01 :INFO : Number of Memory Steps 8 Skipping 211 :INFO : Reduction 0.4555 Expected 0.1704 Next 0.9814 All 0.1399 :INFO : Bounds 0.137D+00 0.200D+00 0.102D+00 0.102D+00 :DIRM : MEMORY 8/8 RESCALE 4.395 RED 0.455 PRED 0.170 NEXT 0.981 :INFO : DMIXM and Projections 0.102D+00 0.981D+00 :DIRP : |BROYD|= 0.165D-03 |PRATT|= 0.145D-03 ANGLE= 14.1 DEGREES :DIRB : |BROYD|= 0.263D-03 |PRATT|= 0.220D-03 ANGLE= 26.7 DEGREES MSEC1 MIXING SCHEME WITH 0.102 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8283645 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0583410 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878257 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929456 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467055 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.915287 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.409 0.000 0.000 174.409 partial forces :FOR003: 3.ATOM 2.922 0.000 0.000 -2.922 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.409 partial forces :FCA003: 3.ATOM 0.000 0.000 -2.922 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.409000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -2.922000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE695:695. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39259E+00 :EFG001: EFG = 1.05133 *10**21 V / m**2 V20 TOT/SRF= 0.91048 -0.02273 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.52567 0.00000 0.00000 -0.52567 0.00000 0.00000 0.00000 -0.52567 0.00000 0.00000 -0.52567 0.00000 0.00000 0.00000 1.05133 0.00000 0.00000 1.05133 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17757E+00 :EFG002: EFG = -4.40293 *10**21 V / m**2 V20 TOT/SRF= -3.81305 -0.01415 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20146 0.00000 0.00000 2.20146 0.00000 0.00000 0.00000 2.20146 0.00000 0.00000 2.20146 0.00000 0.00000 0.00000 -4.40293 0.00000 0.00000 -4.40293 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10537E+00 :EFG003: EFG = -0.04695 *10**21 V / m**2 V20 TOT/SRF= -0.04066 -0.01080 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02348 0.00000 0.00000 0.02348 0.00000 0.00000 0.00000 0.02348 0.00000 0.00000 0.02348 0.00000 0.00000 0.00000 -0.04695 0.00000 0.00000 -0.04695 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51434E+00 :EFG004: EFG = 1.30829 *10**21 V / m**2 V20 TOT/SRF= 1.13301 -0.01524 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65414 0.00000 0.00000 -0.65414 0.00000 0.00000 0.00000 -0.65414 0.00000 0.00000 -0.65414 0.00000 0.00000 0.00000 1.30829 0.00000 0.00000 1.30829 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 793.479 0.000 0.000 793.479 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.615 0.000 0.000 -100.615 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153648E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153648E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3900844E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3900844E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312277E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312277E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105289E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105289E-01 :DEN : DENSITY INTEGRALS = -7306.509020 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51835 0.20494 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28712 -0.51835 -0.76877 v5,v5c,v5x -0.51988 0.20494 -0.72483 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14895 0.74867 -0.59972 v5,v5c,v5x 0.14895 0.74867 -0.59972 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4910782 -3.4910782 -3.4846892 -3.4846892 -3.4819559 :EIG00006: -3.4805440 -2.5413697 -2.5386242 -2.1099702 -2.1098066 :EIG00011: -2.1090046 -2.1090042 -2.1086415 -2.1086415 -2.1085632 :EIG00016: -2.1085632 -2.1071755 -2.1071617 -1.3820314 -1.3256523 :EIG00021: -1.1457441 -1.1457441 -1.1417387 -1.1414325 -1.1414325 :EIG00026: -1.1166660 -0.4272929 -0.3423699 -0.0393878 -0.0393878 :EIG00031: -0.0338417 0.0032250 0.0697939 0.0697939 0.1103581 :EIG00036: 0.1568197 0.1955758 0.1955758 0.2382927 0.2827061 :EIG00041: 0.2827061 0.3499539 0.3759491 0.3985504 0.4221622 :EIG00046: 0.4221622 0.4445363 0.4998973 0.6151952 0.6151952 :EIG00051: 0.6699435 0.6775798 0.7193189 0.7197949 0.7793770 :EIG00056: 0.7976283 0.8168085 0.8668785 0.8668785 0.8748406 :EIG00061: 0.8778933 0.8778933 0.9235628 0.9291642 1.0158147 :EIG00066: 1.0246293 1.0246293 1.1679625 1.2417370 1.2549805 :EIG00071: 1.2549805 1.2789196 1.4460605 1.4484429 1.4513184 :EIG00076: 1.4513184 1.4624326 1.4624326 1.5029045 1.5633242 :EIG00081: 1.6046078 1.6794615 1.7254919 1.7284379 1.7284379 :EIG00086: 1.7945445 1.8118020 1.8118020 1.8268906 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181086 0.227112 2.00000000 :BAN00039: 39 0.206231 0.284117 2.00000000 :BAN00040: 40 0.227462 0.284943 2.00000000 :BAN00041: 41 0.262363 0.316847 2.00000000 :BAN00042: 42 0.284411 0.352526 2.00000000 :BAN00043: 43 0.288182 0.387624 2.00000000 :BAN00044: 44 0.291058 0.398558 2.00000000 :BAN00045: 45 0.347320 0.422649 1.91153496 :BAN00046: 46 0.347320 0.422649 1.87360539 :BAN00047: 47 0.377201 0.508808 0.11848792 :BAN00048: 48 0.377400 0.523194 0.09637173 :BAN00049: 49 0.469066 0.615195 0.00000000 :BAN00050: 50 0.469066 0.615195 0.00000000 :BAN00051: 51 0.658942 0.741057 0.00000000 :BAN00052: 52 0.675921 0.760193 0.00000000 :BAN00053: 53 0.716581 0.785620 0.00000000 Energy to separate low and high energystates: -0.11225 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89888 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49473 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059414 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4424 6.1884 0.0280 2.1280 4.3144 0.0000 1.3099 1.2573 1.1936 2.4276 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4465 0.0732 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1665 0.3793 0.1995 6.1152 0.3304 0.0219 0.2468 :VZZ001: EFG INSIDE SPHERE 1 = 0.967997 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788707 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591410.0138 0.0104 0.5472 1.0442 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0839 -0.3476 0.0107 -0.5227 9.9573 -2.1087 0.0003 -2.3614 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1773 1.5808 0.2035 0.0565 0.3123 0.0101 0.3283 :VZZ002: EFG INSIDE SPHERE 2 = -4.387549 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892875 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1424 0.0056 -0.9327 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0963 0.0965 0.0799 0.1782 0.1358 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.030381 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346779 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3414 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1425 5.3196 0.0073 0.0096 0.1440 0.0019 0.1042 :VZZ004: EFG INSIDE SPHERE 4 = 1.324451 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.927187135 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3624613679 = 26.185346455 sum_i Sigma_oo(i)*n(i)/2= 81.9909483549 *n/2= 81.961881438 :EORB -0.676102339196 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385539170 Ry :2S 001: 2S -59.311026318 Ry :2PP001: 2P* -51.013122432 Ry :2P 001: 2P -50.095709345 Ry :3S 001: 3S -5.979257166 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 619.024 0.000 0.000 -619.024 :1S 002: 1S -860.212019943 Ry :2S 002: 2S -108.345179267 Ry :2PP002: 2P* -96.701629954 Ry :2P 002: 2P -94.014359050 Ry :3S 002: 3S -13.102590825 Ry :3PP002: 3P* -9.191567839 Ry :3P 002: 3P -8.822531561 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.655 0.000 0.000 97.655 :1S 003: 1S -289.310743995 Ry :2S 003: 2S -29.514769383 Ry :2PP003: 2P* -23.843417080 Ry :2P 003: 2P -23.572381321 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777383081 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.976249 0.000000 14883.118162 14889.094411 :RTO002: 2 39.002818 0.000000 34991.541261 35030.544080 :RTO003: 3 61.133735 0.000000 6037.072332 6098.206067 :RTO004: 4 23.386982 0.000000 439.213042 462.600024 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8243800 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0584804 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878472 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928747 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467788 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8283645 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0583410 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878257 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929456 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467055 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001912 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000354 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000719 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000631 :DIS : CHARGE DISTANCE ( 0.0001912 for atom 1 spin 1) 0.0000904 :BIG check (qbig,qrms,qtot) 0.637D-04 0.766D-04 0.904D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95633 DISTAN 0.0001035 :CHARG: CLM CHARGE TOTAL 4.31734 DISTAN 0.0001997 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.434D+01 :INFO : Number of Memory Steps 8 Skipping 212 :INFO : Reduction 3.7477 Expected 0.9814 Next 0.2342 All 3.9759 :INFO : Bounds 0.509D-01 0.200D+00 0.427D+00 0.509D-01 :DIRM : MEMORY 8/8 RESCALE 4.339 RED 3.748 PRED 0.981 NEXT 0.234 :INFO : DMIXM and Projections 0.509D-01 0.234D+00 :DIRP : |BROYD|= 0.533D-04 |PRATT|= 0.843D-04 ANGLE= 82.2 DEGREES :DIRB : |BROYD|= 0.171D-03 |PRATT|= 0.435D-03 ANGLE= 50.6 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8283594 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0583452 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878269 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929459 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467023 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.905146 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.455 0.000 0.000 174.455 partial forces :FOR003: 3.ATOM 2.960 0.000 0.000 -2.960 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.455 partial forces :FCA003: 3.ATOM 0.000 0.000 -2.960 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.455000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -2.960000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE696:696. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39259E+00 :EFG001: EFG = 1.05001 *10**21 V / m**2 V20 TOT/SRF= 0.90933 -0.02275 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.52500 0.00000 0.00000 -0.52500 0.00000 0.00000 0.00000 -0.52500 0.00000 0.00000 -0.52500 0.00000 0.00000 0.00000 1.05001 0.00000 0.00000 1.05001 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17757E+00 :EFG002: EFG = -4.40321 *10**21 V / m**2 V20 TOT/SRF= -3.81330 -0.01415 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20161 0.00000 0.00000 2.20161 0.00000 0.00000 0.00000 2.20161 0.00000 0.00000 2.20161 0.00000 0.00000 0.00000 -4.40321 0.00000 0.00000 -4.40321 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10536E+00 :EFG003: EFG = -0.04698 *10**21 V / m**2 V20 TOT/SRF= -0.04069 -0.01081 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02349 0.00000 0.00000 0.02349 0.00000 0.00000 0.00000 0.02349 0.00000 0.00000 0.02349 0.00000 0.00000 0.00000 -0.04698 0.00000 0.00000 -0.04698 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51434E+00 :EFG004: EFG = 1.30834 *10**21 V / m**2 V20 TOT/SRF= 1.13306 -0.01524 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65417 0.00000 0.00000 -0.65417 0.00000 0.00000 0.00000 -0.65417 0.00000 0.00000 -0.65417 0.00000 0.00000 0.00000 1.30834 0.00000 0.00000 1.30834 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 793.410 0.000 0.000 793.410 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.628 0.000 0.000 -100.628 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153638E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153638E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3900669E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3900669E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312278E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312278E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105291E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105291E-01 :DEN : DENSITY INTEGRALS = -7306.509162 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51835 0.20494 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28712 -0.51835 -0.76877 v5,v5c,v5x -0.51989 0.20494 -0.72483 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14895 0.74867 -0.59972 v5,v5c,v5x 0.14895 0.74867 -0.59972 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4910765 -3.4910765 -3.4846875 -3.4846875 -3.4819425 :EIG00006: -3.4805306 -2.5413716 -2.5386261 -2.1099676 -2.1098040 :EIG00011: -2.1090021 -2.1090016 -2.1086390 -2.1086390 -2.1085606 :EIG00016: -2.1085606 -2.1071729 -2.1071591 -1.3820380 -1.3256595 :EIG00021: -1.1457461 -1.1457461 -1.1417404 -1.1414344 -1.1414344 :EIG00026: -1.1166683 -0.4272902 -0.3423676 -0.0393943 -0.0393943 :EIG00031: -0.0338472 0.0032185 0.0697870 0.0697870 0.1103607 :EIG00036: 0.1568201 0.1955816 0.1955816 0.2382934 0.2827108 :EIG00041: 0.2827108 0.3499634 0.3759562 0.3985509 0.4221679 :EIG00046: 0.4221679 0.4445367 0.4998974 0.6151991 0.6151991 :EIG00051: 0.6699443 0.6775805 0.7193199 0.7197954 0.7793750 :EIG00056: 0.7976270 0.8168067 0.8668774 0.8668774 0.8748399 :EIG00061: 0.8778923 0.8778923 0.9235617 0.9291675 1.0158166 :EIG00066: 1.0246293 1.0246293 1.1679621 1.2417380 1.2549805 :EIG00071: 1.2549805 1.2789175 1.4460627 1.4484455 1.4513202 :EIG00076: 1.4513202 1.4624319 1.4624319 1.5029053 1.5633259 :EIG00081: 1.6046076 1.6794626 1.7254929 1.7284387 1.7284387 :EIG00086: 1.7945409 1.8118025 1.8118025 1.8268934 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181090 0.227114 2.00000000 :BAN00039: 39 0.206236 0.284122 2.00000000 :BAN00040: 40 0.227466 0.284946 2.00000000 :BAN00041: 41 0.262366 0.316850 2.00000000 :BAN00042: 42 0.284415 0.352535 2.00000000 :BAN00043: 43 0.288188 0.387631 2.00000000 :BAN00044: 44 0.291059 0.398558 2.00000000 :BAN00045: 45 0.347326 0.422655 1.91152813 :BAN00046: 46 0.347326 0.422655 1.87360496 :BAN00047: 47 0.377209 0.508811 0.11848542 :BAN00048: 48 0.377407 0.523197 0.09638149 :BAN00049: 49 0.469070 0.615199 0.00000000 :BAN00050: 50 0.469070 0.615199 0.00000000 :BAN00051: 51 0.658942 0.741058 0.00000000 :BAN00052: 52 0.675922 0.760193 0.00000000 :BAN00053: 53 0.716583 0.785620 0.00000000 Energy to separate low and high energystates: -0.11225 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89889 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49473 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059382 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4424 6.1884 0.0280 2.1280 4.3144 0.0000 1.3099 1.2573 1.1936 2.4275 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4465 0.0732 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1665 0.3793 0.1995 6.1152 0.3304 0.0219 0.2468 :VZZ001: EFG INSIDE SPHERE 1 = 0.971570 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788713 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591510.0138 0.0104 0.5472 1.0442 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0839 -0.3476 0.0107 -0.5227 9.9573 -2.1087 0.0003 -2.3614 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1773 1.5808 0.2035 0.0565 0.3123 0.0101 0.3283 :VZZ002: EFG INSIDE SPHERE 2 = -4.387751 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892878 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1424 0.0056 -0.9327 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0963 0.0965 0.0799 0.1782 0.1358 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.030411 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346786 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3414 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1425 5.3197 0.0073 0.0096 0.1440 0.0019 0.1042 :VZZ004: EFG INSIDE SPHERE 4 = 1.324373 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.927097612 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3624613679 = 26.185346455 sum_i Sigma_oo(i)*n(i)/2= 81.9909483549 *n/2= 81.961881438 :EORB -0.676102339196 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385539881 Ry :2S 001: 2S -59.311023563 Ry :2PP001: 2P* -51.013120138 Ry :2P 001: 2P -50.095707009 Ry :3S 001: 3S -5.979251497 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.984 0.000 0.000 -618.984 :1S 002: 1S -860.212017388 Ry :2S 002: 2S -108.345176717 Ry :2PP002: 2P* -96.701627407 Ry :2P 002: 2P -94.014356504 Ry :3S 002: 3S -13.102588268 Ry :3PP002: 3P* -9.191565281 Ry :3P 002: 3P -8.822529005 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.673 0.000 0.000 97.673 :1S 003: 1S -289.310746783 Ry :2S 003: 2S -29.514771563 Ry :2PP003: 2P* -23.843419325 Ry :2P 003: 2P -23.572383562 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777393702 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.976232 0.000000 14883.118249 14889.094481 :RTO002: 2 39.002791 0.000000 34991.541240 35030.544031 :RTO003: 3 61.133742 0.000000 6037.072336 6098.206077 :RTO004: 4 23.387003 0.000000 439.213046 462.600049 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8244136 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0584483 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878532 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928774 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467856 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8283594 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0583452 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878269 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929459 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467023 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001678 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000367 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000704 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000703 :DIS : CHARGE DISTANCE ( 0.0001678 for atom 1 spin 1) 0.0000863 :BIG check (qbig,qrms,qtot) 0.559D-04 0.702D-04 0.863D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95634 DISTAN 0.0001028 :CHARG: CLM CHARGE TOTAL 4.31734 DISTAN 0.0001938 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.428D+01 :INFO : Number of Memory Steps 8 Skipping 213 :INFO : Reduction 0.9819 Expected 0.2342 Next 0.1433 All 0.9712 :INFO : Bounds 0.525D-01 0.200D+00 0.698D+00 0.525D-01 :DIRM : MEMORY 8/8 RESCALE 4.280 RED 0.982 PRED 0.234 NEXT 0.143 :INFO : DMIXM and Projections 0.525D-01 0.143D+00 :DIRP : |BROYD|= 0.528D-03 |PRATT|= 0.851D-04 ANGLE= 86.0 DEGREES :DIRB : |BROYD|= 0.101D-02 |PRATT|= 0.435D-03 ANGLE= 115.8 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8283347 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0583393 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878203 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929335 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467397 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.905137 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.426 0.000 0.000 174.426 partial forces :FOR003: 3.ATOM 2.955 0.000 0.000 -2.955 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.426 partial forces :FCA003: 3.ATOM 0.000 0.000 -2.955 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.426000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -2.955000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE697:697. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39257E+00 :EFG001: EFG = 1.04677 *10**21 V / m**2 V20 TOT/SRF= 0.90653 -0.02266 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.52338 0.00000 0.00000 -0.52338 0.00000 0.00000 0.00000 -0.52338 0.00000 0.00000 -0.52338 0.00000 0.00000 0.00000 1.04677 0.00000 0.00000 1.04677 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17756E+00 :EFG002: EFG = -4.39669 *10**21 V / m**2 V20 TOT/SRF= -3.80765 -0.01417 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19835 0.00000 0.00000 2.19835 0.00000 0.00000 0.00000 2.19835 0.00000 0.00000 2.19835 0.00000 0.00000 0.00000 -4.39669 0.00000 0.00000 -4.39669 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10537E+00 :EFG003: EFG = -0.04626 *10**21 V / m**2 V20 TOT/SRF= -0.04006 -0.01080 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02313 0.00000 0.00000 0.02313 0.00000 0.00000 0.00000 0.02313 0.00000 0.00000 0.02313 0.00000 0.00000 0.00000 -0.04626 0.00000 0.00000 -0.04626 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51436E+00 :EFG004: EFG = 1.30716 *10**21 V / m**2 V20 TOT/SRF= 1.13204 -0.01522 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65358 0.00000 0.00000 -0.65358 0.00000 0.00000 0.00000 -0.65358 0.00000 0.00000 -0.65358 0.00000 0.00000 0.00000 1.30716 0.00000 0.00000 1.30716 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 793.739 0.000 0.000 793.739 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.431 0.000 0.000 -100.431 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154943E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154943E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902822E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902822E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312333E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312333E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105211E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105211E-01 :DEN : DENSITY INTEGRALS = -7306.509909 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51833 0.20499 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28711 -0.51833 -0.76877 v5,v5c,v5x -0.51984 0.20499 -0.72483 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14895 0.74868 -0.59972 v5,v5c,v5x 0.14895 0.74868 -0.59972 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4910677 -3.4910677 -3.4846786 -3.4846786 -3.4819829 :EIG00006: -3.4805710 -2.5413649 -2.5386196 -2.1099833 -2.1098196 :EIG00011: -2.1090175 -2.1090171 -2.1086551 -2.1086551 -2.1085768 :EIG00016: -2.1085768 -2.1071895 -2.1071757 -1.3819893 -1.3256053 :EIG00021: -1.1457390 -1.1457390 -1.1417337 -1.1414275 -1.1414275 :EIG00026: -1.1166573 -0.4273057 -0.3423813 -0.0393465 -0.0393465 :EIG00031: -0.0338064 0.0032661 0.0698391 0.0698391 0.1103505 :EIG00036: 0.1568226 0.1955614 0.1955614 0.2383007 0.2826928 :EIG00041: 0.2826928 0.3499309 0.3759330 0.3985616 0.4221497 :EIG00046: 0.4221497 0.4445490 0.4998992 0.6151857 0.6151857 :EIG00051: 0.6699394 0.6775762 0.7193178 0.7197901 0.7793836 :EIG00056: 0.7976324 0.8168133 0.8668817 0.8668817 0.8748430 :EIG00061: 0.8778958 0.8778958 0.9235726 0.9291539 1.0158065 :EIG00066: 1.0246304 1.0246304 1.1679629 1.2417306 1.2549814 :EIG00071: 1.2549814 1.2789337 1.4460514 1.4484287 1.4513114 :EIG00076: 1.4513114 1.4624394 1.4624394 1.5028966 1.5633183 :EIG00081: 1.6046085 1.6794527 1.7254864 1.7284333 1.7284333 :EIG00086: 1.7945637 1.8118010 1.8118010 1.8268829 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181074 0.227101 2.00000000 :BAN00039: 39 0.206218 0.284106 2.00000000 :BAN00040: 40 0.227453 0.284936 2.00000000 :BAN00041: 41 0.262355 0.316847 2.00000000 :BAN00042: 42 0.284404 0.352506 2.00000000 :BAN00043: 43 0.288170 0.387610 2.00000000 :BAN00044: 44 0.291052 0.398569 2.00000000 :BAN00045: 45 0.347307 0.422636 1.91155896 :BAN00046: 46 0.347307 0.422636 1.87359243 :BAN00047: 47 0.377188 0.508801 0.11849597 :BAN00048: 48 0.377386 0.523189 0.09634832 :BAN00049: 49 0.469063 0.615186 0.00000000 :BAN00050: 50 0.469063 0.615186 0.00000000 :BAN00051: 51 0.658938 0.741053 0.00000000 :BAN00052: 52 0.675918 0.760192 0.00000000 :BAN00053: 53 0.716570 0.785623 0.00000000 Energy to separate low and high energystates: -0.11221 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89887 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49472 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059411 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4424 6.1884 0.0280 2.1280 4.3144 0.0000 1.3100 1.2572 1.1935 2.4277 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4465 0.0732 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1665 0.3793 0.1995 6.1152 0.3304 0.0219 0.2468 :VZZ001: EFG INSIDE SPHERE 1 = 0.957000 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788721 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591510.0138 0.0104 0.5472 1.0443 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0839 -0.3476 0.0107 -0.5227 9.9573 -2.1087 0.0003 -2.3613 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1773 1.5808 0.2035 0.0565 0.3122 0.0101 0.3283 :VZZ002: EFG INSIDE SPHERE 2 = -4.387484 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892879 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1424 0.0056 -0.9327 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0963 0.0965 0.0799 0.1782 0.1358 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.030109 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346736 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1425 5.3196 0.0074 0.0096 0.1440 0.0019 0.1042 :VZZ004: EFG INSIDE SPHERE 4 = 1.324812 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.926954824 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3624613679 = 26.185346455 sum_i Sigma_oo(i)*n(i)/2= 81.9909483549 *n/2= 81.961881438 :EORB -0.676102339196 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385493493 Ry :2S 001: 2S -59.311000747 Ry :2PP001: 2P* -51.013094047 Ry :2P 001: 2P -50.095681217 Ry :3S 001: 3S -5.979258236 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 619.141 0.000 0.000 -619.141 :1S 002: 1S -860.212031238 Ry :2S 002: 2S -108.345191724 Ry :2PP002: 2P* -96.701642183 Ry :2P 002: 2P -94.014371306 Ry :3S 002: 3S -13.102604301 Ry :3PP002: 3P* -9.191581307 Ry :3P 002: 3P -8.822545027 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.423 0.000 0.000 97.423 :1S 003: 1S -289.310727198 Ry :2S 003: 2S -29.514760827 Ry :2PP003: 2P* -23.843407600 Ry :2P 003: 2P -23.572371895 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777313810 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.976309 0.000000 14883.116886 14889.093195 :RTO002: 2 39.002976 0.000000 34991.541777 35030.544753 :RTO003: 3 61.133754 0.000000 6037.072267 6098.206021 :RTO004: 4 23.386838 0.000000 439.213010 462.599848 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8244351 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0584778 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878611 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928791 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467356 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8283347 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0583393 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878203 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929335 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467397 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001484 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000475 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000548 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000453 :DIS : CHARGE DISTANCE ( 0.0001484 for atom 1 spin 1) 0.0000740 :BIG check (qbig,qrms,qtot) 0.495D-04 0.605D-04 0.740D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95642 DISTAN 0.0001102 :CHARG: CLM CHARGE TOTAL 4.31734 DISTAN 0.0002146 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.423D+01 :INFO : Number of Memory Steps 8 Skipping 214 :INFO : Reduction 1.0902 Expected 0.1433 Next 0.1274 All 1.1063 :INFO : Bounds 0.474D-01 0.200D+00 0.785D+00 0.474D-01 :DIRM : MEMORY 8/8 RESCALE 4.231 RED 1.090 PRED 0.143 NEXT 0.127 :INFO : DMIXM and Projections 0.474D-01 0.127D+00 :DIRP : |BROYD|= 0.363D-04 |PRATT|= 0.815D-04 ANGLE= 132.8 DEGREES :DIRB : |BROYD|= 0.142D-03 |PRATT|= 0.434D-03 ANGLE= 158.0 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8283402 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0583386 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878193 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929338 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467382 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.905149 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.598 0.000 0.000 174.598 partial forces :FOR003: 3.ATOM 3.008 0.000 0.000 -3.008 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.598 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.008 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.598000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.008000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE698:698. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39257E+00 :EFG001: EFG = 1.04775 *10**21 V / m**2 V20 TOT/SRF= 0.90738 -0.02265 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.52388 0.00000 0.00000 -0.52388 0.00000 0.00000 0.00000 -0.52388 0.00000 0.00000 -0.52388 0.00000 0.00000 0.00000 1.04775 0.00000 0.00000 1.04775 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17756E+00 :EFG002: EFG = -4.39648 *10**21 V / m**2 V20 TOT/SRF= -3.80747 -0.01417 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19824 0.00000 0.00000 2.19824 0.00000 0.00000 0.00000 2.19824 0.00000 0.00000 2.19824 0.00000 0.00000 0.00000 -4.39648 0.00000 0.00000 -4.39648 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10537E+00 :EFG003: EFG = -0.04625 *10**21 V / m**2 V20 TOT/SRF= -0.04005 -0.01080 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02312 0.00000 0.00000 0.02312 0.00000 0.00000 0.00000 0.02312 0.00000 0.00000 0.02312 0.00000 0.00000 0.00000 -0.04625 0.00000 0.00000 -0.04625 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51436E+00 :EFG004: EFG = 1.30718 *10**21 V / m**2 V20 TOT/SRF= 1.13205 -0.01522 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65359 0.00000 0.00000 -0.65359 0.00000 0.00000 0.00000 -0.65359 0.00000 0.00000 -0.65359 0.00000 0.00000 0.00000 1.30718 0.00000 0.00000 1.30718 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 793.718 0.000 0.000 793.718 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.390 0.000 0.000 -100.390 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154953E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154953E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902974E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902974E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312333E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312333E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105214E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105214E-01 :DEN : DENSITY INTEGRALS = -7306.509873 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51833 0.20499 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28710 -0.51833 -0.76877 v5,v5c,v5x -0.51984 0.20499 -0.72483 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14895 0.74868 -0.59972 v5,v5c,v5x 0.14895 0.74868 -0.59972 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4910647 -3.4910647 -3.4846756 -3.4846756 -3.4819878 :EIG00006: -3.4805759 -2.5413656 -2.5386202 -2.1099829 -2.1098192 :EIG00011: -2.1090171 -2.1090166 -2.1086547 -2.1086547 -2.1085764 :EIG00016: -2.1085764 -2.1071892 -2.1071754 -1.3819926 -1.3256090 :EIG00021: -1.1457397 -1.1457397 -1.1417344 -1.1414282 -1.1414282 :EIG00026: -1.1166583 -0.4273047 -0.3423807 -0.0393498 -0.0393498 :EIG00031: -0.0338091 0.0032628 0.0698355 0.0698355 0.1103509 :EIG00036: 0.1568248 0.1955612 0.1955612 0.2383045 0.2826931 :EIG00041: 0.2826931 0.3499283 0.3759308 0.3985656 0.4221494 :EIG00046: 0.4221494 0.4445529 0.4998992 0.6151852 0.6151852 :EIG00051: 0.6699395 0.6775752 0.7193195 0.7197890 0.7793828 :EIG00056: 0.7976318 0.8168126 0.8668814 0.8668814 0.8748423 :EIG00061: 0.8778953 0.8778953 0.9235714 0.9291535 1.0158055 :EIG00066: 1.0246309 1.0246309 1.1679631 1.2417308 1.2549816 :EIG00071: 1.2549816 1.2789329 1.4460524 1.4484292 1.4513118 :EIG00076: 1.4513118 1.4624387 1.4624387 1.5028963 1.5633183 :EIG00081: 1.6046079 1.6794516 1.7254868 1.7284333 1.7284333 :EIG00086: 1.7945621 1.8118013 1.8118013 1.8268826 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181074 0.227102 2.00000000 :BAN00039: 39 0.206218 0.284106 2.00000000 :BAN00040: 40 0.227454 0.284936 2.00000000 :BAN00041: 41 0.262356 0.316849 2.00000000 :BAN00042: 42 0.284405 0.352504 2.00000000 :BAN00043: 43 0.288170 0.387608 2.00000000 :BAN00044: 44 0.291053 0.398573 2.00000000 :BAN00045: 45 0.347306 0.422636 1.91156709 :BAN00046: 46 0.347306 0.422636 1.87359521 :BAN00047: 47 0.377187 0.508801 0.11850342 :BAN00048: 48 0.377385 0.523190 0.09634687 :BAN00049: 49 0.469064 0.615185 0.00000000 :BAN00050: 50 0.469064 0.615185 0.00000000 :BAN00051: 51 0.658937 0.741053 0.00000000 :BAN00052: 52 0.675917 0.760192 0.00000000 :BAN00053: 53 0.716571 0.785623 0.00000000 Energy to separate low and high energystates: -0.11221 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89887 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49472 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059411 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4424 6.1884 0.0280 2.1280 4.3144 0.0000 1.3100 1.2571 1.1935 2.4278 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4465 0.0732 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1665 0.3793 0.1995 6.1152 0.3304 0.0219 0.2468 :VZZ001: EFG INSIDE SPHERE 1 = 0.954642 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788720 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591510.0138 0.0104 0.5472 1.0443 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0839 -0.3476 0.0107 -0.5227 9.9573 -2.1087 0.0003 -2.3613 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1773 1.5808 0.2035 0.0565 0.3122 0.0101 0.3283 :VZZ002: EFG INSIDE SPHERE 2 = -4.387535 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892879 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1424 0.0056 -0.9327 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0963 0.0965 0.0799 0.1782 0.1358 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.030106 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346739 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1425 5.3196 0.0074 0.0096 0.1440 0.0019 0.1042 :VZZ004: EFG INSIDE SPHERE 4 = 1.324780 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.926991350 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3624613679 = 26.185346455 sum_i Sigma_oo(i)*n(i)/2= 81.9909483549 *n/2= 81.961881438 :EORB -0.676102339196 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385491228 Ry :2S 001: 2S -59.310999971 Ry :2PP001: 2P* -51.013093085 Ry :2P 001: 2P -50.095680272 Ry :3S 001: 3S -5.979257969 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 619.132 0.000 0.000 -619.132 :1S 002: 1S -860.212030999 Ry :2S 002: 2S -108.345191389 Ry :2PP002: 2P* -96.701641860 Ry :2P 002: 2P -94.014370982 Ry :3S 002: 3S -13.102603919 Ry :3PP002: 3P* -9.191580927 Ry :3P 002: 3P -8.822544647 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.397 0.000 0.000 97.397 :1S 003: 1S -289.310727679 Ry :2S 003: 2S -29.514761445 Ry :2PP003: 2P* -23.843408204 Ry :2P 003: 2P -23.572372499 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777320039 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.976302 0.000000 14883.116875 14889.093177 :RTO002: 2 39.002965 0.000000 34991.541779 35030.544744 :RTO003: 3 61.133754 0.000000 6037.072267 6098.206020 :RTO004: 4 23.386850 0.000000 439.213013 462.599863 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8244310 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0584776 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878607 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928785 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467388 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8283402 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0583386 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878193 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929338 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467382 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001536 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000485 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000556 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000410 :DIS : CHARGE DISTANCE ( 0.0001536 for atom 1 spin 1) 0.0000747 :BIG check (qbig,qrms,qtot) 0.512D-04 0.620D-04 0.747D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95641 DISTAN 0.0001123 :CHARG: CLM CHARGE TOTAL 4.31734 DISTAN 0.0002195 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.418D+01 :INFO : Number of Memory Steps 8 Skipping 215 :INFO : Reduction 1.0208 Expected 0.1274 Next 0.1238 All 1.0225 :INFO : Bounds 0.464D-01 0.200D+00 0.808D+00 0.464D-01 :DIRM : MEMORY 8/8 RESCALE 4.184 RED 1.021 PRED 0.127 NEXT 0.124 :INFO : DMIXM and Projections 0.464D-01 0.124D+00 :DIRP : |BROYD|= 0.343D-05 |PRATT|= 0.803D-04 ANGLE= 149.5 DEGREES :DIRB : |BROYD|= 0.151D-04 |PRATT|= 0.434D-03 ANGLE= 159.9 DEGREES MSEC1 MIXING SCHEME WITH 0.046 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8283408 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0583386 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878192 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929339 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467379 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.905149 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.586 0.000 0.000 174.586 partial forces :FOR003: 3.ATOM 2.993 0.000 0.000 -2.993 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.586 partial forces :FCA003: 3.ATOM 0.000 0.000 -2.993 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.586000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -2.993000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE699:699. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39257E+00 :EFG001: EFG = 1.04788 *10**21 V / m**2 V20 TOT/SRF= 0.90749 -0.02265 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.52394 0.00000 0.00000 -0.52394 0.00000 0.00000 0.00000 -0.52394 0.00000 0.00000 -0.52394 0.00000 0.00000 0.00000 1.04788 0.00000 0.00000 1.04788 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17756E+00 :EFG002: EFG = -4.39647 *10**21 V / m**2 V20 TOT/SRF= -3.80746 -0.01417 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19824 0.00000 0.00000 2.19824 0.00000 0.00000 0.00000 2.19824 0.00000 0.00000 2.19824 0.00000 0.00000 0.00000 -4.39647 0.00000 0.00000 -4.39647 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10537E+00 :EFG003: EFG = -0.04625 *10**21 V / m**2 V20 TOT/SRF= -0.04005 -0.01080 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02313 0.00000 0.00000 0.02313 0.00000 0.00000 0.00000 0.02313 0.00000 0.00000 0.02313 0.00000 0.00000 0.00000 -0.04625 0.00000 0.00000 -0.04625 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51436E+00 :EFG004: EFG = 1.30719 *10**21 V / m**2 V20 TOT/SRF= 1.13206 -0.01522 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65359 0.00000 0.00000 -0.65359 0.00000 0.00000 0.00000 -0.65359 0.00000 0.00000 -0.65359 0.00000 0.00000 0.00000 1.30719 0.00000 0.00000 1.30719 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 793.715 0.000 0.000 793.715 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.386 0.000 0.000 -100.386 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154951E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154951E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902986E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902986E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312333E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312333E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105215E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105215E-01 :DEN : DENSITY INTEGRALS = -7306.509866 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51832 0.20499 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28710 -0.51832 -0.76877 v5,v5c,v5x -0.51984 0.20499 -0.72483 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14895 0.74868 -0.59972 v5,v5c,v5x 0.14895 0.74868 -0.59972 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4910644 -3.4910644 -3.4846753 -3.4846753 -3.4819882 :EIG00006: -3.4805763 -2.5413657 -2.5386203 -2.1099828 -2.1098191 :EIG00011: -2.1090170 -2.1090165 -2.1086547 -2.1086547 -2.1085763 :EIG00016: -2.1085763 -2.1071891 -2.1071753 -1.3819931 -1.3256096 :EIG00021: -1.1457398 -1.1457398 -1.1417345 -1.1414283 -1.1414283 :EIG00026: -1.1166584 -0.4273045 -0.3423806 -0.0393503 -0.0393503 :EIG00031: -0.0338095 0.0032623 0.0698349 0.0698349 0.1103509 :EIG00036: 0.1568251 0.1955613 0.1955613 0.2383048 0.2826932 :EIG00041: 0.2826932 0.3499281 0.3759306 0.3985660 0.4221495 :EIG00046: 0.4221495 0.4445533 0.4998992 0.6151852 0.6151852 :EIG00051: 0.6699395 0.6775751 0.7193196 0.7197889 0.7793826 :EIG00056: 0.7976317 0.8168125 0.8668814 0.8668814 0.8748422 :EIG00061: 0.8778952 0.8778952 0.9235712 0.9291536 1.0158055 :EIG00066: 1.0246310 1.0246310 1.1679632 1.2417308 1.2549816 :EIG00071: 1.2549816 1.2789327 1.4460525 1.4484294 1.4513119 :EIG00076: 1.4513119 1.4624386 1.4624386 1.5028963 1.5633183 :EIG00081: 1.6046078 1.6794516 1.7254868 1.7284333 1.7284333 :EIG00086: 1.7945618 1.8118013 1.8118013 1.8268826 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181075 0.227102 2.00000000 :BAN00039: 39 0.206218 0.284106 2.00000000 :BAN00040: 40 0.227454 0.284936 2.00000000 :BAN00041: 41 0.262356 0.316849 2.00000000 :BAN00042: 42 0.284405 0.352504 2.00000000 :BAN00043: 43 0.288170 0.387608 2.00000000 :BAN00044: 44 0.291054 0.398573 2.00000000 :BAN00045: 45 0.347306 0.422636 1.91156756 :BAN00046: 46 0.347306 0.422636 1.87359510 :BAN00047: 47 0.377187 0.508801 0.11850377 :BAN00048: 48 0.377385 0.523190 0.09634660 :BAN00049: 49 0.469064 0.615185 0.00000000 :BAN00050: 50 0.469064 0.615185 0.00000000 :BAN00051: 51 0.658937 0.741053 0.00000000 :BAN00052: 52 0.675916 0.760192 0.00000000 :BAN00053: 53 0.716571 0.785623 0.00000000 Energy to separate low and high energystates: -0.11221 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89888 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49472 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059411 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4424 6.1884 0.0280 2.1280 4.3144 0.0000 1.3100 1.2571 1.1935 2.4278 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4465 0.0732 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1665 0.3793 0.1995 6.1152 0.3304 0.0219 0.2468 :VZZ001: EFG INSIDE SPHERE 1 = 0.954449 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788720 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591510.0138 0.0104 0.5472 1.0443 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0839 -0.3476 0.0107 -0.5227 9.9573 -2.1087 0.0003 -2.3613 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1773 1.5808 0.2035 0.0565 0.3122 0.0101 0.3283 :VZZ002: EFG INSIDE SPHERE 2 = -4.387540 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892879 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1424 0.0056 -0.9327 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0963 0.0965 0.0799 0.1782 0.1358 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.030109 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346739 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1425 5.3196 0.0074 0.0096 0.1440 0.0019 0.1042 :VZZ004: EFG INSIDE SPHERE 4 = 1.324774 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.926996162 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3624613679 = 26.185346455 sum_i Sigma_oo(i)*n(i)/2= 81.9909483549 *n/2= 81.961881438 :EORB -0.676102339196 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385491086 Ry :2S 001: 2S -59.310999919 Ry :2PP001: 2P* -51.013093023 Ry :2P 001: 2P -50.095680210 Ry :3S 001: 3S -5.979257896 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 619.131 0.000 0.000 -619.131 :1S 002: 1S -860.212030963 Ry :2S 002: 2S -108.345191332 Ry :2PP002: 2P* -96.701641806 Ry :2P 002: 2P -94.014370928 Ry :3S 002: 3S -13.102603845 Ry :3PP002: 3P* -9.191580853 Ry :3P 002: 3P -8.822544573 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.395 0.000 0.000 97.395 :1S 003: 1S -289.310727821 Ry :2S 003: 2S -29.514761559 Ry :2PP003: 2P* -23.843408322 Ry :2P 003: 2P -23.572372616 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777320977 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.976300 0.000000 14883.116882 14889.093182 :RTO002: 2 39.002963 0.000000 34991.541774 35030.544737 :RTO003: 3 61.133753 0.000000 6037.072268 6098.206021 :RTO004: 4 23.386852 0.000000 439.213014 462.599866 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8244305 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0584773 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878608 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928785 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467393 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8283408 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0583386 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878192 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929339 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467379 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001540 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000486 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000557 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000405 :DIS : CHARGE DISTANCE ( 0.0001540 for atom 1 spin 1) 0.0000747 :BIG check (qbig,qrms,qtot) 0.513D-04 0.621D-04 0.747D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95641 DISTAN 0.0001126 :CHARG: CLM CHARGE TOTAL 4.31734 DISTAN 0.0002199 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.414D+01 :INFO : Number of Memory Steps 8 Skipping 216 :INFO : Reduction 1.0021 Expected 0.1238 Next 0.0961 All 1.0021 :INFO : Bounds 0.463D-01 0.200D+00 0.104D+01 0.463D-01 :DIRM : MEMORY 8/8 RESCALE 4.138 RED 1.002 PRED 0.124 NEXT 0.096 :INFO : DMIXM and Projections 0.463D-01 0.961D-01 :DIRP : |BROYD|= 0.450D-03 |PRATT|= 0.795D-04 ANGLE= 34.7 DEGREES :DIRB : |BROYD|= 0.144D-02 |PRATT|= 0.434D-03 ANGLE= 22.1 DEGREES MSEC1 MIXING SCHEME WITH 0.046 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8283193 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0583385 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878314 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929234 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467471 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.905149 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.584 0.000 0.000 174.584 partial forces :FOR003: 3.ATOM 2.991 0.000 0.000 -2.991 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.584 partial forces :FCA003: 3.ATOM 0.000 0.000 -2.991 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.584000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -2.991000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE700:700. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39258E+00 :EFG001: EFG = 1.03630 *10**21 V / m**2 V20 TOT/SRF= 0.89746 -0.02267 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51815 0.00000 0.00000 -0.51815 0.00000 0.00000 0.00000 -0.51815 0.00000 0.00000 -0.51815 0.00000 0.00000 0.00000 1.03630 0.00000 0.00000 1.03630 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17757E+00 :EFG002: EFG = -4.40005 *10**21 V / m**2 V20 TOT/SRF= -3.81055 -0.01419 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20002 0.00000 0.00000 2.20002 0.00000 0.00000 0.00000 2.20002 0.00000 0.00000 2.20002 0.00000 0.00000 0.00000 -4.40005 0.00000 0.00000 -4.40005 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10537E+00 :EFG003: EFG = -0.04563 *10**21 V / m**2 V20 TOT/SRF= -0.03952 -0.01080 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02282 0.00000 0.00000 0.02282 0.00000 0.00000 0.00000 0.02282 0.00000 0.00000 0.02282 0.00000 0.00000 0.00000 -0.04563 0.00000 0.00000 -0.04563 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51437E+00 :EFG004: EFG = 1.30649 *10**21 V / m**2 V20 TOT/SRF= 1.13145 -0.01521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65324 0.00000 0.00000 -0.65324 0.00000 0.00000 0.00000 -0.65324 0.00000 0.00000 -0.65324 0.00000 0.00000 0.00000 1.30649 0.00000 0.00000 1.30649 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 793.310 0.000 0.000 793.310 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.682 0.000 0.000 -100.682 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154731E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154731E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901566E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901566E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312459E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312459E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105135E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105135E-01 :DEN : DENSITY INTEGRALS = -7306.510756 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51833 0.20500 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28711 -0.51833 -0.76878 v5,v5c,v5x -0.51984 0.20500 -0.72483 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14895 0.74868 -0.59972 v5,v5c,v5x 0.14895 0.74868 -0.59972 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4910744 -3.4910744 -3.4846853 -3.4846853 -3.4819467 :EIG00006: -3.4805348 -2.5413670 -2.5386218 -2.1099750 -2.1098113 :EIG00011: -2.1090092 -2.1090087 -2.1086450 -2.1086450 -2.1085667 :EIG00016: -2.1085667 -2.1071787 -2.1071649 -1.3819851 -1.3256005 :EIG00021: -1.1457411 -1.1457411 -1.1417353 -1.1414298 -1.1414298 :EIG00026: -1.1166582 -0.4273003 -0.3423764 -0.0393419 -0.0393419 :EIG00031: -0.0338024 0.0032698 0.0698437 0.0698437 0.1103583 :EIG00036: 0.1568204 0.1955719 0.1955719 0.2382940 0.2827011 :EIG00041: 0.2827011 0.3499529 0.3759507 0.3985513 0.4221597 :EIG00046: 0.4221597 0.4445395 0.4999013 0.6151923 0.6151923 :EIG00051: 0.6699418 0.6775780 0.7193148 0.7197897 0.7793827 :EIG00056: 0.7976320 0.8168116 0.8668809 0.8668809 0.8748440 :EIG00061: 0.8778951 0.8778951 0.9235799 0.9291616 1.0158104 :EIG00066: 1.0246316 1.0246316 1.1679625 1.2417332 1.2549847 :EIG00071: 1.2549847 1.2789397 1.4460512 1.4484297 1.4513140 :EIG00076: 1.4513140 1.4624427 1.4624427 1.5028957 1.5633251 :EIG00081: 1.6046119 1.6794533 1.7254871 1.7284343 1.7284343 :EIG00086: 1.7945677 1.8118034 1.8118034 1.8268877 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181077 0.227103 2.00000000 :BAN00039: 39 0.206227 0.284117 2.00000000 :BAN00040: 40 0.227459 0.284945 2.00000000 :BAN00041: 41 0.262358 0.316847 2.00000000 :BAN00042: 42 0.284408 0.352527 2.00000000 :BAN00043: 43 0.288183 0.387626 2.00000000 :BAN00044: 44 0.291056 0.398558 2.00000000 :BAN00045: 45 0.347322 0.422646 1.91153446 :BAN00046: 46 0.347322 0.422646 1.87359736 :BAN00047: 47 0.377203 0.508807 0.11849186 :BAN00048: 48 0.377402 0.523194 0.09637631 :BAN00049: 49 0.469069 0.615192 0.00000000 :BAN00050: 50 0.469069 0.615192 0.00000000 :BAN00051: 51 0.658936 0.741055 0.00000000 :BAN00052: 52 0.675919 0.760192 0.00000000 :BAN00053: 53 0.716573 0.785624 0.00000000 Energy to separate low and high energystates: -0.11220 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89888 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49473 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059363 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4424 6.1884 0.0280 2.1280 4.3144 0.0000 1.3099 1.2573 1.1936 2.4276 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4465 0.0732 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1665 0.3793 0.1995 6.1152 0.3304 0.0219 0.2468 :VZZ001: EFG INSIDE SPHERE 1 = 0.970016 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788721 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591510.0138 0.0104 0.5472 1.0443 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0839 -0.3476 0.0107 -0.5227 9.9573 -2.1087 0.0003 -2.3614 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1773 1.5808 0.2035 0.0565 0.3123 0.0101 0.3283 :VZZ002: EFG INSIDE SPHERE 2 = -4.387186 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892888 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1424 0.0056 -0.9327 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0963 0.0965 0.0799 0.1782 0.1358 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.030038 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346736 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1425 5.3196 0.0074 0.0096 0.1440 0.0019 0.1042 :VZZ004: EFG INSIDE SPHERE 4 = 1.324853 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.926463534 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3624613679 = 26.185346455 sum_i Sigma_oo(i)*n(i)/2= 81.9909483549 *n/2= 81.961881438 :EORB -0.676102339196 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385508246 Ry :2S 001: 2S -59.311003931 Ry :2PP001: 2P* -51.013098877 Ry :2P 001: 2P -50.095685900 Ry :3S 001: 3S -5.979250618 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.836 0.000 0.000 -618.836 :1S 002: 1S -860.212015883 Ry :2S 002: 2S -108.345178860 Ry :2PP002: 2P* -96.701628903 Ry :2P 002: 2P -94.014358078 Ry :3S 002: 3S -13.102594551 Ry :3PP002: 3P* -9.191571558 Ry :3P 002: 3P -8.822535311 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.553 0.000 0.000 97.553 :1S 003: 1S -289.310721780 Ry :2S 003: 2S -29.514759458 Ry :2PP003: 2P* -23.843405724 Ry :2P 003: 2P -23.572370047 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777317221 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.976283 0.000000 14883.115697 14889.091980 :RTO002: 2 39.002877 0.000000 34991.542700 35030.545577 :RTO003: 3 61.133767 0.000000 6037.072103 6098.205870 :RTO004: 4 23.386857 0.000000 439.213016 462.599874 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8245133 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0584290 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878613 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928882 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467360 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8283193 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0583385 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878314 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929234 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467471 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001076 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000336 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000327 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000287 :DIS : CHARGE DISTANCE ( 0.0001076 for atom 1 spin 1) 0.0000507 :BIG check (qbig,qrms,qtot) 0.359D-04 0.427D-04 0.507D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95673 DISTAN 0.0000866 :CHARG: CLM CHARGE TOTAL 4.31734 DISTAN 0.0001770 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.410D+01 :INFO : Number of Memory Steps 8 Skipping 217 :INFO : Reduction 0.7873 Expected 0.0961 Next 0.0839 All 0.8036 :INFO : Bounds 0.576D-01 0.200D+00 0.119D+01 0.576D-01 :DIRM : MEMORY 8/8 RESCALE 4.101 RED 0.787 PRED 0.096 NEXT 0.084 :INFO : DMIXM and Projections 0.576D-01 0.839D-01 :DIRP : |BROYD|= 0.293D-03 |PRATT|= 0.754D-04 ANGLE= 53.5 DEGREES :DIRB : |BROYD|= 0.778D-03 |PRATT|= 0.434D-03 ANGLE= 35.4 DEGREES MSEC1 MIXING SCHEME WITH 0.058 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8283254 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0583317 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878372 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929170 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467515 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.905139 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.474 0.000 0.000 174.474 partial forces :FOR003: 3.ATOM 3.129 0.000 0.000 -3.129 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.474 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.129 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.474000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.129000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE701:701. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39258E+00 :EFG001: EFG = 1.03086 *10**21 V / m**2 V20 TOT/SRF= 0.89275 -0.02265 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51543 0.00000 0.00000 -0.51543 0.00000 0.00000 0.00000 -0.51543 0.00000 0.00000 -0.51543 0.00000 0.00000 0.00000 1.03086 0.00000 0.00000 1.03086 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17757E+00 :EFG002: EFG = -4.40198 *10**21 V / m**2 V20 TOT/SRF= -3.81223 -0.01421 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20099 0.00000 0.00000 2.20099 0.00000 0.00000 0.00000 2.20099 0.00000 0.00000 2.20099 0.00000 0.00000 0.00000 -4.40198 0.00000 0.00000 -4.40198 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10537E+00 :EFG003: EFG = -0.04513 *10**21 V / m**2 V20 TOT/SRF= -0.03908 -0.01079 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02256 0.00000 0.00000 0.02256 0.00000 0.00000 0.00000 0.02256 0.00000 0.00000 0.02256 0.00000 0.00000 0.00000 -0.04513 0.00000 0.00000 -0.04513 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51438E+00 :EFG004: EFG = 1.30601 *10**21 V / m**2 V20 TOT/SRF= 1.13104 -0.01520 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65300 0.00000 0.00000 -0.65300 0.00000 0.00000 0.00000 -0.65300 0.00000 0.00000 -0.65300 0.00000 0.00000 0.00000 1.30601 0.00000 0.00000 1.30601 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 793.076 0.000 0.000 793.076 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.764 0.000 0.000 -100.764 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154538E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154538E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3900957E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3900957E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312550E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312550E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105087E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105087E-01 :DEN : DENSITY INTEGRALS = -7306.511076 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51833 0.20500 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28711 -0.51833 -0.76878 v5,v5c,v5x -0.51983 0.20500 -0.72484 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14896 0.74868 -0.59972 v5,v5c,v5x 0.14896 0.74868 -0.59972 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4910793 -3.4910793 -3.4846903 -3.4846903 -3.4819391 :EIG00006: -3.4805272 -2.5413673 -2.5386220 -2.1099705 -2.1098069 :EIG00011: -2.1090047 -2.1090042 -2.1086394 -2.1086394 -2.1085611 :EIG00016: -2.1085611 -2.1071728 -2.1071590 -1.3819828 -1.3255980 :EIG00021: -1.1457414 -1.1457414 -1.1417354 -1.1414300 -1.1414300 :EIG00026: -1.1166580 -0.4272974 -0.3423739 -0.0393392 -0.0393392 :EIG00031: -0.0338000 0.0032718 0.0698462 0.0698462 0.1103618 :EIG00036: 0.1568200 0.1955735 0.1955735 0.2382912 0.2827030 :EIG00041: 0.2827030 0.3499568 0.3759543 0.3985460 0.4221608 :EIG00046: 0.4221608 0.4445348 0.4999026 0.6151931 0.6151931 :EIG00051: 0.6699431 0.6775777 0.7193132 0.7197881 0.7793830 :EIG00056: 0.7976323 0.8168116 0.8668811 0.8668811 0.8748447 :EIG00061: 0.8778951 0.8778951 0.9235842 0.9291638 1.0158109 :EIG00066: 1.0246331 1.0246331 1.1679626 1.2417345 1.2549872 :EIG00071: 1.2549872 1.2789445 1.4460504 1.4484293 1.4513147 :EIG00076: 1.4513147 1.4624445 1.4624445 1.5028943 1.5633282 :EIG00081: 1.6046137 1.6794518 1.7254875 1.7284346 1.7284346 :EIG00086: 1.7945708 1.8118054 1.8118054 1.8268891 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181078 0.227103 2.00000000 :BAN00039: 39 0.206228 0.284118 2.00000000 :BAN00040: 40 0.227459 0.284947 2.00000000 :BAN00041: 41 0.262358 0.316846 2.00000000 :BAN00042: 42 0.284408 0.352530 2.00000000 :BAN00043: 43 0.288185 0.387630 2.00000000 :BAN00044: 44 0.291058 0.398553 2.00000000 :BAN00045: 45 0.347324 0.422648 1.91152632 :BAN00046: 46 0.347324 0.422648 1.87359897 :BAN00047: 47 0.377205 0.508808 0.11849272 :BAN00048: 48 0.377404 0.523195 0.09638199 :BAN00049: 49 0.469069 0.615193 0.00000000 :BAN00050: 50 0.469069 0.615193 0.00000000 :BAN00051: 51 0.658935 0.741055 0.00000000 :BAN00052: 52 0.675919 0.760193 0.00000000 :BAN00053: 53 0.716573 0.785624 0.00000000 Energy to separate low and high energystates: -0.11220 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89888 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49473 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059368 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4424 6.1884 0.0280 2.1280 4.3144 0.0000 1.3099 1.2573 1.1936 2.4275 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4465 0.0732 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1665 0.3793 0.1995 6.1152 0.3304 0.0219 0.2468 :VZZ001: EFG INSIDE SPHERE 1 = 0.973845 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788712 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591410.0138 0.0104 0.5472 1.0442 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0839 -0.3476 0.0107 -0.5227 9.9573 -2.1087 0.0003 -2.3614 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1773 1.5808 0.2035 0.0565 0.3123 0.0101 0.3283 :VZZ002: EFG INSIDE SPHERE 2 = -4.386825 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892890 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1424 0.0056 -0.9327 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0963 0.0965 0.0799 0.1782 0.1358 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.029949 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346737 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1425 5.3196 0.0074 0.0096 0.1440 0.0019 0.1042 :VZZ004: EFG INSIDE SPHERE 4 = 1.324891 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.926299830 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3624613679 = 26.185346455 sum_i Sigma_oo(i)*n(i)/2= 81.9909483549 *n/2= 81.961881438 :EORB -0.676102339196 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385516946 Ry :2S 001: 2S -59.311009545 Ry :2PP001: 2P* -51.013104997 Ry :2P 001: 2P -50.095691976 Ry :3S 001: 3S -5.979251555 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.667 0.000 0.000 -618.667 :1S 002: 1S -860.212007135 Ry :2S 002: 2S -108.345171645 Ry :2PP002: 2P* -96.701621428 Ry :2P 002: 2P -94.014350636 Ry :3S 002: 3S -13.102589195 Ry :3PP002: 3P* -9.191566203 Ry :3P 002: 3P -8.822529973 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.577 0.000 0.000 97.577 :1S 003: 1S -289.310716013 Ry :2S 003: 2S -29.514756938 Ry :2PP003: 2P* -23.843402805 Ry :2P 003: 2P -23.572367152 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777322038 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.976274 0.000000 14883.114792 14889.091066 :RTO002: 2 39.002815 0.000000 34991.543367 35030.546183 :RTO003: 3 61.133763 0.000000 6037.071989 6098.205752 :RTO004: 4 23.386877 0.000000 439.213022 462.599898 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8245165 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0584339 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878523 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928900 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467367 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8283254 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0583317 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878372 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929170 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467515 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001195 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000205 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000218 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000169 :DIS : CHARGE DISTANCE ( 0.0001195 for atom 1 spin 1) 0.0000447 :BIG check (qbig,qrms,qtot) 0.398D-04 0.440D-04 0.447D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95693 DISTAN 0.0000764 :CHARG: CLM CHARGE TOTAL 4.31734 DISTAN 0.0001603 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.407D+01 :INFO : Number of Memory Steps 8 Skipping 218 :INFO : Reduction 0.8940 Expected 0.0839 Next 0.0728 All 0.9049 :INFO : Bounds 0.636D-01 0.200D+00 0.137D+01 0.636D-01 :DIRM : MEMORY 8/8 RESCALE 4.069 RED 0.894 PRED 0.084 NEXT 0.073 :INFO : DMIXM and Projections 0.636D-01 0.728D-01 :DIRP : |BROYD|= 0.828D-04 |PRATT|= 0.729D-04 ANGLE= 85.0 DEGREES :DIRB : |BROYD|= 0.144D-03 |PRATT|= 0.434D-03 ANGLE= 59.0 DEGREES MSEC1 MIXING SCHEME WITH 0.064 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8283353 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0583296 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878364 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929163 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467500 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.905142 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.409 0.000 0.000 174.409 partial forces :FOR003: 3.ATOM 3.187 0.000 0.000 -3.187 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.409 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.187 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.409000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.187000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE702:702. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39258E+00 :EFG001: EFG = 1.02796 *10**21 V / m**2 V20 TOT/SRF= 0.89024 -0.02265 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51398 0.00000 0.00000 -0.51398 0.00000 0.00000 0.00000 -0.51398 0.00000 0.00000 -0.51398 0.00000 0.00000 0.00000 1.02796 0.00000 0.00000 1.02796 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17757E+00 :EFG002: EFG = -4.40058 *10**21 V / m**2 V20 TOT/SRF= -3.81102 -0.01420 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20029 0.00000 0.00000 2.20029 0.00000 0.00000 0.00000 2.20029 0.00000 0.00000 2.20029 0.00000 0.00000 0.00000 -4.40058 0.00000 0.00000 -4.40058 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10537E+00 :EFG003: EFG = -0.04489 *10**21 V / m**2 V20 TOT/SRF= -0.03887 -0.01079 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02244 0.00000 0.00000 0.02244 0.00000 0.00000 0.00000 0.02244 0.00000 0.00000 0.02244 0.00000 0.00000 0.00000 -0.04489 0.00000 0.00000 -0.04489 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51437E+00 :EFG004: EFG = 1.30587 *10**21 V / m**2 V20 TOT/SRF= 1.13092 -0.01520 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65294 0.00000 0.00000 -0.65294 0.00000 0.00000 0.00000 -0.65294 0.00000 0.00000 -0.65294 0.00000 0.00000 0.00000 1.30587 0.00000 0.00000 1.30587 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 793.164 0.000 0.000 793.164 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.589 0.000 0.000 -100.589 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154687E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154687E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901277E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901277E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312572E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312572E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105080E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105080E-01 :DEN : DENSITY INTEGRALS = -7306.511068 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51832 0.20500 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28711 -0.51832 -0.76878 v5,v5c,v5x -0.51984 0.20500 -0.72484 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14896 0.74868 -0.59972 v5,v5c,v5x 0.14896 0.74868 -0.59972 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4910794 -3.4910794 -3.4846904 -3.4846904 -3.4819376 :EIG00006: -3.4805257 -2.5413672 -2.5386219 -2.1099701 -2.1098064 :EIG00011: -2.1090041 -2.1090037 -2.1086395 -2.1086395 -2.1085612 :EIG00016: -2.1085612 -2.1071731 -2.1071593 -1.3819882 -1.3256043 :EIG00021: -1.1457414 -1.1457414 -1.1417352 -1.1414300 -1.1414300 :EIG00026: -1.1166586 -0.4272968 -0.3423732 -0.0393449 -0.0393449 :EIG00031: -0.0338047 0.0032664 0.0698400 0.0698400 0.1103624 :EIG00036: 0.1568195 0.1955742 0.1955742 0.2382910 0.2827037 :EIG00041: 0.2827037 0.3499577 0.3759551 0.3985455 0.4221616 :EIG00046: 0.4221616 0.4445345 0.4999025 0.6151942 0.6151942 :EIG00051: 0.6699434 0.6775778 0.7193136 0.7197880 0.7793828 :EIG00056: 0.7976323 0.8168117 0.8668809 0.8668809 0.8748445 :EIG00061: 0.8778952 0.8778952 0.9235830 0.9291643 1.0158114 :EIG00066: 1.0246335 1.0246335 1.1679614 1.2417344 1.2549872 :EIG00071: 1.2549872 1.2789446 1.4460512 1.4484304 1.4513149 :EIG00076: 1.4513149 1.4624437 1.4624437 1.5028937 1.5633278 :EIG00081: 1.6046123 1.6794508 1.7254883 1.7284353 1.7284353 :EIG00086: 1.7945678 1.8118056 1.8118056 1.8268914 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181079 0.227103 2.00000000 :BAN00039: 39 0.206229 0.284119 2.00000000 :BAN00040: 40 0.227460 0.284947 2.00000000 :BAN00041: 41 0.262359 0.316846 2.00000000 :BAN00042: 42 0.284409 0.352531 2.00000000 :BAN00043: 43 0.288185 0.387630 2.00000000 :BAN00044: 44 0.291059 0.398553 2.00000000 :BAN00045: 45 0.347325 0.422648 1.91152507 :BAN00046: 46 0.347325 0.422648 1.87359941 :BAN00047: 47 0.377205 0.508808 0.11849243 :BAN00048: 48 0.377404 0.523195 0.09638308 :BAN00049: 49 0.469070 0.615194 0.00000000 :BAN00050: 50 0.469070 0.615194 0.00000000 :BAN00051: 51 0.658935 0.741056 0.00000000 :BAN00052: 52 0.675919 0.760193 0.00000000 :BAN00053: 53 0.716574 0.785624 0.00000000 Energy to separate low and high energystates: -0.11221 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89888 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49473 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059371 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4424 6.1884 0.0280 2.1280 4.3144 0.0000 1.3099 1.2573 1.1936 2.4275 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4465 0.0732 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1665 0.3793 0.1995 6.1152 0.3304 0.0219 0.2468 :VZZ001: EFG INSIDE SPHERE 1 = 0.974387 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788710 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591410.0138 0.0104 0.5472 1.0442 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0839 -0.3476 0.0107 -0.5227 9.9573 -2.1087 0.0003 -2.3613 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1773 1.5808 0.2035 0.0565 0.3123 0.0101 0.3283 :VZZ002: EFG INSIDE SPHERE 2 = -4.386963 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892889 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1424 0.0056 -0.9327 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0963 0.0965 0.0799 0.1782 0.1358 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.029891 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346743 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1425 5.3196 0.0074 0.0096 0.1440 0.0019 0.1042 :VZZ004: EFG INSIDE SPHERE 4 = 1.324807 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.926372757 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3624613679 = 26.185346455 sum_i Sigma_oo(i)*n(i)/2= 81.9909483549 *n/2= 81.961881438 :EORB -0.676102339196 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385509183 Ry :2S 001: 2S -59.311005486 Ry :2PP001: 2P* -51.013100443 Ry :2P 001: 2P -50.095687466 Ry :3S 001: 3S -5.979251112 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.716 0.000 0.000 -618.716 :1S 002: 1S -860.212007934 Ry :2S 002: 2S -108.345172311 Ry :2PP002: 2P* -96.701622120 Ry :2P 002: 2P -94.014351323 Ry :3S 002: 3S -13.102589179 Ry :3PP002: 3P* -9.191566178 Ry :3P 002: 3P -8.822529931 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.459 0.000 0.000 97.459 :1S 003: 1S -289.310714647 Ry :2S 003: 2S -29.514756252 Ry :2PP003: 2P* -23.843402035 Ry :2P 003: 2P -23.572366386 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777332602 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.976280 0.000000 14883.114640 14889.090920 :RTO002: 2 39.002810 0.000000 34991.543454 35030.546264 :RTO003: 3 61.133755 0.000000 6037.071994 6098.205749 :RTO004: 4 23.386897 0.000000 439.213024 462.599922 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8245058 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0584369 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878505 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928883 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467426 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8283353 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0583296 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878364 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929163 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467500 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001204 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000190 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000219 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000074 :DIS : CHARGE DISTANCE ( 0.0001204 for atom 1 spin 1) 0.0000422 :BIG check (qbig,qrms,qtot) 0.401D-04 0.439D-04 0.422D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95695 DISTAN 0.0000760 :CHARG: CLM CHARGE TOTAL 4.31734 DISTAN 0.0001582 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.404D+01 :INFO : Number of Memory Steps 8 Skipping 219 :INFO : Reduction 0.9908 Expected 0.0728 Next 0.0409 All 0.9870 :INFO : Bounds 0.645D-01 0.200D+00 0.245D+01 0.645D-01 :DIRM : MEMORY 8/8 RESCALE 4.037 RED 0.991 PRED 0.073 NEXT 0.041 :INFO : DMIXM and Projections 0.645D-01 0.409D-01 :DIRP : |BROYD|= 0.145D-03 |PRATT|= 0.729D-04 ANGLE= 81.1 DEGREES :DIRB : |BROYD|= 0.330D-03 |PRATT|= 0.434D-03 ANGLE= 37.5 DEGREES MSEC1 MIXING SCHEME WITH 0.064 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8283450 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0583278 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878346 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929153 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467499 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.905142 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.448 0.000 0.000 174.448 partial forces :FOR003: 3.ATOM 3.130 0.000 0.000 -3.130 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.448 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.130 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.448000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.130000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE703:703. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39258E+00 :EFG001: EFG = 1.02109 *10**21 V / m**2 V20 TOT/SRF= 0.88429 -0.02266 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51055 0.00000 0.00000 -0.51055 0.00000 0.00000 0.00000 -0.51055 0.00000 0.00000 -0.51055 0.00000 0.00000 0.00000 1.02109 0.00000 0.00000 1.02109 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17757E+00 :EFG002: EFG = -4.39734 *10**21 V / m**2 V20 TOT/SRF= -3.80821 -0.01418 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19867 0.00000 0.00000 2.19867 0.00000 0.00000 0.00000 2.19867 0.00000 0.00000 2.19867 0.00000 0.00000 0.00000 -4.39734 0.00000 0.00000 -4.39734 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10537E+00 :EFG003: EFG = -0.04445 *10**21 V / m**2 V20 TOT/SRF= -0.03850 -0.01079 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02223 0.00000 0.00000 0.02223 0.00000 0.00000 0.00000 0.02223 0.00000 0.00000 0.02223 0.00000 0.00000 0.00000 -0.04445 0.00000 0.00000 -0.04445 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51437E+00 :EFG004: EFG = 1.30562 *10**21 V / m**2 V20 TOT/SRF= 1.13070 -0.01521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65281 0.00000 0.00000 -0.65281 0.00000 0.00000 0.00000 -0.65281 0.00000 0.00000 -0.65281 0.00000 0.00000 0.00000 1.30562 0.00000 0.00000 1.30562 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 793.445 0.000 0.000 793.445 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.278 0.000 0.000 -100.278 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4155031E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4155031E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901875E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901875E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312598E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312598E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105071E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105071E-01 :DEN : DENSITY INTEGRALS = -7306.511092 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51833 0.20500 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28711 -0.51833 -0.76878 v5,v5c,v5x -0.51984 0.20500 -0.72484 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14896 0.74868 -0.59972 v5,v5c,v5x 0.14896 0.74868 -0.59972 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4910830 -3.4910830 -3.4846940 -3.4846940 -3.4819283 :EIG00006: -3.4805164 -2.5413658 -2.5386205 -2.1099714 -2.1098078 :EIG00011: -2.1090055 -2.1090050 -2.1086423 -2.1086423 -2.1085640 :EIG00016: -2.1085640 -2.1071764 -2.1071626 -1.3819929 -1.3256097 :EIG00021: -1.1457401 -1.1457401 -1.1417340 -1.1414286 -1.1414286 :EIG00026: -1.1166581 -0.4272984 -0.3423735 -0.0393501 -0.0393501 :EIG00031: -0.0338089 0.0032620 0.0698345 0.0698345 0.1103621 :EIG00036: 0.1568149 0.1955752 0.1955752 0.2382855 0.2827041 :EIG00041: 0.2827041 0.3499627 0.3759592 0.3985395 0.4221630 :EIG00046: 0.4221630 0.4445291 0.4999019 0.6151970 0.6151970 :EIG00051: 0.6699434 0.6775796 0.7193120 0.7197895 0.7793838 :EIG00056: 0.7976333 0.8168133 0.8668808 0.8668808 0.8748453 :EIG00061: 0.8778963 0.8778963 0.9235818 0.9291654 1.0158137 :EIG00066: 1.0246333 1.0246333 1.1679585 1.2417331 1.2549865 :EIG00071: 1.2549865 1.2789456 1.4460512 1.4484313 1.4513146 :EIG00076: 1.4513146 1.4624433 1.4624433 1.5028930 1.5633261 :EIG00081: 1.6046100 1.6794503 1.7254891 1.7284365 1.7284365 :EIG00086: 1.7945640 1.8118049 1.8118049 1.8268962 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181078 0.227104 2.00000000 :BAN00039: 39 0.206229 0.284120 2.00000000 :BAN00040: 40 0.227459 0.284948 2.00000000 :BAN00041: 41 0.262358 0.316844 2.00000000 :BAN00042: 42 0.284407 0.352536 2.00000000 :BAN00043: 43 0.288187 0.387634 2.00000000 :BAN00044: 44 0.291056 0.398547 2.00000000 :BAN00045: 45 0.347327 0.422650 1.91152103 :BAN00046: 46 0.347327 0.422650 1.87360920 :BAN00047: 47 0.377208 0.508809 0.11849216 :BAN00048: 48 0.377406 0.523195 0.09639384 :BAN00049: 49 0.469069 0.615197 0.00000000 :BAN00050: 50 0.469069 0.615197 0.00000000 :BAN00051: 51 0.658936 0.741057 0.00000000 :BAN00052: 52 0.675920 0.760195 0.00000000 :BAN00053: 53 0.716575 0.785625 0.00000000 Energy to separate low and high energystates: -0.11221 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89888 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49473 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059373 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4424 6.1884 0.0280 2.1280 4.3144 0.0000 1.3098 1.2574 1.1937 2.4275 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4465 0.0732 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1665 0.3793 0.1995 6.1152 0.3304 0.0219 0.2468 :VZZ001: EFG INSIDE SPHERE 1 = 0.978338 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788710 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591410.0138 0.0104 0.5472 1.0442 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0839 -0.3476 0.0107 -0.5227 9.9573 -2.1087 0.0003 -2.3613 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1773 1.5808 0.2035 0.0565 0.3123 0.0101 0.3283 :VZZ002: EFG INSIDE SPHERE 2 = -4.387319 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892886 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1424 0.0056 -0.9327 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0963 0.0965 0.0799 0.1782 0.1358 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.029784 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346747 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1425 5.3196 0.0074 0.0096 0.1440 0.0019 0.1042 :VZZ004: EFG INSIDE SPHERE 4 = 1.324691 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.926484432 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3624613679 = 26.185346455 sum_i Sigma_oo(i)*n(i)/2= 81.9909483549 *n/2= 81.961881438 :EORB -0.676102339196 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385491788 Ry :2S 001: 2S -59.310995189 Ry :2PP001: 2P* -51.013089145 Ry :2P 001: 2P -50.095676260 Ry :3S 001: 3S -5.979250069 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.876 0.000 0.000 -618.876 :1S 002: 1S -860.212012527 Ry :2S 002: 2S -108.345176474 Ry :2PP002: 2P* -96.701626366 Ry :2P 002: 2P -94.014355557 Ry :3S 002: 3S -13.102591643 Ry :3PP002: 3P* -9.191568621 Ry :3P 002: 3P -8.822532336 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.249 0.000 0.000 97.249 :1S 003: 1S -289.310712376 Ry :2S 003: 2S -29.514754532 Ry :2PP003: 2P* -23.843400242 Ry :2P 003: 2P -23.572364597 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777339306 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.976308 0.000000 14883.114511 14889.090819 :RTO002: 2 39.002842 0.000000 34991.543485 35030.546326 :RTO003: 3 61.133743 0.000000 6037.072035 6098.205777 :RTO004: 4 23.386907 0.000000 439.213022 462.599929 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8244949 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0584397 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878509 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928859 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467473 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8283450 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0583278 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878346 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929153 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467499 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001093 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000195 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000225 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000041 :DIS : CHARGE DISTANCE ( 0.0001093 for atom 1 spin 1) 0.0000388 :BIG check (qbig,qrms,qtot) 0.364D-04 0.401D-04 0.388D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95697 DISTAN 0.0000741 :CHARG: CLM CHARGE TOTAL 4.31734 DISTAN 0.0001488 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.475D+01 :INFO : Number of Memory Steps 8 Skipping 220 :INFO : Reduction 0.9581 Expected 0.0409 Next 0.2068 All 0.9423 :INFO : Bounds 0.684D-01 0.200D+00 0.483D+00 0.684D-01 :DIRM : MEMORY 8/8 RESCALE 4.753 RED 0.958 PRED 0.041 NEXT 0.207 :INFO : DMIXM and Projections 0.684D-01 0.207D+00 :DIRP : |BROYD|= 0.123D-02 |PRATT|= 0.888D-04 ANGLE= 37.3 DEGREES :DIRB : |BROYD|= 0.465D-02 |PRATT|= 0.436D-03 ANGLE= 19.6 DEGREES MSEC1 MIXING SCHEME WITH 0.068 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8283273 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0583243 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878556 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928964 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467601 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.905142 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.569 0.000 0.000 174.569 partial forces :FOR003: 3.ATOM 3.029 0.000 0.000 -3.029 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.569 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.029 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.569000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.029000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE704:704. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39257E+00 :EFG001: EFG = 0.98100 *10**21 V / m**2 V20 TOT/SRF= 0.84957 -0.02279 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49050 0.00000 0.00000 -0.49050 0.00000 0.00000 0.00000 -0.49050 0.00000 0.00000 -0.49050 0.00000 0.00000 0.00000 0.98100 0.00000 0.00000 0.98100 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17758E+00 :EFG002: EFG = -4.40053 *10**21 V / m**2 V20 TOT/SRF= -3.81097 -0.01417 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20027 0.00000 0.00000 2.20027 0.00000 0.00000 0.00000 2.20027 0.00000 0.00000 2.20027 0.00000 0.00000 0.00000 -4.40053 0.00000 0.00000 -4.40053 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10537E+00 :EFG003: EFG = -0.04241 *10**21 V / m**2 V20 TOT/SRF= -0.03673 -0.01078 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02121 0.00000 0.00000 0.02121 0.00000 0.00000 0.00000 0.02121 0.00000 0.00000 0.02121 0.00000 0.00000 0.00000 -0.04241 0.00000 0.00000 -0.04241 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51438E+00 :EFG004: EFG = 1.30419 *10**21 V / m**2 V20 TOT/SRF= 1.12946 -0.01521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65209 0.00000 0.00000 -0.65209 0.00000 0.00000 0.00000 -0.65209 0.00000 0.00000 -0.65209 0.00000 0.00000 0.00000 1.30419 0.00000 0.00000 1.30419 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 793.415 0.000 0.000 793.415 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.462 0.000 0.000 -100.462 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154171E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154171E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898604E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898604E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312850E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312850E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104956E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104956E-01 :DEN : DENSITY INTEGRALS = -7306.512713 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51838 0.20500 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28717 -0.51838 -0.76879 v5,v5c,v5x -0.51984 0.20500 -0.72484 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14896 0.74867 -0.59972 v5,v5c,v5x 0.14896 0.74867 -0.59972 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4911266 -3.4911266 -3.4847376 -3.4847376 -3.4817951 :EIG00006: -3.4803830 -2.5413656 -2.5386203 -2.1099596 -2.1097959 :EIG00011: -2.1089936 -2.1089931 -2.1086297 -2.1086297 -2.1085514 :EIG00016: -2.1085514 -2.1071633 -2.1071495 -1.3819858 -1.3256016 :EIG00021: -1.1457393 -1.1457393 -1.1417337 -1.1414279 -1.1414279 :EIG00026: -1.1166570 -0.4272951 -0.3423655 -0.0393434 -0.0393434 :EIG00031: -0.0338030 0.0032699 0.0698420 0.0698420 0.1103772 :EIG00036: 0.1567852 0.1956035 0.1956035 0.2382332 0.2827227 :EIG00041: 0.2827227 0.3500428 0.3760234 0.3984765 0.4221911 :EIG00046: 0.4221911 0.4444693 0.4999035 0.6152222 0.6152222 :EIG00051: 0.6699480 0.6775957 0.7192923 0.7198020 0.7793869 :EIG00056: 0.7976363 0.8168163 0.8668793 0.8668793 0.8748521 :EIG00061: 0.8778990 0.8778990 0.9235965 0.9291886 1.0158356 :EIG00066: 1.0246312 1.0246312 1.1679494 1.2417361 1.2549889 :EIG00071: 1.2549889 1.2789588 1.4460470 1.4484357 1.4513189 :EIG00076: 1.4513189 1.4624511 1.4624511 1.5028945 1.5633372 :EIG00081: 1.6046151 1.6794603 1.7254922 1.7284427 1.7284427 :EIG00086: 1.7945659 1.8118063 1.8118063 1.8269204 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181082 0.227105 2.00000000 :BAN00039: 39 0.206252 0.284151 2.00000000 :BAN00040: 40 0.227463 0.284971 2.00000000 :BAN00041: 41 0.262357 0.316827 2.00000000 :BAN00042: 42 0.284407 0.352608 2.00000000 :BAN00043: 43 0.288222 0.387694 2.00000000 :BAN00044: 44 0.291051 0.398484 2.00000000 :BAN00045: 45 0.347371 0.422678 1.91141287 :BAN00046: 46 0.347371 0.422678 1.87364323 :BAN00047: 47 0.377254 0.508826 0.11844616 :BAN00048: 48 0.377453 0.523202 0.09649773 :BAN00049: 49 0.469077 0.615222 0.00000000 :BAN00050: 50 0.469077 0.615222 0.00000000 :BAN00051: 51 0.658945 0.741067 0.00000000 :BAN00052: 52 0.675936 0.760200 0.00000000 :BAN00053: 53 0.716582 0.785628 0.00000000 Energy to separate low and high energystates: -0.11221 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89889 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49473 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059283 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4424 6.1883 0.0280 2.1280 4.3144 0.0000 1.3095 1.2580 1.1940 2.4269 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4464 0.0732 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1665 0.3793 0.1995 6.1151 0.3304 0.0219 0.2468 :VZZ001: EFG INSIDE SPHERE 1 = 1.031572 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788715 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591410.0138 0.0104 0.5472 1.0442 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0839 -0.3476 0.0107 -0.5226 9.9573 -2.1087 0.0003 -2.3613 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1773 1.5808 0.2035 0.0565 0.3123 0.0101 0.3283 :VZZ002: EFG INSIDE SPHERE 2 = -4.387333 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892903 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1424 0.0056 -0.9327 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0963 0.0965 0.0799 0.1782 0.1359 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.029527 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346747 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1426 5.3196 0.0074 0.0096 0.1440 0.0019 0.1042 :VZZ004: EFG INSIDE SPHERE 4 = 1.324599 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.925660472 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3624613679 = 26.185346455 sum_i Sigma_oo(i)*n(i)/2= 81.9909483549 *n/2= 81.961881438 :EORB -0.676102339196 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385496280 Ry :2S 001: 2S -59.310983405 Ry :2PP001: 2P* -51.013079517 Ry :2P 001: 2P -50.095666442 Ry :3S 001: 3S -5.979233776 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.760 0.000 0.000 -618.760 :1S 002: 1S -860.211994763 Ry :2S 002: 2S -108.345162229 Ry :2PP002: 2P* -96.701611601 Ry :2P 002: 2P -94.014340855 Ry :3S 002: 3S -13.102579087 Ry :3PP002: 3P* -9.191556016 Ry :3P 002: 3P -8.822519707 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.353 0.000 0.000 97.353 :1S 003: 1S -289.310707936 Ry :2S 003: 2S -29.514751939 Ry :2PP003: 2P* -23.843397315 Ry :2P 003: 2P -23.572361687 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777329309 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.976355 0.000000 14883.112839 14889.089194 :RTO002: 2 39.002802 0.000000 34991.544748 35030.547550 :RTO003: 3 61.133766 0.000000 6037.071926 6098.205692 :RTO004: 4 23.386898 0.000000 439.213005 462.599903 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8246343 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0583498 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878550 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929025 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467467 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8283273 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0583243 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878556 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928964 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467601 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000412 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000148 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000265 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000145 :DIS : CHARGE DISTANCE ( 0.0000412 for atom 1 spin 1) 0.0000243 :BIG check (qbig,qrms,qtot) 0.137D-04 0.188D-04 0.243D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95754 DISTAN 0.0000385 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0000219 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.422D+01 :INFO : Number of Memory Steps 8 Skipping 221 :INFO : Reduction 0.3817 Expected 0.2068 Next 0.7058 All 0.1727 :INFO : Bounds 0.137D+00 0.200D+00 0.142D+00 0.137D+00 :DIRM : MEMORY 8/8 RESCALE 4.216 RED 0.382 PRED 0.207 NEXT 0.706 :INFO : DMIXM and Projections 0.137D+00 0.706D+00 :DIRP : |BROYD|= 0.239D-03 |PRATT|= 0.819D-04 ANGLE= 16.4 DEGREES :DIRB : |BROYD|= 0.493D-03 |PRATT|= 0.150D-03 ANGLE= 21.7 DEGREES MSEC1 MIXING SCHEME WITH 0.137 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8283296 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0583295 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878518 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929008 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467531 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.905118 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.655 0.000 0.000 174.655 partial forces :FOR003: 3.ATOM 3.109 0.000 0.000 -3.109 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.655 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.109 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.655000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.109000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE705:705. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39258E+00 :EFG001: EFG = 0.98382 *10**21 V / m**2 V20 TOT/SRF= 0.85201 -0.02279 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49191 0.00000 0.00000 -0.49191 0.00000 0.00000 0.00000 -0.49191 0.00000 0.00000 -0.49191 0.00000 0.00000 0.00000 0.98382 0.00000 0.00000 0.98382 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17758E+00 :EFG002: EFG = -4.39975 *10**21 V / m**2 V20 TOT/SRF= -3.81029 -0.01415 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19987 0.00000 0.00000 2.19987 0.00000 0.00000 0.00000 2.19987 0.00000 0.00000 2.19987 0.00000 0.00000 0.00000 -4.39975 0.00000 0.00000 -4.39975 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10536E+00 :EFG003: EFG = -0.04263 *10**21 V / m**2 V20 TOT/SRF= -0.03692 -0.01078 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02132 0.00000 0.00000 0.02132 0.00000 0.00000 0.00000 0.02132 0.00000 0.00000 0.02132 0.00000 0.00000 0.00000 -0.04263 0.00000 0.00000 -0.04263 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51437E+00 :EFG004: EFG = 1.30460 *10**21 V / m**2 V20 TOT/SRF= 1.12982 -0.01522 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65230 0.00000 0.00000 -0.65230 0.00000 0.00000 0.00000 -0.65230 0.00000 0.00000 -0.65230 0.00000 0.00000 0.00000 1.30460 0.00000 0.00000 1.30460 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 793.534 0.000 0.000 793.534 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.412 0.000 0.000 -100.412 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153748E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153748E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898449E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898449E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312771E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312771E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105014E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105014E-01 :DEN : DENSITY INTEGRALS = -7306.512735 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51838 0.20499 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28717 -0.51838 -0.76879 v5,v5c,v5x -0.51985 0.20499 -0.72484 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14895 0.74867 -0.59972 v5,v5c,v5x 0.14895 0.74867 -0.59972 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4911198 -3.4911198 -3.4847308 -3.4847308 -3.4817905 :EIG00006: -3.4803784 -2.5413696 -2.5386242 -2.1099600 -2.1097963 :EIG00011: -2.1089939 -2.1089934 -2.1086307 -2.1086307 -2.1085523 :EIG00016: -2.1085523 -2.1071644 -2.1071507 -1.3819942 -1.3256105 :EIG00021: -1.1457430 -1.1457430 -1.1417381 -1.1414315 -1.1414315 :EIG00026: -1.1166618 -0.4272939 -0.3423648 -0.0393521 -0.0393521 :EIG00031: -0.0338100 0.0032621 0.0698333 0.0698333 0.1103785 :EIG00036: 0.1567881 0.1956071 0.1956071 0.2382388 0.2827255 :EIG00041: 0.2827255 0.3500480 0.3760267 0.3984831 0.4221951 :EIG00046: 0.4221951 0.4444759 0.4999028 0.6152245 0.6152245 :EIG00051: 0.6699477 0.6775958 0.7192951 0.7198026 0.7793832 :EIG00056: 0.7976332 0.8168132 0.8668770 0.8668770 0.8748498 :EIG00061: 0.8778963 0.8778963 0.9235916 0.9291900 1.0158358 :EIG00066: 1.0246309 1.0246309 1.1679495 1.2417367 1.2549871 :EIG00071: 1.2549871 1.2789526 1.4460498 1.4484379 1.4513202 :EIG00076: 1.4513202 1.4624485 1.4624485 1.5028957 1.5633369 :EIG00081: 1.6046134 1.6794611 1.7254932 1.7284430 1.7284430 :EIG00086: 1.7945585 1.8118056 1.8118056 1.8269211 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181085 0.227108 2.00000000 :BAN00039: 39 0.206256 0.284155 2.00000000 :BAN00040: 40 0.227467 0.284973 2.00000000 :BAN00041: 41 0.262360 0.316832 2.00000000 :BAN00042: 42 0.284412 0.352613 2.00000000 :BAN00043: 43 0.288227 0.387697 2.00000000 :BAN00044: 44 0.291052 0.398490 2.00000000 :BAN00045: 45 0.347376 0.422682 1.91141471 :BAN00046: 46 0.347376 0.422682 1.87363949 :BAN00047: 47 0.377259 0.508828 0.11844640 :BAN00048: 48 0.377458 0.523204 0.09649939 :BAN00049: 49 0.469083 0.615224 0.00000000 :BAN00050: 50 0.469083 0.615224 0.00000000 :BAN00051: 51 0.658946 0.741067 0.00000000 :BAN00052: 52 0.675936 0.760199 0.00000000 :BAN00053: 53 0.716583 0.785626 0.00000000 Energy to separate low and high energystates: -0.11221 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89889 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49504 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059321 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4423 6.1884 0.0280 2.1281 4.3142 0.0000 1.3071 1.2579 1.1960 2.4274 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4464 0.0732 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1666 0.3792 0.1996 6.1152 0.3306 0.0219 0.2469 :VZZ001: EFG INSIDE SPHERE 1 = 1.142575 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788966 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591710.0137 0.0103 0.5472 1.0445 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0839 -0.3476 0.0107 -0.5226 9.9573 -2.1087 0.0003 -2.3613 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1775 1.5810 0.2036 0.0564 0.3124 0.0101 0.3284 :VZZ002: EFG INSIDE SPHERE 2 = -4.360760 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892957 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1424 0.0056 -0.9327 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0799 0.1783 0.1360 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.027657 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346746 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1426 5.3196 0.0074 0.0096 0.1441 0.0019 0.1043 :VZZ004: EFG INSIDE SPHERE 4 = 1.325602 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.923242262 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3372555576 = 26.1824632067 sum_i Sigma_oo(i)*n(i)/2= 81.9728928712 *n/2= 81.9756338129 :EORB -0.681829087304 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385477395 Ry :2S 001: 2S -59.310970320 Ry :2PP001: 2P* -51.013065578 Ry :2P 001: 2P -50.095652579 Ry :3S 001: 3S -5.979227602 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.871 0.000 0.000 -618.871 :1S 002: 1S -860.211997568 Ry :2S 002: 2S -108.345164037 Ry :2PP002: 2P* -96.701613587 Ry :2P 002: 2P -94.014342821 Ry :3S 002: 3S -13.102579867 Ry :3PP002: 3P* -9.191556807 Ry :3P 002: 3P -8.822520497 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.359 0.000 0.000 97.359 :1S 003: 1S -289.310719386 Ry :2S 003: 2S -29.514759579 Ry :2PP003: 2P* -23.843405417 Ry :2P 003: 2P -23.572369762 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777332816 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.976583 0.000000 14883.113710 14889.090294 :RTO002: 2 39.003742 0.000000 34991.544037 35030.547778 :RTO003: 3 61.133719 0.000000 6037.072053 6098.205771 :RTO004: 4 23.386843 0.000000 439.213002 462.599845 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8239476 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0583870 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7881067 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929573 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467463 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8283296 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0583295 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878518 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929008 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467531 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009644 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002308 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000464 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000085 :DIS : CHARGE DISTANCE ( 0.0009644 for atom 1 spin 1) 0.0003125 :BIG check (qbig,qrms,qtot) 0.321D-03 0.351D-03 0.313D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95737 DISTAN 0.0001528 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0002948 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.422D+01 :INFO : Number of Memory Steps 8 Skipping 222 :INFO : Reduction 9.9241 Expected 0.7058 Next 0.0741 All 11.4822 :INFO : Bounds 0.684D-01 0.200D+00 0.135D+01 0.684D-01 :DIRM : MEMORY 8/8 RESCALE 4.221 RED 9.924 PRED 0.706 NEXT 0.074 :INFO : DMIXM and Projections 0.684D-01 0.741D-01 :DIRP : |BROYD|= 0.138D-03 |PRATT|= 0.163D-03 ANGLE= 66.7 DEGREES :DIRB : |BROYD|= 0.346D-03 |PRATT|= 0.861D-03 ANGLE= 64.5 DEGREES MSEC1 MIXING SCHEME WITH 0.068 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8283274 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0583265 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878541 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928988 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467569 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.908371 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.663 0.000 0.000 174.663 partial forces :FOR003: 3.ATOM 3.053 0.000 0.000 -3.053 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.663 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.053 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.663000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.053000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE706:706. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39257E+00 :EFG001: EFG = 0.98243 *10**21 V / m**2 V20 TOT/SRF= 0.85081 -0.02279 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49121 0.00000 0.00000 -0.49121 0.00000 0.00000 0.00000 -0.49121 0.00000 0.00000 -0.49121 0.00000 0.00000 0.00000 0.98243 0.00000 0.00000 0.98243 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17758E+00 :EFG002: EFG = -4.39960 *10**21 V / m**2 V20 TOT/SRF= -3.81017 -0.01416 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19980 0.00000 0.00000 2.19980 0.00000 0.00000 0.00000 2.19980 0.00000 0.00000 2.19980 0.00000 0.00000 0.00000 -4.39960 0.00000 0.00000 -4.39960 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10537E+00 :EFG003: EFG = -0.04251 *10**21 V / m**2 V20 TOT/SRF= -0.03682 -0.01078 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02126 0.00000 0.00000 0.02126 0.00000 0.00000 0.00000 0.02126 0.00000 0.00000 0.02126 0.00000 0.00000 0.00000 -0.04251 0.00000 0.00000 -0.04251 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51437E+00 :EFG004: EFG = 1.30437 *10**21 V / m**2 V20 TOT/SRF= 1.12962 -0.01521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65219 0.00000 0.00000 -0.65219 0.00000 0.00000 0.00000 -0.65219 0.00000 0.00000 -0.65219 0.00000 0.00000 0.00000 1.30437 0.00000 0.00000 1.30437 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 793.512 0.000 0.000 793.512 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.403 0.000 0.000 -100.403 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154082E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154082E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898696E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898696E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312811E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312811E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104982E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104982E-01 :DEN : DENSITY INTEGRALS = -7306.512743 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51838 0.20500 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28717 -0.51838 -0.76879 v5,v5c,v5x -0.51985 0.20500 -0.72484 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14895 0.74867 -0.59972 v5,v5c,v5x 0.14895 0.74867 -0.59972 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4911229 -3.4911229 -3.4847339 -3.4847339 -3.4817948 :EIG00006: -3.4803827 -2.5413669 -2.5386215 -2.1099599 -2.1097962 :EIG00011: -2.1089938 -2.1089933 -2.1086305 -2.1086305 -2.1085521 :EIG00016: -2.1085521 -2.1071642 -2.1071504 -1.3819897 -1.3256058 :EIG00021: -1.1457405 -1.1457405 -1.1417352 -1.1414290 -1.1414290 :EIG00026: -1.1166587 -0.4272951 -0.3423655 -0.0393475 -0.0393475 :EIG00031: -0.0338063 0.0032662 0.0698379 0.0698379 0.1103772 :EIG00036: 0.1567863 0.1956045 0.1956045 0.2382360 0.2827234 :EIG00041: 0.2827234 0.3500439 0.3760240 0.3984801 0.4221923 :EIG00046: 0.4221923 0.4444729 0.4999031 0.6152231 0.6152231 :EIG00051: 0.6699477 0.6775958 0.7192937 0.7198024 0.7793856 :EIG00056: 0.7976353 0.8168154 0.8668785 0.8668785 0.8748512 :EIG00061: 0.8778981 0.8778981 0.9235940 0.9291887 1.0158356 :EIG00066: 1.0246310 1.0246310 1.1679493 1.2417361 1.2549879 :EIG00071: 1.2549879 1.2789562 1.4460482 1.4484365 1.4513192 :EIG00076: 1.4513192 1.4624498 1.4624498 1.5028950 1.5633364 :EIG00081: 1.6046140 1.6794605 1.7254925 1.7284428 1.7284428 :EIG00086: 1.7945626 1.8118059 1.8118059 1.8269206 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181083 0.227106 2.00000000 :BAN00039: 39 0.206253 0.284152 2.00000000 :BAN00040: 40 0.227464 0.284972 2.00000000 :BAN00041: 41 0.262358 0.316829 2.00000000 :BAN00042: 42 0.284409 0.352609 2.00000000 :BAN00043: 43 0.288224 0.387694 2.00000000 :BAN00044: 44 0.291051 0.398487 2.00000000 :BAN00045: 45 0.347372 0.422679 1.91141530 :BAN00046: 46 0.347372 0.422679 1.87364139 :BAN00047: 47 0.377255 0.508827 0.11844622 :BAN00048: 48 0.377454 0.523203 0.09649709 :BAN00049: 49 0.469079 0.615223 0.00000000 :BAN00050: 50 0.469079 0.615223 0.00000000 :BAN00051: 51 0.658946 0.741067 0.00000000 :BAN00052: 52 0.675936 0.760200 0.00000000 :BAN00053: 53 0.716582 0.785627 0.00000000 Energy to separate low and high energystates: -0.11221 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89889 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49504 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059342 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4423 6.1884 0.0280 2.1281 4.3142 0.0000 1.3071 1.2579 1.1960 2.4274 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4464 0.0732 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1666 0.3792 0.1996 6.1152 0.3306 0.0219 0.2469 :VZZ001: EFG INSIDE SPHERE 1 = 1.142224 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788959 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591710.0137 0.0103 0.5472 1.0445 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0839 -0.3476 0.0107 -0.5226 9.9573 -2.1087 0.0003 -2.3613 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1775 1.5810 0.2036 0.0564 0.3124 0.0101 0.3284 :VZZ002: EFG INSIDE SPHERE 2 = -4.360606 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892955 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1424 0.0056 -0.9327 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0799 0.1783 0.1360 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.027610 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346744 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1426 5.3196 0.0074 0.0096 0.1441 0.0019 0.1043 :VZZ004: EFG INSIDE SPHERE 4 = 1.325659 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.923231280 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3372555576 = 26.1824632067 sum_i Sigma_oo(i)*n(i)/2= 81.9728928712 *n/2= 81.9756338129 :EORB -0.681829087304 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385485366 Ry :2S 001: 2S -59.310976024 Ry :2PP001: 2P* -51.013071610 Ry :2P 001: 2P -50.095658583 Ry :3S 001: 3S -5.979231084 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.835 0.000 0.000 -618.835 :1S 002: 1S -860.211996449 Ry :2S 002: 2S -108.345163419 Ry :2PP002: 2P* -96.701612880 Ry :2P 002: 2P -94.014342124 Ry :3S 002: 3S -13.102579687 Ry :3PP002: 3P* -9.191556622 Ry :3P 002: 3P -8.822520311 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.331 0.000 0.000 97.331 :1S 003: 1S -289.310712379 Ry :2S 003: 2S -29.514754768 Ry :2PP003: 2P* -23.843400342 Ry :2P 003: 2P -23.572364702 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777331388 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.976600 0.000000 14883.113243 14889.089844 :RTO002: 2 39.003730 0.000000 34991.544398 35030.548128 :RTO003: 3 61.133701 0.000000 6037.071989 6098.205690 :RTO004: 4 23.386847 0.000000 439.213004 462.599851 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8239286 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0584079 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7880998 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929549 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467443 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8283274 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0583265 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878541 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928988 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467569 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009667 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002222 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000488 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000101 :DIS : CHARGE DISTANCE ( 0.0009667 for atom 1 spin 1) 0.0003120 :BIG check (qbig,qrms,qtot) 0.322D-03 0.351D-03 0.312D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95745 DISTAN 0.0001489 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0002934 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.422D+01 :INFO : Number of Memory Steps 8 Skipping 223 :INFO : Reduction 0.9848 Expected 0.0741 Next 0.0431 All 0.9943 :INFO : Bounds 0.688D-01 0.200D+00 0.232D+01 0.688D-01 :DIRM : MEMORY 8/8 RESCALE 4.223 RED 0.985 PRED 0.074 NEXT 0.043 :INFO : DMIXM and Projections 0.688D-01 0.431D-01 :DIRP : |BROYD|= 0.214D-03 |PRATT|= 0.160D-03 ANGLE= 113.4 DEGREES :DIRB : |BROYD|= 0.583D-03 |PRATT|= 0.861D-03 ANGLE= 113.3 DEGREES MSEC1 MIXING SCHEME WITH 0.069 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8283372 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0583279 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878507 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929018 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467509 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.908377 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.677 0.000 0.000 174.677 partial forces :FOR003: 3.ATOM 3.072 0.000 0.000 -3.072 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.677 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.072 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.677000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.072000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE707:707. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39258E+00 :EFG001: EFG = 0.98589 *10**21 V / m**2 V20 TOT/SRF= 0.85381 -0.02278 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49294 0.00000 0.00000 -0.49294 0.00000 0.00000 0.00000 -0.49294 0.00000 0.00000 -0.49294 0.00000 0.00000 0.00000 0.98589 0.00000 0.00000 0.98589 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17758E+00 :EFG002: EFG = -4.40012 *10**21 V / m**2 V20 TOT/SRF= -3.81061 -0.01416 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20006 0.00000 0.00000 2.20006 0.00000 0.00000 0.00000 2.20006 0.00000 0.00000 2.20006 0.00000 0.00000 0.00000 -4.40012 0.00000 0.00000 -4.40012 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10536E+00 :EFG003: EFG = -0.04271 *10**21 V / m**2 V20 TOT/SRF= -0.03699 -0.01078 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02136 0.00000 0.00000 0.02136 0.00000 0.00000 0.00000 0.02136 0.00000 0.00000 0.02136 0.00000 0.00000 0.00000 -0.04271 0.00000 0.00000 -0.04271 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51436E+00 :EFG004: EFG = 1.30471 *10**21 V / m**2 V20 TOT/SRF= 1.12991 -0.01522 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65235 0.00000 0.00000 -0.65235 0.00000 0.00000 0.00000 -0.65235 0.00000 0.00000 -0.65235 0.00000 0.00000 0.00000 1.30471 0.00000 0.00000 1.30471 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 793.486 0.000 0.000 793.486 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.424 0.000 0.000 -100.424 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153493E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153493E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898338E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898338E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312748E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312748E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105031E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105031E-01 :DEN : DENSITY INTEGRALS = -7306.512516 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51837 0.20499 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28716 -0.51837 -0.76879 v5,v5c,v5x -0.51985 0.20499 -0.72484 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14895 0.74867 -0.59972 v5,v5c,v5x 0.14895 0.74867 -0.59972 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4911195 -3.4911195 -3.4847305 -3.4847305 -3.4817993 :EIG00006: -3.4803873 -2.5413714 -2.5386260 -2.1099593 -2.1097956 :EIG00011: -2.1089931 -2.1089927 -2.1086297 -2.1086297 -2.1085514 :EIG00016: -2.1085514 -2.1071634 -2.1071497 -1.3819975 -1.3256140 :EIG00021: -1.1457447 -1.1457447 -1.1417400 -1.1414332 -1.1414332 :EIG00026: -1.1166639 -0.4272926 -0.3423644 -0.0393553 -0.0393553 :EIG00031: -0.0338125 0.0032590 0.0698299 0.0698299 0.1103788 :EIG00036: 0.1567902 0.1956053 0.1956053 0.2382415 0.2827248 :EIG00041: 0.2827248 0.3500430 0.3760226 0.3984853 0.4221930 :EIG00046: 0.4221930 0.4444779 0.4999025 0.6152223 0.6152223 :EIG00051: 0.6699477 0.6775941 0.7192958 0.7198011 0.7793815 :EIG00056: 0.7976317 0.8168116 0.8668761 0.8668761 0.8748484 :EIG00061: 0.8778948 0.8778948 0.9235900 0.9291891 1.0158340 :EIG00066: 1.0246312 1.0246312 1.1679499 1.2417370 1.2549870 :EIG00071: 1.2549870 1.2789507 1.4460501 1.4484382 1.4513203 :EIG00076: 1.4513203 1.4624473 1.4624473 1.5028954 1.5633370 :EIG00081: 1.6046132 1.6794599 1.7254934 1.7284425 1.7284425 :EIG00086: 1.7945566 1.8118060 1.8118060 1.8269198 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181086 0.227108 2.00000000 :BAN00039: 39 0.206254 0.284152 2.00000000 :BAN00040: 40 0.227467 0.284971 2.00000000 :BAN00041: 41 0.262361 0.316832 2.00000000 :BAN00042: 42 0.284412 0.352609 2.00000000 :BAN00043: 43 0.288225 0.387693 2.00000000 :BAN00044: 44 0.291054 0.398493 2.00000000 :BAN00045: 45 0.347373 0.422679 1.91141952 :BAN00046: 46 0.347373 0.422679 1.87363771 :BAN00047: 47 0.377255 0.508827 0.11845030 :BAN00048: 48 0.377454 0.523203 0.09649247 :BAN00049: 49 0.469081 0.615222 0.00000000 :BAN00050: 50 0.469081 0.615222 0.00000000 :BAN00051: 51 0.658944 0.741066 0.00000000 :BAN00052: 52 0.675934 0.760198 0.00000000 :BAN00053: 53 0.716584 0.785625 0.00000000 Energy to separate low and high energystates: -0.11222 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89889 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49504 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059336 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4423 6.1884 0.0280 2.1281 4.3142 0.0000 1.3071 1.2579 1.1959 2.4274 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4464 0.0732 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1666 0.3792 0.1996 6.1152 0.3306 0.0219 0.2469 :VZZ001: EFG INSIDE SPHERE 1 = 1.139749 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788961 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591710.0137 0.0103 0.5472 1.0445 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0839 -0.3476 0.0107 -0.5227 9.9573 -2.1087 0.0003 -2.3613 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1775 1.5810 0.2036 0.0564 0.3124 0.0101 0.3284 :VZZ002: EFG INSIDE SPHERE 2 = -4.360622 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892957 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1424 0.0056 -0.9327 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0799 0.1783 0.1360 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.027668 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346748 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1426 5.3196 0.0074 0.0096 0.1441 0.0019 0.1043 :VZZ004: EFG INSIDE SPHERE 4 = 1.325593 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.923350580 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3372555576 = 26.1824632067 sum_i Sigma_oo(i)*n(i)/2= 81.9728928712 *n/2= 81.9756338129 :EORB -0.681829087304 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385479036 Ry :2S 001: 2S -59.310974387 Ry :2PP001: 2P* -51.013069364 Ry :2P 001: 2P -50.095656389 Ry :3S 001: 3S -5.979230677 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.859 0.000 0.000 -618.859 :1S 002: 1S -860.211996397 Ry :2S 002: 2S -108.345162800 Ry :2PP002: 2P* -96.701612359 Ry :2P 002: 2P -94.014341593 Ry :3S 002: 3S -13.102578942 Ry :3PP002: 3P* -9.191555894 Ry :3P 002: 3P -8.822519597 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.373 0.000 0.000 97.373 :1S 003: 1S -289.310722257 Ry :2S 003: 2S -29.514762072 Ry :2PP003: 2P* -23.843407967 Ry :2P 003: 2P -23.572372308 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777337683 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.976567 0.000000 14883.113950 14889.090517 :RTO002: 2 39.003725 0.000000 34991.543864 35030.547590 :RTO003: 3 61.133724 0.000000 6037.072071 6098.205795 :RTO004: 4 23.386851 0.000000 439.213005 462.599856 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8239243 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0584024 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7881019 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929566 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467482 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8283372 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0583279 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878507 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929018 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467509 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009937 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002280 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000440 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000062 :DIS : CHARGE DISTANCE ( 0.0009937 for atom 1 spin 1) 0.0003180 :BIG check (qbig,qrms,qtot) 0.331D-03 0.361D-03 0.318D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95732 DISTAN 0.0001556 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0002997 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.422D+01 :INFO : Number of Memory Steps 8 Skipping 224 :INFO : Reduction 1.0334 Expected 0.0431 Next 0.0323 All 1.0224 :INFO : Bounds 0.673D-01 0.200D+00 0.309D+01 0.673D-01 :DIRM : MEMORY 8/8 RESCALE 4.220 RED 1.033 PRED 0.043 NEXT 0.032 :INFO : DMIXM and Projections 0.673D-01 0.323D-01 :DIRP : |BROYD|= 0.711D-04 |PRATT|= 0.163D-03 ANGLE= 122.8 DEGREES :DIRB : |BROYD|= 0.225D-03 |PRATT|= 0.861D-03 ANGLE= 125.6 DEGREES MSEC1 MIXING SCHEME WITH 0.067 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8283399 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0583283 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878496 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929025 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467496 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.908374 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.627 0.000 0.000 174.627 partial forces :FOR003: 3.ATOM 3.051 0.000 0.000 -3.051 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.627 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.051 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.627000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.051000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE708:708. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39258E+00 :EFG001: EFG = 0.98563 *10**21 V / m**2 V20 TOT/SRF= 0.85358 -0.02278 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49281 0.00000 0.00000 -0.49281 0.00000 0.00000 0.00000 -0.49281 0.00000 0.00000 -0.49281 0.00000 0.00000 0.00000 0.98563 0.00000 0.00000 0.98563 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17758E+00 :EFG002: EFG = -4.40012 *10**21 V / m**2 V20 TOT/SRF= -3.81062 -0.01416 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20006 0.00000 0.00000 2.20006 0.00000 0.00000 0.00000 2.20006 0.00000 0.00000 2.20006 0.00000 0.00000 0.00000 -4.40012 0.00000 0.00000 -4.40012 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10536E+00 :EFG003: EFG = -0.04275 *10**21 V / m**2 V20 TOT/SRF= -0.03703 -0.01078 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02138 0.00000 0.00000 0.02138 0.00000 0.00000 0.00000 0.02138 0.00000 0.00000 0.02138 0.00000 0.00000 0.00000 -0.04275 0.00000 0.00000 -0.04275 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51436E+00 :EFG004: EFG = 1.30477 *10**21 V / m**2 V20 TOT/SRF= 1.12997 -0.01522 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65239 0.00000 0.00000 -0.65239 0.00000 0.00000 0.00000 -0.65239 0.00000 0.00000 -0.65239 0.00000 0.00000 0.00000 1.30477 0.00000 0.00000 1.30477 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 793.500 0.000 0.000 793.500 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.426 0.000 0.000 -100.426 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153328E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153328E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898218E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898218E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312729E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312729E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105043E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105043E-01 :DEN : DENSITY INTEGRALS = -7306.512321 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51837 0.20498 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28716 -0.51837 -0.76880 v5,v5c,v5x -0.51986 0.20498 -0.72484 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14895 0.74867 -0.59972 v5,v5c,v5x 0.14895 0.74867 -0.59972 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4911223 -3.4911223 -3.4847333 -3.4847333 -3.4817995 :EIG00006: -3.4803874 -2.5413725 -2.5386271 -2.1099595 -2.1097958 :EIG00011: -2.1089934 -2.1089929 -2.1086300 -2.1086300 -2.1085516 :EIG00016: -2.1085516 -2.1071637 -2.1071499 -1.3819992 -1.3256157 :EIG00021: -1.1457457 -1.1457457 -1.1417412 -1.1414342 -1.1414342 :EIG00026: -1.1166651 -0.4272924 -0.3423644 -0.0393570 -0.0393570 :EIG00031: -0.0338140 0.0032575 0.0698282 0.0698282 0.1103789 :EIG00036: 0.1567894 0.1956049 0.1956049 0.2382396 0.2827246 :EIG00041: 0.2827246 0.3500431 0.3760224 0.3984828 0.4221925 :EIG00046: 0.4221925 0.4444752 0.4999019 0.6152217 0.6152217 :EIG00051: 0.6699476 0.6775938 0.7192949 0.7198011 0.7793805 :EIG00056: 0.7976308 0.8168107 0.8668754 0.8668754 0.8748477 :EIG00061: 0.8778940 0.8778940 0.9235890 0.9291891 1.0158340 :EIG00066: 1.0246309 1.0246309 1.1679496 1.2417369 1.2549865 :EIG00071: 1.2549865 1.2789494 1.4460498 1.4484384 1.4513202 :EIG00076: 1.4513202 1.4624466 1.4624466 1.5028953 1.5633369 :EIG00081: 1.6046129 1.6794599 1.7254936 1.7284424 1.7284424 :EIG00086: 1.7945551 1.8118057 1.8118057 1.8269198 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181086 0.227108 2.00000000 :BAN00039: 39 0.206254 0.284152 2.00000000 :BAN00040: 40 0.227466 0.284971 2.00000000 :BAN00041: 41 0.262360 0.316831 2.00000000 :BAN00042: 42 0.284411 0.352608 2.00000000 :BAN00043: 43 0.288224 0.387693 2.00000000 :BAN00044: 44 0.291054 0.398490 2.00000000 :BAN00045: 45 0.347372 0.422679 1.91141744 :BAN00046: 46 0.347372 0.422679 1.87363929 :BAN00047: 47 0.377254 0.508826 0.11845022 :BAN00048: 48 0.377453 0.523203 0.09649306 :BAN00049: 49 0.469080 0.615222 0.00000000 :BAN00050: 50 0.469080 0.615222 0.00000000 :BAN00051: 51 0.658944 0.741065 0.00000000 :BAN00052: 52 0.675934 0.760197 0.00000000 :BAN00053: 53 0.716584 0.785624 0.00000000 Energy to separate low and high energystates: -0.11222 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89889 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49504 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059345 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4423 6.1884 0.0280 2.1281 4.3142 0.0000 1.3071 1.2579 1.1960 2.4274 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4464 0.0732 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1666 0.3792 0.1996 6.1152 0.3306 0.0219 0.2469 :VZZ001: EFG INSIDE SPHERE 1 = 1.140519 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788959 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591710.0137 0.0103 0.5472 1.0445 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0839 -0.3476 0.0107 -0.5227 9.9573 -2.1087 0.0003 -2.3613 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1775 1.5810 0.2036 0.0564 0.3124 0.0101 0.3284 :VZZ002: EFG INSIDE SPHERE 2 = -4.360577 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892957 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1424 0.0056 -0.9327 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0799 0.1783 0.1360 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.027680 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346749 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1426 5.3196 0.0074 0.0096 0.1441 0.0019 0.1043 :VZZ004: EFG INSIDE SPHERE 4 = 1.325584 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.923436870 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3372555576 = 26.1824632067 sum_i Sigma_oo(i)*n(i)/2= 81.9728928712 *n/2= 81.9756338129 :EORB -0.681829087304 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385480509 Ry :2S 001: 2S -59.310977170 Ry :2PP001: 2P* -51.013071994 Ry :2P 001: 2P -50.095659032 Ry :3S 001: 3S -5.979232753 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.878 0.000 0.000 -618.878 :1S 002: 1S -860.211996914 Ry :2S 002: 2S -108.345163150 Ry :2PP002: 2P* -96.701612741 Ry :2P 002: 2P -94.014341971 Ry :3S 002: 3S -13.102579174 Ry :3PP002: 3P* -9.191556130 Ry :3P 002: 3P -8.822519835 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.382 0.000 0.000 97.382 :1S 003: 1S -289.310724464 Ry :2S 003: 2S -29.514763782 Ry :2PP003: 2P* -23.843409743 Ry :2P 003: 2P -23.572374080 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777338905 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.976560 0.000000 14883.114207 14889.090767 :RTO002: 2 39.003730 0.000000 34991.543696 35030.547426 :RTO003: 3 61.133729 0.000000 6037.072097 6098.205826 :RTO004: 4 23.386851 0.000000 439.213006 462.599856 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8239102 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0584111 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7880998 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929565 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467487 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8283399 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0583283 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878496 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929025 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467496 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010101 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002274 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000426 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000077 :DIS : CHARGE DISTANCE ( 0.0010101 for atom 1 spin 1) 0.0003219 :BIG check (qbig,qrms,qtot) 0.337D-03 0.366D-03 0.322D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95728 DISTAN 0.0001583 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0003050 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.422D+01 :INFO : Number of Memory Steps 8 Skipping 225 :INFO : Reduction 1.0176 Expected 0.0323 Next 0.0242 All 1.0178 :INFO : Bounds 0.661D-01 0.200D+00 0.413D+01 0.661D-01 :DIRM : MEMORY 8/8 RESCALE 4.218 RED 1.018 PRED 0.032 NEXT 0.024 :INFO : DMIXM and Projections 0.661D-01 0.242D-01 :DIRP : |BROYD|= 0.170D-03 |PRATT|= 0.163D-03 ANGLE= 115.1 DEGREES :DIRB : |BROYD|= 0.346D-03 |PRATT|= 0.861D-03 ANGLE= 139.7 DEGREES MSEC1 MIXING SCHEME WITH 0.066 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8283386 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0583341 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878440 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929045 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467481 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.908376 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.622 0.000 0.000 174.622 partial forces :FOR003: 3.ATOM 3.044 0.000 0.000 -3.044 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.622 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.044 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.622000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.044000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE709:709. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39259E+00 :EFG001: EFG = 0.98447 *10**21 V / m**2 V20 TOT/SRF= 0.85257 -0.02278 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49223 0.00000 0.00000 -0.49223 0.00000 0.00000 0.00000 -0.49223 0.00000 0.00000 -0.49223 0.00000 0.00000 0.00000 0.98447 0.00000 0.00000 0.98447 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17757E+00 :EFG002: EFG = -4.39952 *10**21 V / m**2 V20 TOT/SRF= -3.81010 -0.01415 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19976 0.00000 0.00000 2.19976 0.00000 0.00000 0.00000 2.19976 0.00000 0.00000 2.19976 0.00000 0.00000 0.00000 -4.39952 0.00000 0.00000 -4.39952 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10536E+00 :EFG003: EFG = -0.04300 *10**21 V / m**2 V20 TOT/SRF= -0.03724 -0.01078 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02150 0.00000 0.00000 0.02150 0.00000 0.00000 0.00000 0.02150 0.00000 0.00000 0.02150 0.00000 0.00000 0.00000 -0.04300 0.00000 0.00000 -0.04300 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51436E+00 :EFG004: EFG = 1.30495 *10**21 V / m**2 V20 TOT/SRF= 1.13012 -0.01522 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65247 0.00000 0.00000 -0.65247 0.00000 0.00000 0.00000 -0.65247 0.00000 0.00000 -0.65247 0.00000 0.00000 0.00000 1.30495 0.00000 0.00000 1.30495 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 793.573 0.000 0.000 793.573 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.418 0.000 0.000 -100.418 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153174E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153174E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898207E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898207E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312669E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312669E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105070E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105070E-01 :DEN : DENSITY INTEGRALS = -7306.511720 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51837 0.20498 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28717 -0.51837 -0.76880 v5,v5c,v5x -0.51986 0.20498 -0.72484 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14895 0.74867 -0.59972 v5,v5c,v5x 0.14895 0.74867 -0.59972 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4911293 -3.4911293 -3.4847404 -3.4847404 -3.4817964 :EIG00006: -3.4803843 -2.5413748 -2.5386295 -2.1099629 -2.1097992 :EIG00011: -2.1089967 -2.1089963 -2.1086336 -2.1086336 -2.1085552 :EIG00016: -2.1085552 -2.1071674 -2.1071536 -1.3820018 -1.3256182 :EIG00021: -1.1457479 -1.1457479 -1.1417436 -1.1414365 -1.1414365 :EIG00026: -1.1166675 -0.4272932 -0.3423657 -0.0393596 -0.0393596 :EIG00031: -0.0338164 0.0032552 0.0698257 0.0698257 0.1103782 :EIG00036: 0.1567862 0.1956047 0.1956047 0.2382339 0.2827239 :EIG00041: 0.2827239 0.3500450 0.3760231 0.3984758 0.4221920 :EIG00046: 0.4221920 0.4444677 0.4999000 0.6152205 0.6152205 :EIG00051: 0.6699469 0.6775934 0.7192921 0.7198014 0.7793782 :EIG00056: 0.7976287 0.8168085 0.8668736 0.8668736 0.8748461 :EIG00061: 0.8778922 0.8778922 0.9235866 0.9291894 1.0158342 :EIG00066: 1.0246292 1.0246292 1.1679482 1.2417360 1.2549846 :EIG00071: 1.2549846 1.2789457 1.4460486 1.4484387 1.4513200 :EIG00076: 1.4513200 1.4624447 1.4624447 1.5028952 1.5633364 :EIG00081: 1.6046121 1.6794603 1.7254937 1.7284419 1.7284419 :EIG00086: 1.7945519 1.8118040 1.8118040 1.8269203 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181085 0.227107 2.00000000 :BAN00039: 39 0.206253 0.284151 2.00000000 :BAN00040: 40 0.227464 0.284969 2.00000000 :BAN00041: 41 0.262358 0.316827 2.00000000 :BAN00042: 42 0.284409 0.352610 2.00000000 :BAN00043: 43 0.288224 0.387693 2.00000000 :BAN00044: 44 0.291053 0.398483 2.00000000 :BAN00045: 45 0.347372 0.422678 1.91141037 :BAN00046: 46 0.347372 0.422678 1.87364352 :BAN00047: 47 0.377253 0.508825 0.11844824 :BAN00048: 48 0.377452 0.523201 0.09649788 :BAN00049: 49 0.469077 0.615221 0.00000000 :BAN00050: 50 0.469077 0.615221 0.00000000 :BAN00051: 51 0.658944 0.741064 0.00000000 :BAN00052: 52 0.675933 0.760196 0.00000000 :BAN00053: 53 0.716584 0.785623 0.00000000 Energy to separate low and high energystates: -0.11222 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89889 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49504 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059355 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4423 6.1884 0.0280 2.1281 4.3142 0.0000 1.3071 1.2579 1.1960 2.4274 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4465 0.0732 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1666 0.3792 0.1996 6.1152 0.3306 0.0219 0.2469 :VZZ001: EFG INSIDE SPHERE 1 = 1.143510 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788961 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591710.0137 0.0103 0.5472 1.0445 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0839 -0.3476 0.0107 -0.5227 9.9573 -2.1087 0.0003 -2.3613 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1775 1.5810 0.2036 0.0564 0.3124 0.0101 0.3284 :VZZ002: EFG INSIDE SPHERE 2 = -4.360586 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892957 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1424 0.0056 -0.9327 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0799 0.1783 0.1360 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.027723 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346748 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1426 5.3196 0.0074 0.0096 0.1441 0.0019 0.1043 :VZZ004: EFG INSIDE SPHERE 4 = 1.325576 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.923670066 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3372555576 = 26.1824632067 sum_i Sigma_oo(i)*n(i)/2= 81.9728928712 *n/2= 81.9756338129 :EORB -0.681829087304 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385484822 Ry :2S 001: 2S -59.310983778 Ry :2PP001: 2P* -51.013078341 Ry :2P 001: 2P -50.095665400 Ry :3S 001: 3S -5.979236789 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.949 0.000 0.000 -618.949 :1S 002: 1S -860.212002348 Ry :2S 002: 2S -108.345167770 Ry :2PP002: 2P* -96.701617501 Ry :2P 002: 2P -94.014346713 Ry :3S 002: 3S -13.102582801 Ry :3PP002: 3P* -9.191559757 Ry :3P 002: 3P -8.822523452 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.389 0.000 0.000 97.389 :1S 003: 1S -289.310729023 Ry :2S 003: 2S -29.514767410 Ry :2PP003: 2P* -23.843413503 Ry :2P 003: 2P -23.572377832 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777338494 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.976539 0.000000 14883.114945 14889.091484 :RTO002: 2 39.003779 0.000000 34991.543247 35030.547025 :RTO003: 3 61.133741 0.000000 6037.072164 6098.205905 :RTO004: 4 23.386842 0.000000 439.213006 462.599847 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8238882 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0584212 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7881012 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929567 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467480 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8283386 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0583341 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878440 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929045 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467481 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010425 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002338 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000397 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000148 :DIS : CHARGE DISTANCE ( 0.0010425 for atom 1 spin 1) 0.0003327 :BIG check (qbig,qrms,qtot) 0.348D-03 0.378D-03 0.333D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95715 DISTAN 0.0001642 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0003156 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.421D+01 :INFO : Number of Memory Steps 8 Skipping 226 :INFO : Reduction 1.0358 Expected 0.0242 Next 0.0209 All 1.0347 :INFO : Bounds 0.639D-01 0.200D+00 0.480D+01 0.639D-01 :DIRM : MEMORY 8/8 RESCALE 4.206 RED 1.036 PRED 0.024 NEXT 0.021 :INFO : DMIXM and Projections 0.639D-01 0.209D-01 :DIRP : |BROYD|= 0.452D-04 |PRATT|= 0.163D-03 ANGLE= 139.4 DEGREES :DIRB : |BROYD|= 0.142D-03 |PRATT|= 0.861D-03 ANGLE= 155.3 DEGREES MSEC1 MIXING SCHEME WITH 0.064 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8283387 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0583367 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878412 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929043 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467484 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.908376 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.624 0.000 0.000 174.624 partial forces :FOR003: 3.ATOM 3.029 0.000 0.000 -3.029 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.624 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.029 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.624000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.029000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE710:710. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39259E+00 :EFG001: EFG = 0.98347 *10**21 V / m**2 V20 TOT/SRF= 0.85171 -0.02278 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49173 0.00000 0.00000 -0.49173 0.00000 0.00000 0.00000 -0.49173 0.00000 0.00000 -0.49173 0.00000 0.00000 0.00000 0.98347 0.00000 0.00000 0.98347 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17757E+00 :EFG002: EFG = -4.39954 *10**21 V / m**2 V20 TOT/SRF= -3.81011 -0.01415 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19977 0.00000 0.00000 2.19977 0.00000 0.00000 0.00000 2.19977 0.00000 0.00000 2.19977 0.00000 0.00000 0.00000 -4.39954 0.00000 0.00000 -4.39954 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10536E+00 :EFG003: EFG = -0.04308 *10**21 V / m**2 V20 TOT/SRF= -0.03731 -0.01078 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02154 0.00000 0.00000 0.02154 0.00000 0.00000 0.00000 0.02154 0.00000 0.00000 0.02154 0.00000 0.00000 0.00000 -0.04308 0.00000 0.00000 -0.04308 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51436E+00 :EFG004: EFG = 1.30495 *10**21 V / m**2 V20 TOT/SRF= 1.13012 -0.01522 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65247 0.00000 0.00000 -0.65247 0.00000 0.00000 0.00000 -0.65247 0.00000 0.00000 -0.65247 0.00000 0.00000 0.00000 1.30495 0.00000 0.00000 1.30495 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 793.547 0.000 0.000 793.547 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.420 0.000 0.000 -100.420 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153133E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153133E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898210E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898210E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312655E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312655E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105072E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105072E-01 :DEN : DENSITY INTEGRALS = -7306.511450 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51837 0.20498 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28716 -0.51837 -0.76880 v5,v5c,v5x -0.51986 0.20498 -0.72484 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14895 0.74867 -0.59972 v5,v5c,v5x 0.14895 0.74867 -0.59972 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4911322 -3.4911322 -3.4847433 -3.4847433 -3.4817953 :EIG00006: -3.4803832 -2.5413764 -2.5386310 -2.1099642 -2.1098005 :EIG00011: -2.1089980 -2.1089975 -2.1086347 -2.1086347 -2.1085564 :EIG00016: -2.1085564 -2.1071685 -2.1071548 -1.3820031 -1.3256195 :EIG00021: -1.1457495 -1.1457495 -1.1417451 -1.1414380 -1.1414380 :EIG00026: -1.1166689 -0.4272928 -0.3423659 -0.0393609 -0.0393609 :EIG00031: -0.0338176 0.0032539 0.0698244 0.0698244 0.1103786 :EIG00036: 0.1567856 0.1956049 0.1956049 0.2382324 0.2827241 :EIG00041: 0.2827241 0.3500457 0.3760233 0.3984734 0.4221920 :EIG00046: 0.4221920 0.4444649 0.4998993 0.6152197 0.6152197 :EIG00051: 0.6699468 0.6775926 0.7192911 0.7198006 0.7793767 :EIG00056: 0.7976275 0.8168070 0.8668727 0.8668727 0.8748452 :EIG00061: 0.8778910 0.8778910 0.9235859 0.9291898 1.0158338 :EIG00066: 1.0246288 1.0246288 1.1679477 1.2417357 1.2549842 :EIG00071: 1.2549842 1.2789445 1.4460481 1.4484388 1.4513202 :EIG00076: 1.4513202 1.4624439 1.4624439 1.5028946 1.5633367 :EIG00081: 1.6046120 1.6794598 1.7254939 1.7284415 1.7284415 :EIG00086: 1.7945507 1.8118036 1.8118036 1.8269205 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181085 0.227107 2.00000000 :BAN00039: 39 0.206253 0.284151 2.00000000 :BAN00040: 40 0.227464 0.284969 2.00000000 :BAN00041: 41 0.262358 0.316826 2.00000000 :BAN00042: 42 0.284409 0.352610 2.00000000 :BAN00043: 43 0.288224 0.387693 2.00000000 :BAN00044: 44 0.291053 0.398481 2.00000000 :BAN00045: 45 0.347372 0.422678 1.91140734 :BAN00046: 46 0.347372 0.422678 1.87364436 :BAN00047: 47 0.377253 0.508824 0.11844859 :BAN00048: 48 0.377452 0.523200 0.09649970 :BAN00049: 49 0.469076 0.615220 0.00000000 :BAN00050: 50 0.469076 0.615220 0.00000000 :BAN00051: 51 0.658943 0.741063 0.00000000 :BAN00052: 52 0.675933 0.760195 0.00000000 :BAN00053: 53 0.716584 0.785622 0.00000000 Energy to separate low and high energystates: -0.11222 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89889 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49503 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059357 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4423 6.1884 0.0280 2.1281 4.3142 0.0000 1.3071 1.2579 1.1960 2.4274 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4465 0.0732 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1666 0.3792 0.1996 6.1152 0.3306 0.0219 0.2469 :VZZ001: EFG INSIDE SPHERE 1 = 1.144685 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788961 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591710.0137 0.0103 0.5472 1.0445 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0839 -0.3476 0.0107 -0.5227 9.9573 -2.1087 0.0003 -2.3613 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1775 1.5810 0.2036 0.0564 0.3124 0.0101 0.3284 :VZZ002: EFG INSIDE SPHERE 2 = -4.360523 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892958 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1424 0.0056 -0.9327 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0799 0.1783 0.1360 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.027734 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346748 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1426 5.3196 0.0074 0.0096 0.1441 0.0019 0.1043 :VZZ004: EFG INSIDE SPHERE 4 = 1.325578 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.923763918 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3372555576 = 26.1824632067 sum_i Sigma_oo(i)*n(i)/2= 81.9728928712 *n/2= 81.9756338129 :EORB -0.681829087304 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385488607 Ry :2S 001: 2S -59.310988233 Ry :2PP001: 2P* -51.013082756 Ry :2P 001: 2P -50.095669818 Ry :3S 001: 3S -5.979238589 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.942 0.000 0.000 -618.942 :1S 002: 1S -860.212003939 Ry :2S 002: 2S -108.345169178 Ry :2PP002: 2P* -96.701618936 Ry :2P 002: 2P -94.014348145 Ry :3S 002: 3S -13.102584048 Ry :3PP002: 3P* -9.191561002 Ry :3P 002: 3P -8.822524696 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.389 0.000 0.000 97.389 :1S 003: 1S -289.310730011 Ry :2S 003: 2S -29.514768835 Ry :2PP003: 2P* -23.843414887 Ry :2P 003: 2P -23.572379220 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777340527 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.976520 0.000000 14883.115126 14889.091647 :RTO002: 2 39.003793 0.000000 34991.543167 35030.546959 :RTO003: 3 61.133746 0.000000 6037.072170 6098.205916 :RTO004: 4 23.386843 0.000000 439.213008 462.599851 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8238812 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0584232 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7881017 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929574 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467483 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8283387 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0583367 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878412 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929043 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467484 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010623 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002369 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000403 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000143 :DIS : CHARGE DISTANCE ( 0.0010623 for atom 1 spin 1) 0.0003384 :BIG check (qbig,qrms,qtot) 0.354D-03 0.385D-03 0.338D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95713 DISTAN 0.0001670 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0003209 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.419D+01 :INFO : Number of Memory Steps 8 Skipping 227 :INFO : Reduction 1.0171 Expected 0.0209 Next 0.0150 All 1.0170 :INFO : Bounds 0.629D-01 0.200D+00 0.668D+01 0.629D-01 :DIRM : MEMORY 8/8 RESCALE 4.191 RED 1.017 PRED 0.021 NEXT 0.015 :INFO : DMIXM and Projections 0.629D-01 0.150D-01 :DIRP : |BROYD|= 0.117D-03 |PRATT|= 0.162D-03 ANGLE= 154.1 DEGREES :DIRB : |BROYD|= 0.444D-03 |PRATT|= 0.861D-03 ANGLE= 156.5 DEGREES MSEC1 MIXING SCHEME WITH 0.063 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8283411 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0583440 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878325 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929027 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467502 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.908376 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.605 0.000 0.000 174.605 partial forces :FOR003: 3.ATOM 3.031 0.000 0.000 -3.031 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.605 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.031 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.605000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.031000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE711:711. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39260E+00 :EFG001: EFG = 0.98048 *10**21 V / m**2 V20 TOT/SRF= 0.84912 -0.02277 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49024 0.00000 0.00000 -0.49024 0.00000 0.00000 0.00000 -0.49024 0.00000 0.00000 -0.49024 0.00000 0.00000 0.00000 0.98048 0.00000 0.00000 0.98048 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17757E+00 :EFG002: EFG = -4.40031 *10**21 V / m**2 V20 TOT/SRF= -3.81078 -0.01417 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20016 0.00000 0.00000 2.20016 0.00000 0.00000 0.00000 2.20016 0.00000 0.00000 2.20016 0.00000 0.00000 0.00000 -4.40031 0.00000 0.00000 -4.40031 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10536E+00 :EFG003: EFG = -0.04330 *10**21 V / m**2 V20 TOT/SRF= -0.03750 -0.01078 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02165 0.00000 0.00000 0.02165 0.00000 0.00000 0.00000 0.02165 0.00000 0.00000 0.02165 0.00000 0.00000 0.00000 -0.04330 0.00000 0.00000 -0.04330 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51435E+00 :EFG004: EFG = 1.30487 *10**21 V / m**2 V20 TOT/SRF= 1.13005 -0.01522 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65244 0.00000 0.00000 -0.65244 0.00000 0.00000 0.00000 -0.65244 0.00000 0.00000 -0.65244 0.00000 0.00000 0.00000 1.30487 0.00000 0.00000 1.30487 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 793.403 0.000 0.000 793.403 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.461 0.000 0.000 -100.461 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4152982E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4152982E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898127E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898127E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312630E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312630E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105067E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105067E-01 :DEN : DENSITY INTEGRALS = -7306.510651 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51836 0.20498 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28716 -0.51836 -0.76880 v5,v5c,v5x -0.51986 0.20498 -0.72484 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14895 0.74867 -0.59972 v5,v5c,v5x 0.14895 0.74867 -0.59972 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4911405 -3.4911405 -3.4847517 -3.4847517 -3.4817926 :EIG00006: -3.4803806 -2.5413812 -2.5386359 -2.1099679 -2.1098042 :EIG00011: -2.1090017 -2.1090012 -2.1086377 -2.1086377 -2.1085594 :EIG00016: -2.1085594 -2.1071713 -2.1071575 -1.3820062 -1.3256225 :EIG00021: -1.1457544 -1.1457544 -1.1417495 -1.1414430 -1.1414430 :EIG00026: -1.1166732 -0.4272911 -0.3423665 -0.0393638 -0.0393638 :EIG00031: -0.0338204 0.0032506 0.0698214 0.0698214 0.1103804 :EIG00036: 0.1567850 0.1956055 0.1956055 0.2382287 0.2827247 :EIG00041: 0.2827247 0.3500471 0.3760234 0.3984668 0.4221920 :EIG00046: 0.4221920 0.4444572 0.4998975 0.6152168 0.6152168 :EIG00051: 0.6699467 0.6775896 0.7192883 0.7197976 0.7793720 :EIG00056: 0.7976237 0.8168021 0.8668699 0.8668699 0.8748421 :EIG00061: 0.8778873 0.8778873 0.9235845 0.9291911 1.0158324 :EIG00066: 1.0246279 1.0246279 1.1679469 1.2417352 1.2549834 :EIG00071: 1.2549834 1.2789413 1.4460465 1.4484388 1.4513210 :EIG00076: 1.4513210 1.4624416 1.4624416 1.5028925 1.5633386 :EIG00081: 1.6046120 1.6794578 1.7254946 1.7284405 1.7284405 :EIG00086: 1.7945481 1.8118026 1.8118026 1.8269208 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181086 0.227105 2.00000000 :BAN00039: 39 0.206254 0.284151 2.00000000 :BAN00040: 40 0.227464 0.284967 2.00000000 :BAN00041: 41 0.262355 0.316823 2.00000000 :BAN00042: 42 0.284410 0.352611 2.00000000 :BAN00043: 43 0.288224 0.387693 2.00000000 :BAN00044: 44 0.291056 0.398474 2.00000000 :BAN00045: 45 0.347372 0.422678 1.91139855 :BAN00046: 46 0.347372 0.422678 1.87364599 :BAN00047: 47 0.377252 0.508822 0.11845092 :BAN00048: 48 0.377451 0.523198 0.09650454 :BAN00049: 49 0.469073 0.615217 0.00000000 :BAN00050: 50 0.469073 0.615217 0.00000000 :BAN00051: 51 0.658939 0.741061 0.00000000 :BAN00052: 52 0.675930 0.760193 0.00000000 :BAN00053: 53 0.716585 0.785619 0.00000000 Energy to separate low and high energystates: -0.11223 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89889 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49503 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059362 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4423 6.1884 0.0280 2.1281 4.3142 0.0000 1.3071 1.2580 1.1960 2.4274 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4465 0.0732 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1666 0.3792 0.1996 6.1153 0.3306 0.0219 0.2469 :VZZ001: EFG INSIDE SPHERE 1 = 1.148021 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788963 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591710.0137 0.0103 0.5472 1.0445 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0839 -0.3476 0.0107 -0.5227 9.9573 -2.1087 0.0003 -2.3614 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1775 1.5810 0.2036 0.0564 0.3124 0.0101 0.3284 :VZZ002: EFG INSIDE SPHERE 2 = -4.360268 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892960 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1424 0.0056 -0.9327 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0799 0.1783 0.1360 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.027766 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346749 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1426 5.3196 0.0074 0.0096 0.1441 0.0019 0.1043 :VZZ004: EFG INSIDE SPHERE 4 = 1.325605 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.924019690 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3372555576 = 26.1824632067 sum_i Sigma_oo(i)*n(i)/2= 81.9728928712 *n/2= 81.9756338129 :EORB -0.681829087304 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385502803 Ry :2S 001: 2S -59.311003547 Ry :2PP001: 2P* -51.013098102 Ry :2P 001: 2P -50.095685158 Ry :3S 001: 3S -5.979244136 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.879 0.000 0.000 -618.879 :1S 002: 1S -860.212007643 Ry :2S 002: 2S -108.345172558 Ry :2PP002: 2P* -96.701622355 Ry :2P 002: 2P -94.014351559 Ry :3S 002: 3S -13.102587390 Ry :3PP002: 3P* -9.191564341 Ry :3P 002: 3P -8.822528034 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.404 0.000 0.000 97.404 :1S 003: 1S -289.310732104 Ry :2S 003: 2S -29.514772805 Ry :2PP003: 2P* -23.843418665 Ry :2P 003: 2P -23.572383010 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777347133 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.976456 0.000000 14883.115476 14889.091932 :RTO002: 2 39.003833 0.000000 34991.543076 35030.546910 :RTO003: 3 61.133761 0.000000 6037.072159 6098.205920 :RTO004: 4 23.386852 0.000000 439.213015 462.599867 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8238627 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0584279 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7881030 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929601 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467488 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8283411 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0583440 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878325 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929027 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467502 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011270 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002465 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000436 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000102 :DIS : CHARGE DISTANCE ( 0.0011270 for atom 1 spin 1) 0.0003568 :BIG check (qbig,qrms,qtot) 0.376D-03 0.408D-03 0.357D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95709 DISTAN 0.0001758 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0003380 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.418D+01 :INFO : Number of Memory Steps 8 Skipping 228 :INFO : Reduction 1.0529 Expected 0.0150 Next 0.0166 All 1.0532 :INFO : Bounds 0.597D-01 0.200D+00 0.601D+01 0.597D-01 :DIRM : MEMORY 8/8 RESCALE 4.176 RED 1.053 PRED 0.015 NEXT 0.017 :INFO : DMIXM and Projections 0.597D-01 0.166D-01 :DIRP : |BROYD|= 0.343D-04 |PRATT|= 0.162D-03 ANGLE= 47.7 DEGREES :DIRB : |BROYD|= 0.106D-03 |PRATT|= 0.861D-03 ANGLE= 30.7 DEGREES MSEC1 MIXING SCHEME WITH 0.060 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8283394 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0583424 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878348 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929030 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467500 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.908376 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.524 0.000 0.000 174.524 partial forces :FOR003: 3.ATOM 3.057 0.000 0.000 -3.057 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.524 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.057 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.524000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.057000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE712:712. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39260E+00 :EFG001: EFG = 0.98170 *10**21 V / m**2 V20 TOT/SRF= 0.85018 -0.02277 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49085 0.00000 0.00000 -0.49085 0.00000 0.00000 0.00000 -0.49085 0.00000 0.00000 -0.49085 0.00000 0.00000 0.00000 0.98170 0.00000 0.00000 0.98170 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17757E+00 :EFG002: EFG = -4.40063 *10**21 V / m**2 V20 TOT/SRF= -3.81106 -0.01417 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20032 0.00000 0.00000 2.20032 0.00000 0.00000 0.00000 2.20032 0.00000 0.00000 2.20032 0.00000 0.00000 0.00000 -4.40063 0.00000 0.00000 -4.40063 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10536E+00 :EFG003: EFG = -0.04329 *10**21 V / m**2 V20 TOT/SRF= -0.03749 -0.01078 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02164 0.00000 0.00000 0.02164 0.00000 0.00000 0.00000 0.02164 0.00000 0.00000 0.02164 0.00000 0.00000 0.00000 -0.04329 0.00000 0.00000 -0.04329 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51436E+00 :EFG004: EFG = 1.30491 *10**21 V / m**2 V20 TOT/SRF= 1.13008 -0.01522 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65245 0.00000 0.00000 -0.65245 0.00000 0.00000 0.00000 -0.65245 0.00000 0.00000 -0.65245 0.00000 0.00000 0.00000 1.30491 0.00000 0.00000 1.30491 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 793.406 0.000 0.000 793.406 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.493 0.000 0.000 -100.493 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4152973E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4152973E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898042E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898042E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312636E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312636E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105068E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105068E-01 :DEN : DENSITY INTEGRALS = -7306.510839 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51836 0.20498 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28716 -0.51836 -0.76880 v5,v5c,v5x -0.51986 0.20498 -0.72484 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14895 0.74867 -0.59972 v5,v5c,v5x 0.14895 0.74867 -0.59972 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4911388 -3.4911388 -3.4847499 -3.4847499 -3.4817933 :EIG00006: -3.4803812 -2.5413801 -2.5386347 -2.1099670 -2.1098033 :EIG00011: -2.1090008 -2.1090003 -2.1086368 -2.1086368 -2.1085584 :EIG00016: -2.1085584 -2.1071704 -2.1071566 -1.3820044 -1.3256207 :EIG00021: -1.1457532 -1.1457532 -1.1417484 -1.1414418 -1.1414418 :EIG00026: -1.1166721 -0.4272914 -0.3423663 -0.0393620 -0.0393620 :EIG00031: -0.0338188 0.0032523 0.0698232 0.0698232 0.1103800 :EIG00036: 0.1567853 0.1956054 0.1956054 0.2382295 0.2827246 :EIG00041: 0.2827246 0.3500468 0.3760234 0.3984683 0.4221920 :EIG00046: 0.4221920 0.4444589 0.4998980 0.6152173 0.6152173 :EIG00051: 0.6699467 0.6775903 0.7192888 0.7197983 0.7793732 :EIG00056: 0.7976246 0.8168032 0.8668707 0.8668707 0.8748429 :EIG00061: 0.8778882 0.8778882 0.9235852 0.9291908 1.0158327 :EIG00066: 1.0246281 1.0246281 1.1679474 1.2417354 1.2549837 :EIG00071: 1.2549837 1.2789422 1.4460468 1.4484387 1.4513208 :EIG00076: 1.4513208 1.4624424 1.4624424 1.5028932 1.5633384 :EIG00081: 1.6046124 1.6794585 1.7254944 1.7284407 1.7284407 :EIG00086: 1.7945494 1.8118029 1.8118029 1.8269203 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181086 0.227105 2.00000000 :BAN00039: 39 0.206254 0.284151 2.00000000 :BAN00040: 40 0.227464 0.284968 2.00000000 :BAN00041: 41 0.262355 0.316824 2.00000000 :BAN00042: 42 0.284410 0.352611 2.00000000 :BAN00043: 43 0.288224 0.387693 2.00000000 :BAN00044: 44 0.291055 0.398475 2.00000000 :BAN00045: 45 0.347372 0.422678 1.91140049 :BAN00046: 46 0.347372 0.422678 1.87364562 :BAN00047: 47 0.377253 0.508822 0.11845046 :BAN00048: 48 0.377451 0.523198 0.09650343 :BAN00049: 49 0.469073 0.615217 0.00000000 :BAN00050: 50 0.469073 0.615217 0.00000000 :BAN00051: 51 0.658940 0.741062 0.00000000 :BAN00052: 52 0.675930 0.760193 0.00000000 :BAN00053: 53 0.716584 0.785620 0.00000000 Energy to separate low and high energystates: -0.11222 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89889 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49503 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059360 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4423 6.1884 0.0280 2.1281 4.3142 0.0000 1.3071 1.2580 1.1960 2.4274 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4465 0.0732 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1666 0.3792 0.1996 6.1153 0.3306 0.0219 0.2469 :VZZ001: EFG INSIDE SPHERE 1 = 1.147292 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788962 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591710.0137 0.0103 0.5472 1.0445 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0839 -0.3476 0.0107 -0.5227 9.9573 -2.1087 0.0003 -2.3614 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1775 1.5810 0.2036 0.0564 0.3124 0.0101 0.3284 :VZZ002: EFG INSIDE SPHERE 2 = -4.360270 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892960 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1424 0.0056 -0.9327 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0799 0.1783 0.1360 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.027769 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346748 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1426 5.3196 0.0074 0.0096 0.1441 0.0019 0.1043 :VZZ004: EFG INSIDE SPHERE 4 = 1.325618 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.923940093 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3372555576 = 26.1824632067 sum_i Sigma_oo(i)*n(i)/2= 81.9728928712 *n/2= 81.9756338129 :EORB -0.681829087304 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385502119 Ry :2S 001: 2S -59.311001417 Ry :2PP001: 2P* -51.013096129 Ry :2P 001: 2P -50.095683172 Ry :3S 001: 3S -5.979242993 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.875 0.000 0.000 -618.875 :1S 002: 1S -860.212006328 Ry :2S 002: 2S -108.345171387 Ry :2PP002: 2P* -96.701621162 Ry :2P 002: 2P -94.014350370 Ry :3S 002: 3S -13.102586425 Ry :3PP002: 3P* -9.191563377 Ry :3P 002: 3P -8.822527074 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.428 0.000 0.000 97.428 :1S 003: 1S -289.310731669 Ry :2S 003: 2S -29.514771862 Ry :2PP003: 2P* -23.843417774 Ry :2P 003: 2P -23.572382115 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777344017 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.976469 0.000000 14883.115379 14889.091848 :RTO002: 2 39.003824 0.000000 34991.543120 35030.546943 :RTO003: 3 61.133759 0.000000 6037.072154 6098.205912 :RTO004: 4 23.386847 0.000000 439.213013 462.599861 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8238690 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0584263 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7881027 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929598 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467478 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8283394 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0583424 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878348 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929030 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467500 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011129 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002441 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000432 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000120 :DIS : CHARGE DISTANCE ( 0.0011129 for atom 1 spin 1) 0.0003530 :BIG check (qbig,qrms,qtot) 0.371D-03 0.403D-03 0.353D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95711 DISTAN 0.0001739 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0003343 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.417D+01 :INFO : Number of Memory Steps 8 Skipping 229 :INFO : Reduction 0.9891 Expected 0.0166 Next 0.0118 All 0.9890 :INFO : Bounds 0.603D-01 0.200D+00 0.844D+01 0.603D-01 :DIRM : MEMORY 8/8 RESCALE 4.169 RED 0.989 PRED 0.017 NEXT 0.012 :INFO : DMIXM and Projections 0.603D-01 0.118D-01 :DIRP : |BROYD|= 0.827D-04 |PRATT|= 0.161D-03 ANGLE= 98.4 DEGREES :DIRB : |BROYD|= 0.148D-03 |PRATT|= 0.861D-03 ANGLE= 118.6 DEGREES MSEC1 MIXING SCHEME WITH 0.060 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8283441 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0583432 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878323 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929023 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467501 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.908377 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.531 0.000 0.000 174.531 partial forces :FOR003: 3.ATOM 3.065 0.000 0.000 -3.065 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.531 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.065 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.531000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.065000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE713:713. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39260E+00 :EFG001: EFG = 0.97866 *10**21 V / m**2 V20 TOT/SRF= 0.84754 -0.02276 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48933 0.00000 0.00000 -0.48933 0.00000 0.00000 0.00000 -0.48933 0.00000 0.00000 -0.48933 0.00000 0.00000 0.00000 0.97866 0.00000 0.00000 0.97866 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17757E+00 :EFG002: EFG = -4.39895 *10**21 V / m**2 V20 TOT/SRF= -3.80960 -0.01416 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19947 0.00000 0.00000 2.19947 0.00000 0.00000 0.00000 2.19947 0.00000 0.00000 2.19947 0.00000 0.00000 0.00000 -4.39895 0.00000 0.00000 -4.39895 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10536E+00 :EFG003: EFG = -0.04313 *10**21 V / m**2 V20 TOT/SRF= -0.03736 -0.01078 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02157 0.00000 0.00000 0.02157 0.00000 0.00000 0.00000 0.02157 0.00000 0.00000 0.02157 0.00000 0.00000 0.00000 -0.04313 0.00000 0.00000 -0.04313 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51435E+00 :EFG004: EFG = 1.30478 *10**21 V / m**2 V20 TOT/SRF= 1.12997 -0.01522 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65239 0.00000 0.00000 -0.65239 0.00000 0.00000 0.00000 -0.65239 0.00000 0.00000 -0.65239 0.00000 0.00000 0.00000 1.30478 0.00000 0.00000 1.30478 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 793.477 0.000 0.000 793.477 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.352 0.000 0.000 -100.352 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153128E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153128E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898419E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898419E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312637E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312637E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105066E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105066E-01 :DEN : DENSITY INTEGRALS = -7306.510694 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51836 0.20498 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28716 -0.51836 -0.76880 v5,v5c,v5x -0.51986 0.20498 -0.72484 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14895 0.74867 -0.59972 v5,v5c,v5x 0.14895 0.74867 -0.59972 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4911400 -3.4911400 -3.4847511 -3.4847511 -3.4817922 :EIG00006: -3.4803802 -2.5413811 -2.5386358 -2.1099678 -2.1098041 :EIG00011: -2.1090016 -2.1090011 -2.1086381 -2.1086381 -2.1085598 :EIG00016: -2.1085598 -2.1071719 -2.1071581 -1.3820085 -1.3256252 :EIG00021: -1.1457543 -1.1457543 -1.1417494 -1.1414429 -1.1414429 :EIG00026: -1.1166735 -0.4272912 -0.3423664 -0.0393663 -0.0393663 :EIG00031: -0.0338224 0.0032483 0.0698187 0.0698187 0.1103803 :EIG00036: 0.1567846 0.1956056 0.1956056 0.2382289 0.2827248 :EIG00041: 0.2827248 0.3500472 0.3760235 0.3984670 0.4221922 :EIG00046: 0.4221922 0.4444576 0.4998974 0.6152174 0.6152174 :EIG00051: 0.6699466 0.6775896 0.7192885 0.7197975 0.7793720 :EIG00056: 0.7976238 0.8168023 0.8668698 0.8668698 0.8748421 :EIG00061: 0.8778874 0.8778874 0.9235838 0.9291910 1.0158326 :EIG00066: 1.0246281 1.0246281 1.1679460 1.2417348 1.2549832 :EIG00071: 1.2549832 1.2789415 1.4460469 1.4484391 1.4513209 :EIG00076: 1.4513209 1.4624413 1.4624413 1.5028920 1.5633379 :EIG00081: 1.6046110 1.6794570 1.7254949 1.7284407 1.7284407 :EIG00086: 1.7945465 1.8118025 1.8118025 1.8269220 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181086 0.227105 2.00000000 :BAN00039: 39 0.206254 0.284151 2.00000000 :BAN00040: 40 0.227464 0.284968 2.00000000 :BAN00041: 41 0.262355 0.316823 2.00000000 :BAN00042: 42 0.284410 0.352611 2.00000000 :BAN00043: 43 0.288224 0.387693 2.00000000 :BAN00044: 44 0.291055 0.398474 2.00000000 :BAN00045: 45 0.347372 0.422679 1.91139864 :BAN00046: 46 0.347372 0.422679 1.87364591 :BAN00047: 47 0.377253 0.508822 0.11845068 :BAN00048: 48 0.377451 0.523198 0.09650477 :BAN00049: 49 0.469073 0.615217 0.00000000 :BAN00050: 50 0.469073 0.615217 0.00000000 :BAN00051: 51 0.658939 0.741061 0.00000000 :BAN00052: 52 0.675930 0.760193 0.00000000 :BAN00053: 53 0.716585 0.785619 0.00000000 Energy to separate low and high energystates: -0.11223 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89889 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49503 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059362 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4423 6.1884 0.0280 2.1281 4.3142 0.0000 1.3071 1.2580 1.1960 2.4274 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4465 0.0732 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1666 0.3792 0.1996 6.1153 0.3306 0.0219 0.2469 :VZZ001: EFG INSIDE SPHERE 1 = 1.148027 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788962 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591710.0137 0.0103 0.5472 1.0445 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0839 -0.3476 0.0107 -0.5227 9.9573 -2.1087 0.0003 -2.3613 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1775 1.5810 0.2036 0.0564 0.3124 0.0101 0.3284 :VZZ002: EFG INSIDE SPHERE 2 = -4.360408 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892959 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1424 0.0056 -0.9327 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0799 0.1783 0.1360 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.027728 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346751 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1426 5.3196 0.0074 0.0096 0.1441 0.0019 0.1043 :VZZ004: EFG INSIDE SPHERE 4 = 1.325560 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.924054433 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3372555576 = 26.1824632067 sum_i Sigma_oo(i)*n(i)/2= 81.9728928712 *n/2= 81.9756338129 :EORB -0.681829087304 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385495527 Ry :2S 001: 2S -59.310999331 Ry :2PP001: 2P* -51.013093460 Ry :2P 001: 2P -50.095680554 Ry :3S 001: 3S -5.979243532 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.922 0.000 0.000 -618.922 :1S 002: 1S -860.212008387 Ry :2S 002: 2S -108.345173222 Ry :2PP002: 2P* -96.701623034 Ry :2P 002: 2P -94.014352236 Ry :3S 002: 3S -13.102587651 Ry :3PP002: 3P* -9.191564598 Ry :3P 002: 3P -8.822528283 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.329 0.000 0.000 97.329 :1S 003: 1S -289.310731400 Ry :2S 003: 2S -29.514772501 Ry :2PP003: 2P* -23.843418315 Ry :2P 003: 2P -23.572382662 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777351051 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.976464 0.000000 14883.115439 14889.091903 :RTO002: 2 39.003833 0.000000 34991.543067 35030.546900 :RTO003: 3 61.133758 0.000000 6037.072173 6098.205931 :RTO004: 4 23.386858 0.000000 439.213016 462.599874 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8238601 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0584282 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7881027 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929593 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467510 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8283441 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0583432 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878323 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929023 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467501 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011220 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002465 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000434 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000075 :DIS : CHARGE DISTANCE ( 0.0011220 for atom 1 spin 1) 0.0003549 :BIG check (qbig,qrms,qtot) 0.374D-03 0.406D-03 0.355D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95709 DISTAN 0.0001750 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0003369 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.468D+01 :INFO : Number of Memory Steps 8 Skipping 230 :INFO : Reduction 1.0071 Expected 0.0118 Next 0.1825 All 1.0077 :INFO : Bounds 0.599D-01 0.200D+00 0.548D+00 0.599D-01 :DIRM : MEMORY 8/8 RESCALE 4.685 RED 1.007 PRED 0.012 NEXT 0.182 :INFO : DMIXM and Projections 0.599D-01 0.182D+00 :DIRP : |BROYD|= 0.275D-02 |PRATT|= 0.181D-03 ANGLE= 28.9 DEGREES :DIRB : |BROYD|= 0.904D-02 |PRATT|= 0.865D-03 ANGLE= 25.9 DEGREES MSEC1 MIXING SCHEME WITH 0.060 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8282677 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0582060 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7880076 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929214 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467310 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.908375 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.555 0.000 0.000 174.555 partial forces :FOR003: 3.ATOM 3.023 0.000 0.000 -3.023 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.555 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.023 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.555000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.023000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE714:714. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39240E+00 :EFG001: EFG = 1.03679 *10**21 V / m**2 V20 TOT/SRF= 0.89789 -0.02299 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51840 0.00000 0.00000 -0.51840 0.00000 0.00000 0.00000 -0.51840 0.00000 0.00000 -0.51840 0.00000 0.00000 0.00000 1.03679 0.00000 0.00000 1.03679 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17759E+00 :EFG002: EFG = -4.38851 *10**21 V / m**2 V20 TOT/SRF= -3.80056 -0.01399 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19425 0.00000 0.00000 2.19425 0.00000 0.00000 0.00000 2.19425 0.00000 0.00000 2.19425 0.00000 0.00000 0.00000 -4.38851 0.00000 0.00000 -4.38851 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10543E+00 :EFG003: EFG = -0.03899 *10**21 V / m**2 V20 TOT/SRF= -0.03377 -0.01073 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.01949 0.00000 0.00000 0.01949 0.00000 0.00000 0.00000 0.01949 0.00000 0.00000 0.01949 0.00000 0.00000 0.00000 -0.03899 0.00000 0.00000 -0.03899 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51441E+00 :EFG004: EFG = 1.30540 *10**21 V / m**2 V20 TOT/SRF= 1.13051 -0.01525 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65270 0.00000 0.00000 -0.65270 0.00000 0.00000 0.00000 -0.65270 0.00000 0.00000 -0.65270 0.00000 0.00000 0.00000 1.30540 0.00000 0.00000 1.30540 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 795.220 0.000 0.000 795.220 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.056 0.000 0.000 -100.056 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4156351E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4156351E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3899710E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3899710E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1313234E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1313234E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105043E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105043E-01 :DEN : DENSITY INTEGRALS = -7306.526560 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51851 0.20501 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28725 -0.51851 -0.76873 v5,v5c,v5x -0.51984 0.20501 -0.72485 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14897 0.74867 -0.59969 v5,v5c,v5x 0.14897 0.74867 -0.59969 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4909702 -3.4909702 -3.4845797 -3.4845797 -3.4818549 :EIG00006: -3.4804427 -2.5412924 -2.5385470 -2.1098881 -2.1097245 :EIG00011: -2.1089229 -2.1089224 -2.1085697 -2.1085697 -2.1084914 :EIG00016: -2.1084914 -2.1071063 -2.1070925 -1.3819390 -1.3255564 :EIG00021: -1.1456649 -1.1456649 -1.1416673 -1.1413530 -1.1413530 :EIG00026: -1.1165925 -0.4273169 -0.3423522 -0.0392991 -0.0392991 :EIG00031: -0.0337598 0.0033196 0.0698875 0.0698875 0.1103521 :EIG00036: 0.1568102 0.1955950 0.1955950 0.2383159 0.2827161 :EIG00041: 0.2827161 0.3500115 0.3760158 0.3986084 0.4221920 :EIG00046: 0.4221920 0.4446198 0.4999344 0.6152682 0.6152682 :EIG00051: 0.6699502 0.6776394 0.7193462 0.7198451 0.7794586 :EIG00056: 0.7976941 0.8168906 0.8669223 0.8669223 0.8748977 :EIG00061: 0.8779546 0.8779546 0.9236175 0.9291669 1.0158535 :EIG00066: 1.0246486 1.0246486 1.1679674 1.2417470 1.2550036 :EIG00071: 1.2550036 1.2790078 1.4460769 1.4484355 1.4513069 :EIG00076: 1.4513069 1.4624865 1.4624865 1.5029265 1.5633105 :EIG00081: 1.6046154 1.6794893 1.7254805 1.7284577 1.7284577 :EIG00086: 1.7946081 1.8118245 1.8118245 1.8269103 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181075 0.227131 2.00000000 :BAN00039: 39 0.206251 0.284155 2.00000000 :BAN00040: 40 0.227477 0.284993 2.00000000 :BAN00041: 41 0.262380 0.316885 2.00000000 :BAN00042: 42 0.284410 0.352583 2.00000000 :BAN00043: 43 0.288223 0.387691 2.00000000 :BAN00044: 44 0.291023 0.398616 2.00000000 :BAN00045: 45 0.347371 0.422678 1.91157648 :BAN00046: 46 0.347371 0.422678 1.87359921 :BAN00047: 47 0.377262 0.508862 0.11842284 :BAN00048: 48 0.377461 0.523240 0.09640148 :BAN00049: 49 0.469139 0.615268 0.00000000 :BAN00050: 50 0.469139 0.615268 0.00000000 :BAN00051: 51 0.658998 0.741101 0.00000000 :BAN00052: 52 0.675980 0.760236 0.00000000 :BAN00053: 53 0.716572 0.785671 0.00000000 Energy to separate low and high energystates: -0.11216 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89892 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49508 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059233 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4424 6.1881 0.0280 2.1281 4.3143 0.0000 1.3075 1.2573 1.1954 2.4279 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0904 -0.3910 6.0631 -3.4464 0.0732 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3032 0.1666 0.3793 0.1996 6.1149 0.3306 0.0219 0.2469 :VZZ001: EFG INSIDE SPHERE 1 = 1.077994 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788931 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591710.0138 0.0103 0.5472 1.0445 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0838 -0.3476 0.0107 -0.5224 9.9573 -2.1086 0.0003 -2.3610 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0871 0.1775 1.5810 0.2036 0.0565 0.3124 0.0101 0.3284 :VZZ002: EFG INSIDE SPHERE 2 = -4.364587 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892918 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5350 5.6114 -1.1424 0.0056 -0.9328 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0800 0.1782 0.1360 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.027129 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346738 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2816 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1426 5.3196 0.0074 0.0096 0.1441 0.0019 0.1043 :VZZ004: EFG INSIDE SPHERE 4 = 1.325295 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.918680894 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3372555576 = 26.1824632067 sum_i Sigma_oo(i)*n(i)/2= 81.9728928712 *n/2= 81.9756338129 :EORB -0.681829087304 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385260780 Ry :2S 001: 2S -59.310727877 Ry :2PP001: 2P* -51.012823713 Ry :2P 001: 2P -50.095410719 Ry :3S 001: 3S -5.979135188 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 619.478 0.000 0.000 -619.478 :1S 002: 1S -860.211918177 Ry :2S 002: 2S -108.345092485 Ry :2PP002: 2P* -96.701540976 Ry :2P 002: 2P -94.014270342 Ry :3S 002: 3S -13.102513075 Ry :3PP002: 3P* -9.191490137 Ry :3P 002: 3P -8.822453909 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.265 0.000 0.000 97.265 :1S 003: 1S -289.310676626 Ry :2S 003: 2S -29.514692347 Ry :2PP003: 2P* -23.843340627 Ry :2P 003: 2P -23.572304819 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777233814 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.977609 0.000000 14883.107164 14889.084773 :RTO002: 2 39.002881 0.000000 34991.546093 35030.548974 :RTO003: 3 61.133469 0.000000 6037.072068 6098.205538 :RTO004: 4 23.386740 0.000000 439.212898 462.599638 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8242898 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0582988 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7880717 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929179 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467378 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8282677 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0582060 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7880076 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929214 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467310 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001451 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000650 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000562 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000547 :DIS : CHARGE DISTANCE ( 0.0001451 for atom 1 spin 1) 0.0000803 :BIG check (qbig,qrms,qtot) 0.484D-04 0.627D-04 0.803D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95806 DISTAN 0.0000786 :CHARG: CLM CHARGE TOTAL 4.31734 DISTAN 0.0000504 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.424D+01 :INFO : Number of Memory Steps 8 Skipping 231 :INFO : Reduction 0.3347 Expected 0.1825 Next 0.9846 All 0.1698 :INFO : Bounds 0.120D+00 0.200D+00 0.102D+00 0.102D+00 :DIRM : MEMORY 8/8 RESCALE 4.238 RED 0.335 PRED 0.182 NEXT 0.985 :INFO : DMIXM and Projections 0.102D+00 0.985D+00 :DIRP : |BROYD|= 0.175D-03 |PRATT|= 0.125D-03 ANGLE= 14.3 DEGREES :DIRB : |BROYD|= 0.290D-03 |PRATT|= 0.248D-03 ANGLE= 29.6 DEGREES MSEC1 MIXING SCHEME WITH 0.102 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8282323 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0582189 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7880117 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929213 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467319 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.908372 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.742 0.000 0.000 175.742 partial forces :FOR003: 3.ATOM 2.791 0.000 0.000 -2.791 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.742 partial forces :FCA003: 3.ATOM 0.000 0.000 -2.791 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.742000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -2.791000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE715:715. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39241E+00 :EFG001: EFG = 1.03536 *10**21 V / m**2 V20 TOT/SRF= 0.89665 -0.02298 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51768 0.00000 0.00000 -0.51768 0.00000 0.00000 0.00000 -0.51768 0.00000 0.00000 -0.51768 0.00000 0.00000 0.00000 1.03536 0.00000 0.00000 1.03536 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17760E+00 :EFG002: EFG = -4.38646 *10**21 V / m**2 V20 TOT/SRF= -3.79879 -0.01399 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19323 0.00000 0.00000 2.19323 0.00000 0.00000 0.00000 2.19323 0.00000 0.00000 2.19323 0.00000 0.00000 0.00000 -4.38646 0.00000 0.00000 -4.38646 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10543E+00 :EFG003: EFG = -0.03924 *10**21 V / m**2 V20 TOT/SRF= -0.03398 -0.01073 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.01962 0.00000 0.00000 0.01962 0.00000 0.00000 0.00000 0.01962 0.00000 0.00000 0.01962 0.00000 0.00000 0.00000 -0.03924 0.00000 0.00000 -0.03924 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51440E+00 :EFG004: EFG = 1.30543 *10**21 V / m**2 V20 TOT/SRF= 1.13053 -0.01525 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65271 0.00000 0.00000 -0.65271 0.00000 0.00000 0.00000 -0.65271 0.00000 0.00000 -0.65271 0.00000 0.00000 0.00000 1.30543 0.00000 0.00000 1.30543 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 794.845 0.000 0.000 794.845 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.143 0.000 0.000 -100.143 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4156339E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4156339E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3899761E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3899761E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1313150E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1313150E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105064E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105064E-01 :DEN : DENSITY INTEGRALS = -7306.526590 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51850 0.20501 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28723 -0.51850 -0.76874 v5,v5c,v5x -0.51984 0.20501 -0.72484 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14897 0.74866 -0.59969 v5,v5c,v5x 0.14897 0.74866 -0.59969 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4909644 -3.4909644 -3.4845739 -3.4845739 -3.4818487 :EIG00006: -3.4804365 -2.5413003 -2.5385549 -2.1098835 -2.1097199 :EIG00011: -2.1089183 -2.1089179 -2.1085652 -2.1085652 -2.1084869 :EIG00016: -2.1084869 -2.1071018 -2.1070880 -1.3819472 -1.3255648 :EIG00021: -1.1456726 -1.1456726 -1.1416750 -1.1413608 -1.1413608 :EIG00026: -1.1166002 -0.4273118 -0.3423496 -0.0393070 -0.0393070 :EIG00031: -0.0337665 0.0033113 0.0698791 0.0698791 0.1103554 :EIG00036: 0.1568151 0.1956005 0.1956005 0.2383239 0.2827214 :EIG00041: 0.2827214 0.3500169 0.3760187 0.3986150 0.4221972 :EIG00046: 0.4221972 0.4446264 0.4999332 0.6152691 0.6152691 :EIG00051: 0.6699500 0.6776356 0.7193483 0.7198408 0.7794511 :EIG00056: 0.7976881 0.8168830 0.8669178 0.8669178 0.8748929 :EIG00061: 0.8779488 0.8779488 0.9236143 0.9291690 1.0158511 :EIG00066: 1.0246483 1.0246483 1.1679670 1.2417473 1.2550027 :EIG00071: 1.2550027 1.2790019 1.4460790 1.4484370 1.4513079 :EIG00076: 1.4513079 1.4624836 1.4624836 1.5029247 1.5633128 :EIG00081: 1.6046141 1.6794869 1.7254805 1.7284558 1.7284558 :EIG00086: 1.7946025 1.8118240 1.8118240 1.8269094 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181080 0.227134 2.00000000 :BAN00039: 39 0.206256 0.284159 2.00000000 :BAN00040: 40 0.227483 0.284996 2.00000000 :BAN00041: 41 0.262385 0.316892 2.00000000 :BAN00042: 42 0.284417 0.352589 2.00000000 :BAN00043: 43 0.288230 0.387693 2.00000000 :BAN00044: 44 0.291027 0.398622 2.00000000 :BAN00045: 45 0.347377 0.422683 1.91157566 :BAN00046: 46 0.347377 0.422683 1.87359117 :BAN00047: 47 0.377268 0.508864 0.11842723 :BAN00048: 48 0.377467 0.523243 0.09640594 :BAN00049: 49 0.469144 0.615269 0.00000000 :BAN00050: 50 0.469144 0.615269 0.00000000 :BAN00051: 51 0.658993 0.741099 0.00000000 :BAN00052: 52 0.675976 0.760233 0.00000000 :BAN00053: 53 0.716573 0.785667 0.00000000 Energy to separate low and high energystates: -0.11217 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89893 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49503 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.058146 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4425 6.1870 0.0280 2.1281 4.3144 0.0000 1.3098 1.2560 1.1958 2.4253 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0904 -0.3910 6.0631 -3.4463 0.0732 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1664 0.3794 0.1996 6.1138 0.3305 0.0219 0.2470 :VZZ001: EFG INSIDE SPHERE 1 = 1.033403 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788846 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591510.0138 0.0104 0.5473 1.0443 0.0000 2.0029 2.0048 2.0027 4.0034 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0838 -0.3476 0.0107 -0.5224 9.9573 -2.1086 0.0003 -2.3611 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1774 1.5808 0.2036 0.0565 0.3123 0.0101 0.3283 :VZZ002: EFG INSIDE SPHERE 2 = -4.400449 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892983 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1839 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0359 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5350 5.6114 -1.1424 0.0056 -0.9328 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0800 0.1783 0.1361 0.0089 0.0652 :VZZ003: EFG INSIDE SPHERE 3 = -0.028829 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346774 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2816 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1428 5.3196 0.0074 0.0096 0.1442 0.0019 0.1044 :VZZ004: EFG INSIDE SPHERE 4 = 1.324973 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.920621062 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3520356603 = 26.1839334992 sum_i Sigma_oo(i)*n(i)/2= 81.9821063391 *n/2= 82.0270970929 :EORB -0.687221415372 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385262164 Ry :2S 001: 2S -59.310728619 Ry :2PP001: 2P* -51.012824598 Ry :2P 001: 2P -50.095411590 Ry :3S 001: 3S -5.979129645 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 619.282 0.000 0.000 -619.282 :1S 002: 1S -860.211912852 Ry :2S 002: 2S -108.345087488 Ry :2PP002: 2P* -96.701535950 Ry :2P 002: 2P -94.014265322 Ry :3S 002: 3S -13.102508372 Ry :3PP002: 3P* -9.191485463 Ry :3P 002: 3P -8.822449255 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.311 0.000 0.000 97.311 :1S 003: 1S -289.310680116 Ry :2S 003: 2S -29.514699140 Ry :2PP003: 2P* -23.843347105 Ry :2P 003: 2P -23.572311317 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777249992 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.976968 0.000000 14883.108053 14889.085021 :RTO002: 2 39.002099 0.000000 34991.545553 35030.547652 :RTO003: 3 61.133544 0.000000 6037.072095 6098.205639 :RTO004: 4 23.386824 0.000000 439.212917 462.599741 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8264313 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0572120 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879863 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929826 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467743 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8282323 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0582189 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7880117 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929213 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467319 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016448 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000756 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000687 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000504 :DIS : CHARGE DISTANCE ( 0.0016448 for atom 1 spin 1) 0.0004599 :BIG check (qbig,qrms,qtot) 0.548D-03 0.583D-03 0.460D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95789 DISTAN 0.0002102 :CHARG: CLM CHARGE TOTAL 4.31734 DISTAN 0.0004449 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.425D+01 :INFO : Number of Memory Steps 8 Skipping 232 :INFO : Reduction 6.5269 Expected 0.9846 Next 0.1252 All 7.7491 :INFO : Bounds 0.508D-01 0.200D+00 0.799D+00 0.508D-01 :DIRM : MEMORY 8/8 RESCALE 4.251 RED 6.527 PRED 0.985 NEXT 0.125 :INFO : DMIXM and Projections 0.508D-01 0.125D+00 :DIRP : |BROYD|= 0.167D-03 |PRATT|= 0.167D-03 ANGLE= 132.9 DEGREES :DIRB : |BROYD|= 0.399D-03 |PRATT|= 0.962D-03 ANGLE= 134.2 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8282464 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0582093 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7880152 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929216 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467307 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.915738 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.563 0.000 0.000 175.563 partial forces :FOR003: 3.ATOM 2.832 0.000 0.000 -2.832 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.563 partial forces :FCA003: 3.ATOM 0.000 0.000 -2.832 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.563000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -2.832000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE716:716. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39240E+00 :EFG001: EFG = 1.03808 *10**21 V / m**2 V20 TOT/SRF= 0.89901 -0.02299 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51904 0.00000 0.00000 -0.51904 0.00000 0.00000 0.00000 -0.51904 0.00000 0.00000 -0.51904 0.00000 0.00000 0.00000 1.03808 0.00000 0.00000 1.03808 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17760E+00 :EFG002: EFG = -4.38733 *10**21 V / m**2 V20 TOT/SRF= -3.79954 -0.01399 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19367 0.00000 0.00000 2.19367 0.00000 0.00000 0.00000 2.19367 0.00000 0.00000 2.19367 0.00000 0.00000 0.00000 -4.38733 0.00000 0.00000 -4.38733 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10543E+00 :EFG003: EFG = -0.03896 *10**21 V / m**2 V20 TOT/SRF= -0.03374 -0.01073 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.01948 0.00000 0.00000 0.01948 0.00000 0.00000 0.00000 0.01948 0.00000 0.00000 0.01948 0.00000 0.00000 0.00000 -0.03896 0.00000 0.00000 -0.03896 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51441E+00 :EFG004: EFG = 1.30542 *10**21 V / m**2 V20 TOT/SRF= 1.13053 -0.01525 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65271 0.00000 0.00000 -0.65271 0.00000 0.00000 0.00000 -0.65271 0.00000 0.00000 -0.65271 0.00000 0.00000 0.00000 1.30542 0.00000 0.00000 1.30542 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 795.063 0.000 0.000 795.063 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.083 0.000 0.000 -100.083 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4156461E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4156461E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3899778E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3899778E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1313219E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1313219E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105051E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105051E-01 :DEN : DENSITY INTEGRALS = -7306.527300 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51851 0.20501 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28724 -0.51851 -0.76873 v5,v5c,v5x -0.51984 0.20501 -0.72485 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14897 0.74867 -0.59969 v5,v5c,v5x 0.14897 0.74867 -0.59969 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4909576 -3.4909576 -3.4845670 -3.4845670 -3.4818501 :EIG00006: -3.4804379 -2.5412941 -2.5385487 -2.1098829 -2.1097192 :EIG00011: -2.1089177 -2.1089172 -2.1085648 -2.1085648 -2.1084865 :EIG00016: -2.1084865 -2.1071015 -2.1070877 -1.3819417 -1.3255593 :EIG00021: -1.1456665 -1.1456665 -1.1416691 -1.1413547 -1.1413547 :EIG00026: -1.1165944 -0.4273143 -0.3423498 -0.0393018 -0.0393018 :EIG00031: -0.0337618 0.0033169 0.0698846 0.0698846 0.1103540 :EIG00036: 0.1568155 0.1955996 0.1955996 0.2383262 0.2827202 :EIG00041: 0.2827202 0.3500158 0.3760192 0.3986202 0.4221971 :EIG00046: 0.4221971 0.4446324 0.4999355 0.6152717 0.6152717 :EIG00051: 0.6699505 0.6776391 0.7193507 0.7198442 0.7794570 :EIG00056: 0.7976930 0.8168890 0.8669215 0.8669215 0.8748969 :EIG00061: 0.8779535 0.8779535 0.9236169 0.9291682 1.0158531 :EIG00066: 1.0246496 1.0246496 1.1679684 1.2417481 1.2550041 :EIG00071: 1.2550041 1.2790067 1.4460800 1.4484366 1.4513078 :EIG00076: 1.4513078 1.4624865 1.4624865 1.5029268 1.5633114 :EIG00081: 1.6046149 1.6794891 1.7254804 1.7284576 1.7284576 :EIG00086: 1.7946066 1.8118254 1.8118254 1.8269100 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181079 0.227134 2.00000000 :BAN00039: 39 0.206255 0.284160 2.00000000 :BAN00040: 40 0.227483 0.284997 2.00000000 :BAN00041: 41 0.262385 0.316894 2.00000000 :BAN00042: 42 0.284417 0.352588 2.00000000 :BAN00043: 43 0.288229 0.387694 2.00000000 :BAN00044: 44 0.291025 0.398627 2.00000000 :BAN00045: 45 0.347377 0.422683 1.91157919 :BAN00046: 46 0.347377 0.422683 1.87358592 :BAN00047: 47 0.377269 0.508866 0.11842025 :BAN00048: 48 0.377468 0.523245 0.09639923 :BAN00049: 49 0.469147 0.615272 0.00000000 :BAN00050: 50 0.469147 0.615272 0.00000000 :BAN00051: 51 0.658997 0.741102 0.00000000 :BAN00052: 52 0.675980 0.760236 0.00000000 :BAN00053: 53 0.716573 0.785671 0.00000000 Energy to separate low and high energystates: -0.11217 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89893 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49504 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.058143 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4425 6.1869 0.0280 2.1281 4.3144 0.0000 1.3098 1.2560 1.1958 2.4253 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0904 -0.3910 6.0631 -3.4463 0.0732 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1664 0.3794 0.1996 6.1137 0.3305 0.0219 0.2470 :VZZ001: EFG INSIDE SPHERE 1 = 1.030863 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788848 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591510.0138 0.0104 0.5473 1.0443 0.0000 2.0029 2.0048 2.0027 4.0034 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0838 -0.3476 0.0107 -0.5224 9.9573 -2.1086 0.0003 -2.3610 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1774 1.5808 0.2036 0.0565 0.3123 0.0101 0.3283 :VZZ002: EFG INSIDE SPHERE 2 = -4.400585 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892980 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1839 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5350 5.6114 -1.1424 0.0056 -0.9328 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0800 0.1783 0.1361 0.0089 0.0652 :VZZ003: EFG INSIDE SPHERE 3 = -0.028783 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346772 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2816 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1428 5.3196 0.0074 0.0096 0.1442 0.0019 0.1044 :VZZ004: EFG INSIDE SPHERE 4 = 1.324969 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.920379417 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3520356603 = 26.1839334992 sum_i Sigma_oo(i)*n(i)/2= 81.9821063391 *n/2= 82.0270970929 :EORB -0.687221415372 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385248286 Ry :2S 001: 2S -59.310713835 Ry :2PP001: 2P* -51.012809783 Ry :2P 001: 2P -50.095396781 Ry :3S 001: 3S -5.979124729 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 619.381 0.000 0.000 -619.381 :1S 002: 1S -860.211912166 Ry :2S 002: 2S -108.345086958 Ry :2PP002: 2P* -96.701535388 Ry :2P 002: 2P -94.014264762 Ry :3S 002: 3S -13.102507907 Ry :3PP002: 3P* -9.191484985 Ry :3P 002: 3P -8.822448769 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.282 0.000 0.000 97.282 :1S 003: 1S -289.310677455 Ry :2S 003: 2S -29.514693887 Ry :2PP003: 2P* -23.843342099 Ry :2P 003: 2P -23.572306296 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777239021 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.977029 0.000000 14883.107230 14889.084259 :RTO002: 2 39.002112 0.000000 34991.545976 35030.548088 :RTO003: 3 61.133523 0.000000 6037.072072 6098.205595 :RTO004: 4 23.386810 0.000000 439.212903 462.599713 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8264438 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0572093 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879881 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929796 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467721 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8282464 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0582093 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7880152 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929216 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467307 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016993 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000811 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000719 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000546 :DIS : CHARGE DISTANCE ( 0.0016993 for atom 1 spin 1) 0.0004767 :BIG check (qbig,qrms,qtot) 0.566D-03 0.602D-03 0.477D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95802 DISTAN 0.0002185 :CHARG: CLM CHARGE TOTAL 4.31734 DISTAN 0.0004584 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.427D+01 :INFO : Number of Memory Steps 8 Skipping 233 :INFO : Reduction 1.0352 Expected 0.1252 Next 0.0256 All 1.0308 :INFO : Bounds 0.493D-01 0.200D+00 0.390D+01 0.493D-01 :DIRM : MEMORY 8/8 RESCALE 4.267 RED 1.035 PRED 0.125 NEXT 0.026 :INFO : DMIXM and Projections 0.493D-01 0.256D-01 :DIRP : |BROYD|= 0.109D-02 |PRATT|= 0.169D-03 ANGLE= 68.1 DEGREES :DIRB : |BROYD|= 0.188D-02 |PRATT|= 0.962D-03 ANGLE= 63.8 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8280571 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0582518 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7880551 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929279 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467366 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.915740 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.682 0.000 0.000 175.682 partial forces :FOR003: 3.ATOM 2.801 0.000 0.000 -2.801 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.682 partial forces :FCA003: 3.ATOM 0.000 0.000 -2.801 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.682000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -2.801000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE717:717. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39242E+00 :EFG001: EFG = 1.03272 *10**21 V / m**2 V20 TOT/SRF= 0.89436 -0.02295 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51636 0.00000 0.00000 -0.51636 0.00000 0.00000 0.00000 -0.51636 0.00000 0.00000 -0.51636 0.00000 0.00000 0.00000 1.03272 0.00000 0.00000 1.03272 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17760E+00 :EFG002: EFG = -4.37193 *10**21 V / m**2 V20 TOT/SRF= -3.78621 -0.01398 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.18597 0.00000 0.00000 2.18597 0.00000 0.00000 0.00000 2.18597 0.00000 0.00000 2.18597 0.00000 0.00000 0.00000 -4.37193 0.00000 0.00000 -4.37193 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10541E+00 :EFG003: EFG = -0.04020 *10**21 V / m**2 V20 TOT/SRF= -0.03481 -0.01072 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02010 0.00000 0.00000 0.02010 0.00000 0.00000 0.00000 0.02010 0.00000 0.00000 0.02010 0.00000 0.00000 0.00000 -0.04020 0.00000 0.00000 -0.04020 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51439E+00 :EFG004: EFG = 1.30572 *10**21 V / m**2 V20 TOT/SRF= 1.13079 -0.01524 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65286 0.00000 0.00000 -0.65286 0.00000 0.00000 0.00000 -0.65286 0.00000 0.00000 -0.65286 0.00000 0.00000 0.00000 1.30572 0.00000 0.00000 1.30572 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 793.524 0.000 0.000 793.524 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.587 0.000 0.000 -100.587 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4156593E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4156593E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3900304E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3900304E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312698E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312698E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105197E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105197E-01 :DEN : DENSITY INTEGRALS = -7306.526001 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51846 0.20501 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28720 -0.51846 -0.76874 v5,v5c,v5x -0.51983 0.20501 -0.72484 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14896 0.74865 -0.59970 v5,v5c,v5x 0.14896 0.74865 -0.59970 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4909672 -3.4909672 -3.4845768 -3.4845768 -3.4818718 :EIG00006: -3.4804596 -2.5413196 -2.5385742 -2.1098578 -2.1096942 :EIG00011: -2.1088928 -2.1088923 -2.1085419 -2.1085419 -2.1084636 :EIG00016: -2.1084636 -2.1070796 -2.1070658 -1.3819679 -1.3255858 :EIG00021: -1.1456912 -1.1456912 -1.1416949 -1.1413795 -1.1413795 :EIG00026: -1.1166201 -0.4273022 -0.3423432 -0.0393264 -0.0393264 :EIG00031: -0.0337837 0.0032907 0.0698583 0.0698583 0.1103533 :EIG00036: 0.1568164 0.1955986 0.1955986 0.2383312 0.2827235 :EIG00041: 0.2827235 0.3500037 0.3760049 0.3986161 0.4221912 :EIG00046: 0.4221912 0.4446292 0.4999251 0.6152614 0.6152614 :EIG00051: 0.6699458 0.6776222 0.7193450 0.7198284 0.7794328 :EIG00056: 0.7976719 0.8168640 0.8669041 0.8669041 0.8748786 :EIG00061: 0.8779329 0.8779329 0.9236033 0.9291632 1.0158401 :EIG00066: 1.0246434 1.0246434 1.1679617 1.2417433 1.2549962 :EIG00071: 1.2549962 1.2789849 1.4460785 1.4484369 1.4513005 :EIG00076: 1.4513005 1.4624737 1.4624737 1.5029180 1.5633119 :EIG00081: 1.6046074 1.6794794 1.7254743 1.7284453 1.7284453 :EIG00086: 1.7945908 1.8118194 1.8118194 1.8268971 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181084 0.227135 2.00000000 :BAN00039: 39 0.206255 0.284151 2.00000000 :BAN00040: 40 0.227486 0.284988 2.00000000 :BAN00041: 41 0.262387 0.316892 2.00000000 :BAN00042: 42 0.284416 0.352577 2.00000000 :BAN00043: 43 0.288223 0.387679 2.00000000 :BAN00044: 44 0.291028 0.398623 2.00000000 :BAN00045: 45 0.347368 0.422678 1.91158454 :BAN00046: 46 0.347368 0.422678 1.87357933 :BAN00047: 47 0.377259 0.508856 0.11843965 :BAN00048: 48 0.377457 0.523237 0.09639648 :BAN00049: 49 0.469139 0.615261 0.00000000 :BAN00050: 50 0.469139 0.615261 0.00000000 :BAN00051: 51 0.658981 0.741086 0.00000000 :BAN00052: 52 0.675963 0.760219 0.00000000 :BAN00053: 53 0.716570 0.785654 0.00000000 Energy to separate low and high energystates: -0.11219 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89892 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49503 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.058169 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4425 6.1870 0.0280 2.1281 4.3144 0.0000 1.3098 1.2560 1.1958 2.4254 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4464 0.0732 -0.3786 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1664 0.3794 0.1996 6.1138 0.3305 0.0219 0.2470 :VZZ001: EFG INSIDE SPHERE 1 = 1.027744 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788801 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591510.0138 0.0103 0.5473 1.0442 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0838 -0.3476 0.0107 -0.5225 9.9573 -2.1086 0.0003 -2.3611 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1774 1.5808 0.2036 0.0565 0.3123 0.0101 0.3283 :VZZ002: EFG INSIDE SPHERE 2 = -4.400797 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892990 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1839 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5350 5.6114 -1.1424 0.0056 -0.9327 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0800 0.1783 0.1361 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.029003 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346787 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1428 5.3197 0.0074 0.0096 0.1442 0.0019 0.1044 :VZZ004: EFG INSIDE SPHERE 4 = 1.324950 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.920898423 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3520356603 = 26.1839334992 sum_i Sigma_oo(i)*n(i)/2= 81.9821063391 *n/2= 82.0270970929 :EORB -0.687221415372 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385306200 Ry :2S 001: 2S -59.310766751 Ry :2PP001: 2P* -51.012863641 Ry :2P 001: 2P -50.095450546 Ry :3S 001: 3S -5.979140548 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.588 0.000 0.000 -618.588 :1S 002: 1S -860.211884009 Ry :2S 002: 2S -108.345061082 Ry :2PP002: 2P* -96.701509329 Ry :2P 002: 2P -94.014238739 Ry :3S 002: 3S -13.102483126 Ry :3PP002: 3P* -9.191460393 Ry :3P 002: 3P -8.822424292 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.548 0.000 0.000 97.548 :1S 003: 1S -289.310678032 Ry :2S 003: 2S -29.514712708 Ry :2PP003: 2P* -23.843359195 Ry :2P 003: 2P -23.572323501 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777304496 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.976893 0.000000 14883.112898 14889.089791 :RTO002: 2 39.001567 0.000000 34991.542518 35030.544085 :RTO003: 3 61.133608 0.000000 6037.072293 6098.205901 :RTO004: 4 23.386911 0.000000 439.213005 462.599916 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8264343 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0572351 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879417 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929898 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467872 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8280571 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0582518 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7880551 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929279 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467366 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015514 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001095 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000480 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000391 :DIS : CHARGE DISTANCE ( 0.0015514 for atom 1 spin 1) 0.0004370 :BIG check (qbig,qrms,qtot) 0.517D-03 0.550D-03 0.437D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95695 DISTAN 0.0002048 :CHARG: CLM CHARGE TOTAL 4.31733 DISTAN 0.0004197 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.428D+01 :INFO : Number of Memory Steps 8 Skipping 234 :INFO : Reduction 0.9265 Expected 0.0256 Next 0.0332 All 0.9162 :INFO : Bounds 0.538D-01 0.200D+00 0.301D+01 0.538D-01 :DIRM : MEMORY 8/8 RESCALE 4.279 RED 0.926 PRED 0.026 NEXT 0.033 :INFO : DMIXM and Projections 0.538D-01 0.332D-01 :DIRP : |BROYD|= 0.610D-04 |PRATT|= 0.174D-03 ANGLE= 53.0 DEGREES :DIRB : |BROYD|= 0.139D-03 |PRATT|= 0.962D-03 ANGLE= 39.1 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8280604 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0582511 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7880519 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929287 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467381 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.915736 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.936 0.000 0.000 174.936 partial forces :FOR003: 3.ATOM 3.039 0.000 0.000 -3.039 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.936 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.039 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.936000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.039000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE718:718. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39242E+00 :EFG001: EFG = 1.03165 *10**21 V / m**2 V20 TOT/SRF= 0.89344 -0.02295 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51583 0.00000 0.00000 -0.51583 0.00000 0.00000 0.00000 -0.51583 0.00000 0.00000 -0.51583 0.00000 0.00000 0.00000 1.03165 0.00000 0.00000 1.03165 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17760E+00 :EFG002: EFG = -4.37175 *10**21 V / m**2 V20 TOT/SRF= -3.78605 -0.01398 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.18588 0.00000 0.00000 2.18588 0.00000 0.00000 0.00000 2.18588 0.00000 0.00000 2.18588 0.00000 0.00000 0.00000 -4.37175 0.00000 0.00000 -4.37175 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10541E+00 :EFG003: EFG = -0.04030 *10**21 V / m**2 V20 TOT/SRF= -0.03490 -0.01072 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02015 0.00000 0.00000 0.02015 0.00000 0.00000 0.00000 0.02015 0.00000 0.00000 0.02015 0.00000 0.00000 0.00000 -0.04030 0.00000 0.00000 -0.04030 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51440E+00 :EFG004: EFG = 1.30572 *10**21 V / m**2 V20 TOT/SRF= 1.13079 -0.01524 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65286 0.00000 0.00000 -0.65286 0.00000 0.00000 0.00000 -0.65286 0.00000 0.00000 -0.65286 0.00000 0.00000 0.00000 1.30572 0.00000 0.00000 1.30572 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 793.587 0.000 0.000 793.587 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.597 0.000 0.000 -100.597 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4156512E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4156512E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3900268E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3900268E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312675E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312675E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105200E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105200E-01 :DEN : DENSITY INTEGRALS = -7306.525343 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51846 0.20501 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28720 -0.51846 -0.76874 v5,v5c,v5x -0.51982 0.20501 -0.72484 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14896 0.74865 -0.59970 v5,v5c,v5x 0.14896 0.74865 -0.59970 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4909773 -3.4909773 -3.4845869 -3.4845869 -3.4818787 :EIG00006: -3.4804665 -2.5413178 -2.5385725 -2.1098626 -2.1096989 :EIG00011: -2.1088975 -2.1088971 -2.1085466 -2.1085466 -2.1084682 :EIG00016: -2.1084682 -2.1070842 -2.1070704 -1.3819643 -1.3255819 :EIG00021: -1.1456894 -1.1456894 -1.1416933 -1.1413777 -1.1413777 :EIG00026: -1.1166182 -0.4273054 -0.3423461 -0.0393227 -0.0393227 :EIG00031: -0.0337809 0.0032943 0.0698621 0.0698621 0.1103504 :EIG00036: 0.1568115 0.1955932 0.1955932 0.2383229 0.2827188 :EIG00041: 0.2827188 0.3499978 0.3760002 0.3986066 0.4221855 :EIG00046: 0.4221855 0.4446195 0.4999236 0.6152574 0.6152574 :EIG00051: 0.6699447 0.6776221 0.7193407 0.7198287 0.7794344 :EIG00056: 0.7976728 0.8168655 0.8669045 0.8669045 0.8748790 :EIG00061: 0.8779337 0.8779337 0.9236037 0.9291609 1.0158396 :EIG00066: 1.0246420 1.0246420 1.1679606 1.2417417 1.2549953 :EIG00071: 1.2549953 1.2789857 1.4460750 1.4484347 1.4512984 :EIG00076: 1.4512984 1.4624736 1.4624736 1.5029176 1.5633103 :EIG00081: 1.6046075 1.6794795 1.7254733 1.7284444 1.7284444 :EIG00086: 1.7945934 1.8118181 1.8118181 1.8268958 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181080 0.227131 2.00000000 :BAN00039: 39 0.206250 0.284146 2.00000000 :BAN00040: 40 0.227480 0.284984 2.00000000 :BAN00041: 41 0.262382 0.316884 2.00000000 :BAN00042: 42 0.284409 0.352570 2.00000000 :BAN00043: 43 0.288217 0.387675 2.00000000 :BAN00044: 44 0.291026 0.398614 2.00000000 :BAN00045: 45 0.347361 0.422672 1.91158180 :BAN00046: 46 0.347361 0.422672 1.87358514 :BAN00047: 47 0.377251 0.508852 0.11843865 :BAN00048: 48 0.377450 0.523233 0.09639442 :BAN00049: 49 0.469132 0.615257 0.00000000 :BAN00050: 50 0.469132 0.615257 0.00000000 :BAN00051: 51 0.658981 0.741085 0.00000000 :BAN00052: 52 0.675963 0.760219 0.00000000 :BAN00053: 53 0.716568 0.785654 0.00000000 Energy to separate low and high energystates: -0.11219 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89892 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49502 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.058212 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4425 6.1870 0.0280 2.1281 4.3144 0.0000 1.3098 1.2560 1.1958 2.4254 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4464 0.0732 -0.3786 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1664 0.3794 0.1996 6.1138 0.3305 0.0219 0.2470 :VZZ001: EFG INSIDE SPHERE 1 = 1.028579 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788794 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591510.0138 0.0103 0.5473 1.0442 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0838 -0.3476 0.0107 -0.5225 9.9573 -2.1086 0.0003 -2.3611 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1774 1.5808 0.2036 0.0565 0.3123 0.0101 0.3283 :VZZ002: EFG INSIDE SPHERE 2 = -4.400527 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892986 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1839 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5350 5.6114 -1.1424 0.0056 -0.9327 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0800 0.1783 0.1361 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.028994 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346784 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1427 5.3197 0.0074 0.0096 0.1442 0.0019 0.1044 :VZZ004: EFG INSIDE SPHERE 4 = 1.325021 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.921160897 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3520356603 = 26.1839334992 sum_i Sigma_oo(i)*n(i)/2= 81.9821063391 *n/2= 82.0270970929 :EORB -0.687221415372 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385317547 Ry :2S 001: 2S -59.310778976 Ry :2PP001: 2P* -51.012875799 Ry :2P 001: 2P -50.095462708 Ry :3S 001: 3S -5.979149917 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.631 0.000 0.000 -618.631 :1S 002: 1S -860.211890180 Ry :2S 002: 2S -108.345066872 Ry :2PP002: 2P* -96.701515189 Ry :2P 002: 2P -94.014244590 Ry :3S 002: 3S -13.102487945 Ry :3PP002: 3P* -9.191465199 Ry :3P 002: 3P -8.822429078 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.546 0.000 0.000 97.546 :1S 003: 1S -289.310674819 Ry :2S 003: 2S -29.514710293 Ry :2PP003: 2P* -23.843356700 Ry :2P 003: 2P -23.572321010 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777300516 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.976900 0.000000 14883.113146 14889.090046 :RTO002: 2 39.001621 0.000000 34991.542422 35030.544044 :RTO003: 3 61.133596 0.000000 6037.072299 6098.205896 :RTO004: 4 23.386904 0.000000 439.213007 462.599910 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8263781 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0572786 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879341 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929857 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467835 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8280604 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0582511 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7880519 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929287 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467381 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015063 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001128 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000440 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000349 :DIS : CHARGE DISTANCE ( 0.0015063 for atom 1 spin 1) 0.0004245 :BIG check (qbig,qrms,qtot) 0.502D-03 0.534D-03 0.424D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95691 DISTAN 0.0002021 :CHARG: CLM CHARGE TOTAL 4.31733 DISTAN 0.0004079 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.429D+01 :INFO : Number of Memory Steps 8 Skipping 235 :INFO : Reduction 0.9793 Expected 0.0332 Next 0.0307 All 0.9723 :INFO : Bounds 0.553D-01 0.200D+00 0.325D+01 0.553D-01 :DIRM : MEMORY 8/8 RESCALE 4.289 RED 0.979 PRED 0.033 NEXT 0.031 :INFO : DMIXM and Projections 0.553D-01 0.307D-01 :DIRP : |BROYD|= 0.582D-04 |PRATT|= 0.177D-03 ANGLE= 151.0 DEGREES :DIRB : |BROYD|= 0.177D-03 |PRATT|= 0.962D-03 ANGLE= 135.4 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8280489 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0582524 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7880584 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929281 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467366 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.915744 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.956 0.000 0.000 174.956 partial forces :FOR003: 3.ATOM 3.051 0.000 0.000 -3.051 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.956 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.051 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.956000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.051000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE719:719. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39242E+00 :EFG001: EFG = 1.03288 *10**21 V / m**2 V20 TOT/SRF= 0.89450 -0.02295 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51644 0.00000 0.00000 -0.51644 0.00000 0.00000 0.00000 -0.51644 0.00000 0.00000 -0.51644 0.00000 0.00000 0.00000 1.03288 0.00000 0.00000 1.03288 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17760E+00 :EFG002: EFG = -4.37135 *10**21 V / m**2 V20 TOT/SRF= -3.78570 -0.01398 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.18567 0.00000 0.00000 2.18567 0.00000 0.00000 0.00000 2.18567 0.00000 0.00000 2.18567 0.00000 0.00000 0.00000 -4.37135 0.00000 0.00000 -4.37135 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10541E+00 :EFG003: EFG = -0.04021 *10**21 V / m**2 V20 TOT/SRF= -0.03483 -0.01072 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02011 0.00000 0.00000 0.02011 0.00000 0.00000 0.00000 0.02011 0.00000 0.00000 0.02011 0.00000 0.00000 0.00000 -0.04021 0.00000 0.00000 -0.04021 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51439E+00 :EFG004: EFG = 1.30573 *10**21 V / m**2 V20 TOT/SRF= 1.13080 -0.01524 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65287 0.00000 0.00000 -0.65287 0.00000 0.00000 0.00000 -0.65287 0.00000 0.00000 -0.65287 0.00000 0.00000 0.00000 1.30573 0.00000 0.00000 1.30573 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 793.467 0.000 0.000 793.467 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.611 0.000 0.000 -100.611 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4156649E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4156649E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3900349E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3900349E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312685E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312685E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105202E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105202E-01 :DEN : DENSITY INTEGRALS = -7306.526088 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51846 0.20501 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28720 -0.51846 -0.76874 v5,v5c,v5x -0.51983 0.20501 -0.72484 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14896 0.74865 -0.59970 v5,v5c,v5x 0.14896 0.74865 -0.59970 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4909665 -3.4909665 -3.4845761 -3.4845761 -3.4818727 :EIG00006: -3.4804605 -2.5413202 -2.5385748 -2.1098556 -2.1096919 :EIG00011: -2.1088905 -2.1088900 -2.1085398 -2.1085398 -2.1084614 :EIG00016: -2.1084614 -2.1070775 -2.1070637 -1.3819687 -1.3255866 :EIG00021: -1.1456917 -1.1456917 -1.1416956 -1.1413800 -1.1413800 :EIG00026: -1.1166208 -0.4273014 -0.3423425 -0.0393271 -0.0393271 :EIG00031: -0.0337843 0.0032899 0.0698575 0.0698575 0.1103533 :EIG00036: 0.1568168 0.1955987 0.1955987 0.2383320 0.2827239 :EIG00041: 0.2827239 0.3500032 0.3760045 0.3986169 0.4221912 :EIG00046: 0.4221912 0.4446301 0.4999251 0.6152616 0.6152616 :EIG00051: 0.6699458 0.6776218 0.7193453 0.7198280 0.7794323 :EIG00056: 0.7976714 0.8168635 0.8669037 0.8669037 0.8748782 :EIG00061: 0.8779325 0.8779325 0.9236030 0.9291630 1.0158398 :EIG00066: 1.0246434 1.0246434 1.1679616 1.2417434 1.2549961 :EIG00071: 1.2549961 1.2789845 1.4460788 1.4484371 1.4513002 :EIG00076: 1.4513002 1.4624736 1.4624736 1.5029179 1.5633120 :EIG00081: 1.6046072 1.6794792 1.7254740 1.7284450 1.7284450 :EIG00086: 1.7945905 1.8118194 1.8118194 1.8268967 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181085 0.227135 2.00000000 :BAN00039: 39 0.206255 0.284151 2.00000000 :BAN00040: 40 0.227486 0.284988 2.00000000 :BAN00041: 41 0.262388 0.316893 2.00000000 :BAN00042: 42 0.284416 0.352576 2.00000000 :BAN00043: 43 0.288223 0.387679 2.00000000 :BAN00044: 44 0.291028 0.398624 2.00000000 :BAN00045: 45 0.347368 0.422678 1.91158548 :BAN00046: 46 0.347368 0.422678 1.87357875 :BAN00047: 47 0.377258 0.508856 0.11844005 :BAN00048: 48 0.377457 0.523238 0.09639573 :BAN00049: 49 0.469140 0.615262 0.00000000 :BAN00050: 50 0.469140 0.615262 0.00000000 :BAN00051: 51 0.658980 0.741086 0.00000000 :BAN00052: 52 0.675963 0.760219 0.00000000 :BAN00053: 53 0.716570 0.785654 0.00000000 Energy to separate low and high energystates: -0.11219 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89892 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49503 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.058169 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4425 6.1870 0.0280 2.1281 4.3144 0.0000 1.3098 1.2560 1.1958 2.4254 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4464 0.0732 -0.3786 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1664 0.3794 0.1996 6.1138 0.3305 0.0219 0.2470 :VZZ001: EFG INSIDE SPHERE 1 = 1.027292 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788799 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591510.0138 0.0103 0.5473 1.0442 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0838 -0.3476 0.0107 -0.5225 9.9573 -2.1086 0.0003 -2.3611 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1774 1.5808 0.2036 0.0565 0.3123 0.0101 0.3283 :VZZ002: EFG INSIDE SPHERE 2 = -4.400817 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892990 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1839 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5350 5.6114 -1.1424 0.0056 -0.9327 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0800 0.1783 0.1361 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.029008 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346788 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1428 5.3197 0.0074 0.0096 0.1442 0.0019 0.1044 :VZZ004: EFG INSIDE SPHERE 4 = 1.324947 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.920866985 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3520356603 = 26.1839334992 sum_i Sigma_oo(i)*n(i)/2= 81.9821063391 *n/2= 82.0270970929 :EORB -0.687221415372 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385307630 Ry :2S 001: 2S -59.310767442 Ry :2PP001: 2P* -51.012864425 Ry :2P 001: 2P -50.095451322 Ry :3S 001: 3S -5.979140395 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.555 0.000 0.000 -618.555 :1S 002: 1S -860.211881249 Ry :2S 002: 2S -108.345058542 Ry :2PP002: 2P* -96.701506760 Ry :2P 002: 2P -94.014236174 Ry :3S 002: 3S -13.102480865 Ry :3PP002: 3P* -9.191458144 Ry :3P 002: 3P -8.822422052 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.562 0.000 0.000 97.562 :1S 003: 1S -289.310677982 Ry :2S 003: 2S -29.514713148 Ry :2PP003: 2P* -23.843359589 Ry :2P 003: 2P -23.572323897 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777306585 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.976894 0.000000 14883.113045 14889.089938 :RTO002: 2 39.001530 0.000000 34991.542417 35030.543947 :RTO003: 3 61.133611 0.000000 6037.072299 6098.205910 :RTO004: 4 23.386914 0.000000 439.213008 462.599922 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8264375 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0572352 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879389 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929902 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467879 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8280489 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0582524 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7880584 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929281 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467366 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015522 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001140 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000479 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000398 :DIS : CHARGE DISTANCE ( 0.0015522 for atom 1 spin 1) 0.0004385 :BIG check (qbig,qrms,qtot) 0.517D-03 0.551D-03 0.438D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95693 DISTAN 0.0002060 :CHARG: CLM CHARGE TOTAL 4.31733 DISTAN 0.0004200 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.430D+01 :INFO : Number of Memory Steps 8 Skipping 236 :INFO : Reduction 1.0247 Expected 0.0307 Next 0.0152 All 1.0295 :INFO : Bounds 0.537D-01 0.200D+00 0.656D+01 0.537D-01 :DIRM : MEMORY 8/8 RESCALE 4.300 RED 1.025 PRED 0.031 NEXT 0.015 :INFO : DMIXM and Projections 0.537D-01 0.152D-01 :DIRP : |BROYD|= 0.278D-03 |PRATT|= 0.175D-03 ANGLE= 29.6 DEGREES :DIRB : |BROYD|= 0.765D-03 |PRATT|= 0.962D-03 ANGLE= 49.1 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8280858 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0582565 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7880301 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929300 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467405 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.915735 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.912 0.000 0.000 174.912 partial forces :FOR003: 3.ATOM 3.049 0.000 0.000 -3.049 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.912 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.049 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.912000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.049000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE720:720. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39242E+00 :EFG001: EFG = 1.02904 *10**21 V / m**2 V20 TOT/SRF= 0.89118 -0.02295 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51452 0.00000 0.00000 -0.51452 0.00000 0.00000 0.00000 -0.51452 0.00000 0.00000 -0.51452 0.00000 0.00000 0.00000 1.02904 0.00000 0.00000 1.02904 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17759E+00 :EFG002: EFG = -4.37210 *10**21 V / m**2 V20 TOT/SRF= -3.78635 -0.01398 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.18605 0.00000 0.00000 2.18605 0.00000 0.00000 0.00000 2.18605 0.00000 0.00000 2.18605 0.00000 0.00000 0.00000 -4.37210 0.00000 0.00000 -4.37210 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10541E+00 :EFG003: EFG = -0.04055 *10**21 V / m**2 V20 TOT/SRF= -0.03511 -0.01072 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02027 0.00000 0.00000 0.02027 0.00000 0.00000 0.00000 0.02027 0.00000 0.00000 0.02027 0.00000 0.00000 0.00000 -0.04055 0.00000 0.00000 -0.04055 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51440E+00 :EFG004: EFG = 1.30578 *10**21 V / m**2 V20 TOT/SRF= 1.13084 -0.01524 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65289 0.00000 0.00000 -0.65289 0.00000 0.00000 0.00000 -0.65289 0.00000 0.00000 -0.65289 0.00000 0.00000 0.00000 1.30578 0.00000 0.00000 1.30578 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 793.775 0.000 0.000 793.775 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.477 0.000 0.000 -100.477 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4155834E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4155834E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3899892E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3899892E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312623E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312623E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105205E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105205E-01 :DEN : DENSITY INTEGRALS = -7306.523908 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51846 0.20502 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28721 -0.51846 -0.76875 v5,v5c,v5x -0.51982 0.20502 -0.72483 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14895 0.74865 -0.59970 v5,v5c,v5x 0.14895 0.74865 -0.59970 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4909882 -3.4909882 -3.4845979 -3.4845979 -3.4818832 :EIG00006: -3.4804711 -2.5413170 -2.5385716 -2.1098810 -2.1097173 :EIG00011: -2.1089159 -2.1089154 -2.1085646 -2.1085646 -2.1084862 :EIG00016: -2.1084862 -2.1071020 -2.1070882 -1.3819612 -1.3255786 :EIG00021: -1.1456887 -1.1456887 -1.1416923 -1.1413770 -1.1413770 :EIG00026: -1.1166171 -0.4273121 -0.3423535 -0.0393198 -0.0393198 :EIG00031: -0.0337793 0.0032971 0.0698652 0.0698652 0.1103464 :EIG00036: 0.1568055 0.1955875 0.1955875 0.2383148 0.2827125 :EIG00041: 0.2827125 0.3499939 0.3759964 0.3985958 0.4221801 :EIG00046: 0.4221801 0.4446095 0.4999202 0.6152512 0.6152512 :EIG00051: 0.6699423 0.6776219 0.7193350 0.7198288 0.7794348 :EIG00056: 0.7976729 0.8168657 0.8669043 0.8669043 0.8748781 :EIG00061: 0.8779334 0.8779334 0.9236023 0.9291589 1.0158386 :EIG00066: 1.0246393 1.0246393 1.1679587 1.2417382 1.2549928 :EIG00071: 1.2549928 1.2789840 1.4460702 1.4484311 1.4512969 :EIG00076: 1.4512969 1.4624716 1.4624716 1.5029170 1.5633076 :EIG00081: 1.6046068 1.6794796 1.7254728 1.7284435 1.7284435 :EIG00086: 1.7945947 1.8118150 1.8118150 1.8268950 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181075 0.227125 2.00000000 :BAN00039: 39 0.206244 0.284141 2.00000000 :BAN00040: 40 0.227473 0.284978 2.00000000 :BAN00041: 41 0.262375 0.316877 2.00000000 :BAN00042: 42 0.284404 0.352566 2.00000000 :BAN00043: 43 0.288212 0.387671 2.00000000 :BAN00044: 44 0.291022 0.398603 2.00000000 :BAN00045: 45 0.347355 0.422666 1.91157853 :BAN00046: 46 0.347355 0.422666 1.87359055 :BAN00047: 47 0.377245 0.508847 0.11844103 :BAN00048: 48 0.377443 0.523227 0.09639769 :BAN00049: 49 0.469125 0.615251 0.00000000 :BAN00050: 50 0.469125 0.615251 0.00000000 :BAN00051: 51 0.658981 0.741083 0.00000000 :BAN00052: 52 0.675963 0.760218 0.00000000 :BAN00053: 53 0.716565 0.785653 0.00000000 Energy to separate low and high energystates: -0.11218 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89891 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49502 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.058235 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4425 6.1871 0.0280 2.1281 4.3144 0.0000 1.3098 1.2560 1.1958 2.4254 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4464 0.0732 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1664 0.3794 0.1996 6.1139 0.3305 0.0219 0.2470 :VZZ001: EFG INSIDE SPHERE 1 = 1.030348 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788807 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591510.0138 0.0103 0.5473 1.0442 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0838 -0.3476 0.0107 -0.5225 9.9573 -2.1086 0.0003 -2.3611 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1774 1.5808 0.2036 0.0565 0.3123 0.0101 0.3283 :VZZ002: EFG INSIDE SPHERE 2 = -4.400332 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892982 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1839 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5350 5.6114 -1.1424 0.0056 -0.9327 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0800 0.1783 0.1361 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.028994 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346779 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1427 5.3196 0.0074 0.0096 0.1442 0.0019 0.1044 :VZZ004: EFG INSIDE SPHERE 4 = 1.325075 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.921740463 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3520356603 = 26.1839334992 sum_i Sigma_oo(i)*n(i)/2= 81.9821063391 *n/2= 82.0270970929 :EORB -0.687221415372 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385318811 Ry :2S 001: 2S -59.310787565 Ry :2PP001: 2P* -51.012883492 Ry :2P 001: 2P -50.095470480 Ry :3S 001: 3S -5.979159228 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.768 0.000 0.000 -618.768 :1S 002: 1S -860.211913825 Ry :2S 002: 2S -108.345088857 Ry :2PP002: 2P* -96.701537441 Ry :2P 002: 2P -94.014266807 Ry :3S 002: 3S -13.102506645 Ry :3PP002: 3P* -9.191483829 Ry :3P 002: 3P -8.822447633 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.452 0.000 0.000 97.452 :1S 003: 1S -289.310672162 Ry :2S 003: 2S -29.514708607 Ry :2PP003: 2P* -23.843354916 Ry :2P 003: 2P -23.572319234 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777295905 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.976871 0.000000 14883.113529 14889.090400 :RTO002: 2 39.001873 0.000000 34991.542276 35030.544149 :RTO003: 3 61.133586 0.000000 6037.072319 6098.205904 :RTO004: 4 23.386891 0.000000 439.213008 462.599898 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8263219 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0573016 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879475 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929819 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467791 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8280858 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0582565 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7880301 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929300 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467405 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014550 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000848 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000395 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000289 :DIS : CHARGE DISTANCE ( 0.0014550 for atom 1 spin 1) 0.0004020 :BIG check (qbig,qrms,qtot) 0.485D-03 0.516D-03 0.402D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95681 DISTAN 0.0001885 :CHARG: CLM CHARGE TOTAL 4.31733 DISTAN 0.0003920 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.432D+01 :INFO : Number of Memory Steps 8 Skipping 237 :INFO : Reduction 0.9240 Expected 0.0152 Next 0.0159 All 0.9327 :INFO : Bounds 0.576D-01 0.200D+00 0.627D+01 0.576D-01 :DIRM : MEMORY 8/8 RESCALE 4.315 RED 0.924 PRED 0.015 NEXT 0.016 :INFO : DMIXM and Projections 0.576D-01 0.159D-01 :DIRP : |BROYD|= 0.391D-04 |PRATT|= 0.173D-03 ANGLE= 12.6 DEGREES :DIRB : |BROYD|= 0.119D-03 |PRATT|= 0.962D-03 ANGLE= 45.9 DEGREES MSEC1 MIXING SCHEME WITH 0.058 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8280938 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0582559 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7880265 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929299 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467407 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.915748 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.007 0.000 0.000 175.007 partial forces :FOR003: 3.ATOM 3.025 0.000 0.000 -3.025 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.007 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.025 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.007000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.025000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE721:721. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39242E+00 :EFG001: EFG = 1.02865 *10**21 V / m**2 V20 TOT/SRF= 0.89084 -0.02295 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51432 0.00000 0.00000 -0.51432 0.00000 0.00000 0.00000 -0.51432 0.00000 0.00000 -0.51432 0.00000 0.00000 0.00000 1.02865 0.00000 0.00000 1.02865 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17759E+00 :EFG002: EFG = -4.37251 *10**21 V / m**2 V20 TOT/SRF= -3.78671 -0.01399 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.18626 0.00000 0.00000 2.18626 0.00000 0.00000 0.00000 2.18626 0.00000 0.00000 2.18626 0.00000 0.00000 0.00000 -4.37251 0.00000 0.00000 -4.37251 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10541E+00 :EFG003: EFG = -0.04059 *10**21 V / m**2 V20 TOT/SRF= -0.03515 -0.01072 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02029 0.00000 0.00000 0.02029 0.00000 0.00000 0.00000 0.02029 0.00000 0.00000 0.02029 0.00000 0.00000 0.00000 -0.04059 0.00000 0.00000 -0.04059 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51440E+00 :EFG004: EFG = 1.30579 *10**21 V / m**2 V20 TOT/SRF= 1.13085 -0.01524 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65289 0.00000 0.00000 -0.65289 0.00000 0.00000 0.00000 -0.65289 0.00000 0.00000 -0.65289 0.00000 0.00000 0.00000 1.30579 0.00000 0.00000 1.30579 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 793.820 0.000 0.000 793.820 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.464 0.000 0.000 -100.464 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4155691E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4155691E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3899791E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3899791E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312620E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312620E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105204E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105204E-01 :DEN : DENSITY INTEGRALS = -7306.523625 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51846 0.20502 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28721 -0.51846 -0.76875 v5,v5c,v5x -0.51982 0.20502 -0.72483 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14895 0.74865 -0.59970 v5,v5c,v5x 0.14895 0.74865 -0.59970 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4909921 -3.4909921 -3.4846019 -3.4846019 -3.4818855 :EIG00006: -3.4804734 -2.5413167 -2.5385713 -2.1098833 -2.1097196 :EIG00011: -2.1089182 -2.1089177 -2.1085667 -2.1085667 -2.1084884 :EIG00016: -2.1084884 -2.1071041 -2.1070903 -1.3819605 -1.3255779 :EIG00021: -1.1456884 -1.1456884 -1.1416920 -1.1413767 -1.1413767 :EIG00026: -1.1166167 -0.4273131 -0.3423546 -0.0393191 -0.0393191 :EIG00031: -0.0337788 0.0032978 0.0698660 0.0698660 0.1103456 :EIG00036: 0.1568038 0.1955857 0.1955857 0.2383119 0.2827110 :EIG00041: 0.2827110 0.3499921 0.3759949 0.3985922 0.4221782 :EIG00046: 0.4221782 0.4446059 0.4999197 0.6152497 0.6152497 :EIG00051: 0.6699420 0.6776218 0.7193335 0.7198289 0.7794350 :EIG00056: 0.7976730 0.8168659 0.8669043 0.8669043 0.8748781 :EIG00061: 0.8779335 0.8779335 0.9236022 0.9291583 1.0158385 :EIG00066: 1.0246388 1.0246388 1.1679584 1.2417378 1.2549925 :EIG00071: 1.2549925 1.2789840 1.4460691 1.4484306 1.4512966 :EIG00076: 1.4512966 1.4624714 1.4624714 1.5029168 1.5633071 :EIG00081: 1.6046068 1.6794796 1.7254727 1.7284434 1.7284434 :EIG00086: 1.7945951 1.8118146 1.8118146 1.8268948 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181074 0.227124 2.00000000 :BAN00039: 39 0.206242 0.284139 2.00000000 :BAN00040: 40 0.227471 0.284977 2.00000000 :BAN00041: 41 0.262373 0.316874 2.00000000 :BAN00042: 42 0.284402 0.352564 2.00000000 :BAN00043: 43 0.288210 0.387670 2.00000000 :BAN00044: 44 0.291021 0.398599 2.00000000 :BAN00045: 45 0.347353 0.422665 1.91157537 :BAN00046: 46 0.347353 0.422665 1.87358997 :BAN00047: 47 0.377242 0.508845 0.11843880 :BAN00048: 48 0.377441 0.523225 0.09639586 :BAN00049: 49 0.469122 0.615250 0.00000000 :BAN00050: 50 0.469122 0.615250 0.00000000 :BAN00051: 51 0.658981 0.741083 0.00000000 :BAN00052: 52 0.675963 0.760218 0.00000000 :BAN00053: 53 0.716565 0.785653 0.00000000 Energy to separate low and high energystates: -0.11218 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89891 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49501 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.058251 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4425 6.1871 0.0280 2.1281 4.3144 0.0000 1.3098 1.2560 1.1958 2.4254 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4464 0.0732 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1664 0.3794 0.1996 6.1139 0.3305 0.0219 0.2470 :VZZ001: EFG INSIDE SPHERE 1 = 1.030769 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788805 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591510.0138 0.0103 0.5473 1.0442 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0838 -0.3476 0.0107 -0.5225 9.9573 -2.1086 0.0003 -2.3611 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1774 1.5808 0.2036 0.0565 0.3123 0.0101 0.3283 :VZZ002: EFG INSIDE SPHERE 2 = -4.400207 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892981 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1839 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5350 5.6114 -1.1424 0.0056 -0.9327 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0961 0.0965 0.0800 0.1783 0.1361 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.028993 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346778 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1427 5.3196 0.0074 0.0096 0.1442 0.0019 0.1044 :VZZ004: EFG INSIDE SPHERE 4 = 1.325094 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.921858858 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3520356603 = 26.1839334992 sum_i Sigma_oo(i)*n(i)/2= 81.9821063391 *n/2= 82.0270970929 :EORB -0.687221415372 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385322124 Ry :2S 001: 2S -59.310792011 Ry :2PP001: 2P* -51.012887821 Ry :2P 001: 2P -50.095474818 Ry :3S 001: 3S -5.979162806 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.799 0.000 0.000 -618.799 :1S 002: 1S -860.211916153 Ry :2S 002: 2S -108.345091078 Ry :2PP002: 2P* -96.701539671 Ry :2P 002: 2P -94.014269036 Ry :3S 002: 3S -13.102508915 Ry :3PP002: 3P* -9.191486094 Ry :3P 002: 3P -8.822449896 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.441 0.000 0.000 97.441 :1S 003: 1S -289.310671912 Ry :2S 003: 2S -29.514708310 Ry :2PP003: 2P* -23.843354623 Ry :2P 003: 2P -23.572318940 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777294829 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.976867 0.000000 14883.113547 14889.090414 :RTO002: 2 39.001908 0.000000 34991.542280 35030.544189 :RTO003: 3 61.133583 0.000000 6037.072318 6098.205900 :RTO004: 4 23.386888 0.000000 439.213007 462.599895 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8262983 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0573174 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879458 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929806 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467781 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8280938 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0582559 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7880265 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929299 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467407 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014338 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000830 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000385 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000279 :DIS : CHARGE DISTANCE ( 0.0014338 for atom 1 spin 1) 0.0003958 :BIG check (qbig,qrms,qtot) 0.478D-03 0.508D-03 0.396D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95681 DISTAN 0.0001857 :CHARG: CLM CHARGE TOTAL 4.31733 DISTAN 0.0003863 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.433D+01 :INFO : Number of Memory Steps 8 Skipping 238 :INFO : Reduction 0.9854 Expected 0.0159 Next 0.0154 All 0.9853 :INFO : Bounds 0.585D-01 0.200D+00 0.648D+01 0.585D-01 :DIRM : MEMORY 8/8 RESCALE 4.331 RED 0.985 PRED 0.016 NEXT 0.015 :INFO : DMIXM and Projections 0.585D-01 0.154D-01 :DIRP : |BROYD|= 0.381D-03 |PRATT|= 0.173D-03 ANGLE= 11.4 DEGREES :DIRB : |BROYD|= 0.116D-02 |PRATT|= 0.962D-03 ANGLE= 44.2 DEGREES MSEC1 MIXING SCHEME WITH 0.058 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8281641 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0582513 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879975 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929281 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467411 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.915752 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.021 0.000 0.000 175.021 partial forces :FOR003: 3.ATOM 3.023 0.000 0.000 -3.023 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.021 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.023 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.021000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.023000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE722:722. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39243E+00 :EFG001: EFG = 1.02545 *10**21 V / m**2 V20 TOT/SRF= 0.88806 -0.02295 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51272 0.00000 0.00000 -0.51272 0.00000 0.00000 0.00000 -0.51272 0.00000 0.00000 -0.51272 0.00000 0.00000 0.00000 1.02545 0.00000 0.00000 1.02545 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17758E+00 :EFG002: EFG = -4.37680 *10**21 V / m**2 V20 TOT/SRF= -3.79042 -0.01400 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.18840 0.00000 0.00000 2.18840 0.00000 0.00000 0.00000 2.18840 0.00000 0.00000 2.18840 0.00000 0.00000 0.00000 -4.37680 0.00000 0.00000 -4.37680 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10541E+00 :EFG003: EFG = -0.04098 *10**21 V / m**2 V20 TOT/SRF= -0.03549 -0.01073 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02049 0.00000 0.00000 0.02049 0.00000 0.00000 0.00000 0.02049 0.00000 0.00000 0.02049 0.00000 0.00000 0.00000 -0.04098 0.00000 0.00000 -0.04098 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51440E+00 :EFG004: EFG = 1.30587 *10**21 V / m**2 V20 TOT/SRF= 1.13092 -0.01524 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65294 0.00000 0.00000 -0.65294 0.00000 0.00000 0.00000 -0.65294 0.00000 0.00000 -0.65294 0.00000 0.00000 0.00000 1.30587 0.00000 0.00000 1.30587 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 794.074 0.000 0.000 794.074 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.382 0.000 0.000 -100.382 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154275E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154275E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898762E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898762E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312601E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312601E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105192E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105192E-01 :DEN : DENSITY INTEGRALS = -7306.521351 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51846 0.20502 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28722 -0.51846 -0.76876 v5,v5c,v5x -0.51982 0.20502 -0.72483 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14895 0.74865 -0.59970 v5,v5c,v5x 0.14895 0.74865 -0.59970 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4910247 -3.4910247 -3.4846347 -3.4846347 -3.4819043 :EIG00006: -3.4804922 -2.5413191 -2.5385738 -2.1098967 -2.1097330 :EIG00011: -2.1089315 -2.1089310 -2.1085784 -2.1085784 -2.1085000 :EIG00016: -2.1085000 -2.1071151 -2.1071013 -1.3819609 -1.3255783 :EIG00021: -1.1456911 -1.1456911 -1.1416936 -1.1413794 -1.1413794 :EIG00026: -1.1166184 -0.4273171 -0.3423604 -0.0393193 -0.0393193 :EIG00031: -0.0337803 0.0032970 0.0698656 0.0698656 0.1103418 :EIG00036: 0.1567929 0.1955741 0.1955741 0.2382906 0.2827014 :EIG00041: 0.2827014 0.3499788 0.3759834 0.3985633 0.4221650 :EIG00046: 0.4221650 0.4445768 0.4999152 0.6152377 0.6152377 :EIG00051: 0.6699408 0.6776186 0.7193216 0.7198278 0.7794325 :EIG00056: 0.7976708 0.8168634 0.8669025 0.8669025 0.8748763 :EIG00061: 0.8779313 0.8779313 0.9236000 0.9291551 1.0158365 :EIG00066: 1.0246362 1.0246362 1.1679554 1.2417353 1.2549903 :EIG00071: 1.2549903 1.2789811 1.4460626 1.4484293 1.4512955 :EIG00076: 1.4512955 1.4624683 1.4624683 1.5029151 1.5633051 :EIG00081: 1.6046068 1.6794785 1.7254732 1.7284428 1.7284428 :EIG00086: 1.7945941 1.8118117 1.8118117 1.8268943 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181069 0.227117 2.00000000 :BAN00039: 39 0.206231 0.284126 2.00000000 :BAN00040: 40 0.227458 0.284965 2.00000000 :BAN00041: 41 0.262361 0.316854 2.00000000 :BAN00042: 42 0.284388 0.352549 2.00000000 :BAN00043: 43 0.288195 0.387659 2.00000000 :BAN00044: 44 0.291020 0.398571 2.00000000 :BAN00045: 45 0.347337 0.422651 1.91156160 :BAN00046: 46 0.347337 0.422651 1.87360456 :BAN00047: 47 0.377222 0.508833 0.11844142 :BAN00048: 48 0.377421 0.523213 0.09639243 :BAN00049: 49 0.469101 0.615238 0.00000000 :BAN00050: 50 0.469101 0.615238 0.00000000 :BAN00051: 51 0.658980 0.741078 0.00000000 :BAN00052: 52 0.675960 0.760216 0.00000000 :BAN00053: 53 0.716564 0.785649 0.00000000 Energy to separate low and high energystates: -0.11218 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89889 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49500 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.058382 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4425 6.1872 0.0280 2.1281 4.3144 0.0000 1.3098 1.2561 1.1959 2.4254 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4464 0.0732 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1664 0.3794 0.1996 6.1140 0.3304 0.0219 0.2470 :VZZ001: EFG INSIDE SPHERE 1 = 1.034461 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788786 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591510.0138 0.0103 0.5473 1.0442 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0838 -0.3476 0.0107 -0.5225 9.9573 -2.1086 0.0003 -2.3611 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1774 1.5808 0.2036 0.0565 0.3123 0.0101 0.3283 :VZZ002: EFG INSIDE SPHERE 2 = -4.399198 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892972 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1839 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5350 5.6114 -1.1424 0.0056 -0.9327 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0961 0.0965 0.0799 0.1783 0.1360 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.029003 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346774 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1427 5.3196 0.0074 0.0096 0.1442 0.0019 0.1043 :VZZ004: EFG INSIDE SPHERE 4 = 1.325206 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.922815464 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3520356603 = 26.1839334992 sum_i Sigma_oo(i)*n(i)/2= 81.9821063391 *n/2= 82.0270970929 :EORB -0.687221415372 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385354203 Ry :2S 001: 2S -59.310833807 Ry :2PP001: 2P* -51.012928687 Ry :2P 001: 2P -50.095515761 Ry :3S 001: 3S -5.979192744 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.996 0.000 0.000 -618.996 :1S 002: 1S -860.211925495 Ry :2S 002: 2S -108.345100310 Ry :2PP002: 2P* -96.701548810 Ry :2P 002: 2P -94.014278187 Ry :3S 002: 3S -13.102521307 Ry :3PP002: 3P* -9.191498484 Ry :3P 002: 3P -8.822462336 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.378 0.000 0.000 97.378 :1S 003: 1S -289.310674978 Ry :2S 003: 2S -29.514710933 Ry :2PP003: 2P* -23.843357284 Ry :2P 003: 2P -23.572321599 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777295440 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.976806 0.000000 14883.113751 14889.090557 :RTO002: 2 39.002135 0.000000 34991.542264 35030.544398 :RTO003: 3 61.133574 0.000000 6037.072304 6098.205877 :RTO004: 4 23.386883 0.000000 439.213006 462.599889 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8261000 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0574486 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879264 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929722 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467739 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8281641 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0582513 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879975 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929281 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467411 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012305 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000707 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000332 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000245 :DIS : CHARGE DISTANCE ( 0.0012305 for atom 1 spin 1) 0.0003397 :BIG check (qbig,qrms,qtot) 0.410D-03 0.436D-03 0.340D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95681 DISTAN 0.0001596 :CHARG: CLM CHARGE TOTAL 4.31733 DISTAN 0.0003318 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.435D+01 :INFO : Number of Memory Steps 8 Skipping 239 :INFO : Reduction 0.8591 Expected 0.0154 Next 0.0188 All 0.8589 :INFO : Bounds 0.681D-01 0.200D+00 0.533D+01 0.681D-01 :DIRM : MEMORY 8/8 RESCALE 4.346 RED 0.859 PRED 0.015 NEXT 0.019 :INFO : DMIXM and Projections 0.681D-01 0.188D-01 :DIRP : |BROYD|= 0.183D-03 |PRATT|= 0.174D-03 ANGLE= 11.5 DEGREES :DIRB : |BROYD|= 0.556D-03 |PRATT|= 0.962D-03 ANGLE= 44.5 DEGREES MSEC1 MIXING SCHEME WITH 0.068 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8281978 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0582490 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879832 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929274 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467415 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.915781 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.078 0.000 0.000 175.078 partial forces :FOR003: 3.ATOM 3.004 0.000 0.000 -3.004 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.078 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.004 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.078000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.004000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE723:723. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39244E+00 :EFG001: EFG = 1.02400 *10**21 V / m**2 V20 TOT/SRF= 0.88681 -0.02295 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51200 0.00000 0.00000 -0.51200 0.00000 0.00000 0.00000 -0.51200 0.00000 0.00000 -0.51200 0.00000 0.00000 0.00000 1.02400 0.00000 0.00000 1.02400 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17758E+00 :EFG002: EFG = -4.37888 *10**21 V / m**2 V20 TOT/SRF= -3.79222 -0.01401 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.18944 0.00000 0.00000 2.18944 0.00000 0.00000 0.00000 2.18944 0.00000 0.00000 2.18944 0.00000 0.00000 0.00000 -4.37888 0.00000 0.00000 -4.37888 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10541E+00 :EFG003: EFG = -0.04115 *10**21 V / m**2 V20 TOT/SRF= -0.03564 -0.01073 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02058 0.00000 0.00000 0.02058 0.00000 0.00000 0.00000 0.02058 0.00000 0.00000 0.02058 0.00000 0.00000 0.00000 -0.04115 0.00000 0.00000 -0.04115 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51440E+00 :EFG004: EFG = 1.30591 *10**21 V / m**2 V20 TOT/SRF= 1.13095 -0.01523 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65295 0.00000 0.00000 -0.65295 0.00000 0.00000 0.00000 -0.65295 0.00000 0.00000 -0.65295 0.00000 0.00000 0.00000 1.30591 0.00000 0.00000 1.30591 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 794.194 0.000 0.000 794.194 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.359 0.000 0.000 -100.359 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153593E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153593E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898263E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898263E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312594E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312594E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105186E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105186E-01 :DEN : DENSITY INTEGRALS = -7306.520205 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51846 0.20502 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28722 -0.51846 -0.76876 v5,v5c,v5x -0.51982 0.20502 -0.72483 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14896 0.74866 -0.59970 v5,v5c,v5x 0.14896 0.74866 -0.59970 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4910404 -3.4910404 -3.4846505 -3.4846505 -3.4819137 :EIG00006: -3.4805016 -2.5413198 -2.5385745 -2.1099041 -2.1097404 :EIG00011: -2.1089389 -2.1089384 -2.1085850 -2.1085850 -2.1085066 :EIG00016: -2.1085066 -2.1071214 -2.1071076 -1.3819604 -1.3255777 :EIG00021: -1.1456919 -1.1456919 -1.1416940 -1.1413803 -1.1413803 :EIG00026: -1.1166187 -0.4273193 -0.3423634 -0.0393188 -0.0393188 :EIG00031: -0.0337804 0.0032973 0.0698662 0.0698662 0.1103397 :EIG00036: 0.1567875 0.1955682 0.1955682 0.2382802 0.2826964 :EIG00041: 0.2826964 0.3499721 0.3759777 0.3985494 0.4221583 :EIG00046: 0.4221583 0.4445628 0.4999131 0.6152318 0.6152318 :EIG00051: 0.6699402 0.6776172 0.7193158 0.7198273 0.7794317 :EIG00056: 0.7976701 0.8168625 0.8669019 0.8669019 0.8748756 :EIG00061: 0.8779304 0.8779304 0.9235992 0.9291534 1.0158356 :EIG00066: 1.0246348 1.0246348 1.1679540 1.2417339 1.2549892 :EIG00071: 1.2549892 1.2789800 1.4460593 1.4484283 1.4512949 :EIG00076: 1.4512949 1.4624669 1.4624669 1.5029142 1.5633041 :EIG00081: 1.6046070 1.6794781 1.7254732 1.7284425 1.7284425 :EIG00086: 1.7945941 1.8118103 1.8118103 1.8268939 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181066 0.227113 2.00000000 :BAN00039: 39 0.206225 0.284120 2.00000000 :BAN00040: 40 0.227451 0.284959 2.00000000 :BAN00041: 41 0.262355 0.316844 2.00000000 :BAN00042: 42 0.284382 0.352541 2.00000000 :BAN00043: 43 0.288187 0.387654 2.00000000 :BAN00044: 44 0.291019 0.398557 2.00000000 :BAN00045: 45 0.347329 0.422645 1.91155746 :BAN00046: 46 0.347329 0.422645 1.87361488 :BAN00047: 47 0.377212 0.508827 0.11844551 :BAN00048: 48 0.377411 0.523208 0.09639233 :BAN00049: 49 0.469091 0.615232 0.00000000 :BAN00050: 50 0.469091 0.615232 0.00000000 :BAN00051: 51 0.658980 0.741076 0.00000000 :BAN00052: 52 0.675959 0.760215 0.00000000 :BAN00053: 53 0.716563 0.785648 0.00000000 Energy to separate low and high energystates: -0.11218 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89888 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49499 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.058445 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4425 6.1873 0.0280 2.1281 4.3144 0.0000 1.3098 1.2561 1.1959 2.4255 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4464 0.0732 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1664 0.3794 0.1996 6.1141 0.3304 0.0219 0.2470 :VZZ001: EFG INSIDE SPHERE 1 = 1.036140 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788777 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591510.0138 0.0103 0.5473 1.0442 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0838 -0.3476 0.0107 -0.5225 9.9573 -2.1086 0.0003 -2.3611 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1774 1.5808 0.2036 0.0565 0.3122 0.0101 0.3283 :VZZ002: EFG INSIDE SPHERE 2 = -4.398713 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892968 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1839 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5350 5.6114 -1.1424 0.0056 -0.9328 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0961 0.0965 0.0799 0.1783 0.1360 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.029008 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346771 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1427 5.3196 0.0074 0.0096 0.1442 0.0019 0.1043 :VZZ004: EFG INSIDE SPHERE 4 = 1.325267 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.923285973 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3520356603 = 26.1839334992 sum_i Sigma_oo(i)*n(i)/2= 81.9821063391 *n/2= 82.0270970929 :EORB -0.687221415372 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385369909 Ry :2S 001: 2S -59.310854035 Ry :2PP001: 2P* -51.012948486 Ry :2P 001: 2P -50.095535595 Ry :3S 001: 3S -5.979207270 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 619.089 0.000 0.000 -619.089 :1S 002: 1S -860.211932095 Ry :2S 002: 2S -108.345106573 Ry :2PP002: 2P* -96.701555083 Ry :2P 002: 2P -94.014284459 Ry :3S 002: 3S -13.102528318 Ry :3PP002: 3P* -9.191505487 Ry :3P 002: 3P -8.822469349 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.358 0.000 0.000 97.358 :1S 003: 1S -289.310675748 Ry :2S 003: 2S -29.514711621 Ry :2PP003: 2P* -23.843357975 Ry :2P 003: 2P -23.572322290 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777294867 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.976776 0.000000 14883.113828 14889.090604 :RTO002: 2 39.002253 0.000000 34991.542291 35030.544544 :RTO003: 3 61.133567 0.000000 6037.072295 6098.205862 :RTO004: 4 23.386880 0.000000 439.213005 462.599884 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8260046 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0575116 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879178 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929679 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467714 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8281978 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0582490 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879832 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929274 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467415 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011339 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000646 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000306 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000223 :DIS : CHARGE DISTANCE ( 0.0011339 for atom 1 spin 1) 0.0003128 :BIG check (qbig,qrms,qtot) 0.378D-03 0.402D-03 0.313D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95682 DISTAN 0.0001471 :CHARG: CLM CHARGE TOTAL 4.31733 DISTAN 0.0003058 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.485D+01 :INFO : Number of Memory Steps 8 Skipping 240 :INFO : Reduction 0.9216 Expected 0.0188 Next 0.0429 All 0.9217 :INFO : Bounds 0.738D-01 0.200D+00 0.233D+01 0.738D-01 :DIRM : MEMORY 8/8 RESCALE 4.853 RED 0.922 PRED 0.019 NEXT 0.043 :INFO : DMIXM and Projections 0.738D-01 0.429D-01 :DIRP : |BROYD|= 0.239D-02 |PRATT|= 0.194D-03 ANGLE= 11.4 DEGREES :DIRB : |BROYD|= 0.659D-02 |PRATT|= 0.966D-03 ANGLE= 43.9 DEGREES MSEC1 MIXING SCHEME WITH 0.074 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8285804 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0582260 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878202 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929180 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467455 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.915796 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.105 0.000 0.000 175.105 partial forces :FOR003: 3.ATOM 3.001 0.000 0.000 -3.001 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.105 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.001 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.105000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.001000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE724:724. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39251E+00 :EFG001: EFG = 1.00730 *10**21 V / m**2 V20 TOT/SRF= 0.87234 -0.02291 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50365 0.00000 0.00000 -0.50365 0.00000 0.00000 0.00000 -0.50365 0.00000 0.00000 -0.50365 0.00000 0.00000 0.00000 1.00730 0.00000 0.00000 1.00730 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17754E+00 :EFG002: EFG = -4.40273 *10**21 V / m**2 V20 TOT/SRF= -3.81288 -0.01410 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20137 0.00000 0.00000 2.20137 0.00000 0.00000 0.00000 2.20137 0.00000 0.00000 2.20137 0.00000 0.00000 0.00000 -4.40273 0.00000 0.00000 -4.40273 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10540E+00 :EFG003: EFG = -0.04322 *10**21 V / m**2 V20 TOT/SRF= -0.03743 -0.01077 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02161 0.00000 0.00000 0.02161 0.00000 0.00000 0.00000 0.02161 0.00000 0.00000 0.02161 0.00000 0.00000 0.00000 -0.04322 0.00000 0.00000 -0.04322 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51440E+00 :EFG004: EFG = 1.30631 *10**21 V / m**2 V20 TOT/SRF= 1.13130 -0.01521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65315 0.00000 0.00000 -0.65315 0.00000 0.00000 0.00000 -0.65315 0.00000 0.00000 -0.65315 0.00000 0.00000 0.00000 1.30631 0.00000 0.00000 1.30631 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 795.409 0.000 0.000 795.409 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.185 0.000 0.000 -100.185 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4145691E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4145691E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3892485E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3892485E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312506E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312506E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105120E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105120E-01 :DEN : DENSITY INTEGRALS = -7306.506821 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51845 0.20503 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28727 -0.51845 -0.76882 v5,v5c,v5x -0.51981 0.20503 -0.72483 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14896 0.74867 -0.59971 v5,v5c,v5x 0.14896 0.74867 -0.59971 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4930 E(BOTTOM)= -3.530 E(TOP)= -3.456 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4912210 -3.4912210 -3.4848315 -3.4848315 -3.4820203 :EIG00006: -3.4806083 -2.5413316 -2.5385863 -2.1099872 -2.1098235 :EIG00011: -2.1090215 -2.1090211 -2.1086586 -2.1086586 -2.1085803 :EIG00016: -2.1085803 -2.1071916 -2.1071778 -1.3819589 -1.3255756 :EIG00021: -1.1457050 -1.1457050 -1.1417019 -1.1413935 -1.1413935 :EIG00026: -1.1166259 -0.4273424 -0.3423972 -0.0393162 -0.0393162 :EIG00031: -0.0337852 0.0032966 0.0698686 0.0698686 0.1103172 :EIG00036: 0.1567269 0.1955026 0.1955026 0.2381624 0.2826417 :EIG00041: 0.2826417 0.3498964 0.3759122 0.3983898 0.4220834 :EIG00046: 0.4220834 0.4444020 0.4998875 0.6151632 0.6151632 :EIG00051: 0.6699329 0.6775990 0.7192496 0.7198202 0.7794194 :EIG00056: 0.7976586 0.8168493 0.8668929 0.8668929 0.8748650 :EIG00061: 0.8779187 0.8779187 0.9235884 0.9291355 1.0158249 :EIG00066: 1.0246193 1.0246193 1.1679377 1.2417183 1.2549771 :EIG00071: 1.2549771 1.2789654 1.4460222 1.4484194 1.4512885 :EIG00076: 1.4512885 1.4624499 1.4624499 1.5029039 1.5632933 :EIG00081: 1.6046087 1.6794716 1.7254747 1.7284383 1.7284383 :EIG00086: 1.7945918 1.8117942 1.8117942 1.8268894 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181033 0.227071 2.00000000 :BAN00039: 39 0.206163 0.284048 2.00000000 :BAN00040: 40 0.227377 0.284894 2.00000000 :BAN00041: 41 0.262279 0.316730 2.00000000 :BAN00042: 42 0.284306 0.352457 2.00000000 :BAN00043: 43 0.288102 0.387592 2.00000000 :BAN00044: 44 0.291010 0.398397 2.00000000 :BAN00045: 45 0.347236 0.422570 1.91148070 :BAN00046: 46 0.347236 0.422570 1.87369052 :BAN00047: 47 0.377099 0.508759 0.11845875 :BAN00048: 48 0.377297 0.523140 0.09637002 :BAN00049: 49 0.468973 0.615163 0.00000000 :BAN00050: 50 0.468973 0.615163 0.00000000 :BAN00051: 51 0.658971 0.741050 0.00000000 :BAN00052: 52 0.675942 0.760203 0.00000000 :BAN00053: 53 0.716555 0.785632 0.00000000 Energy to separate low and high energystates: -0.11218 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89879 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49488 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059166 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4424 6.1881 0.0280 2.1281 4.3144 0.0000 1.3098 1.2565 1.1961 2.4257 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4466 0.0732 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1664 0.3793 0.1995 6.1149 0.3303 0.0219 0.2469 :VZZ001: EFG INSIDE SPHERE 1 = 1.055730 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788676 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591410.0138 0.0103 0.5472 1.0442 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0839 -0.3476 0.0107 -0.5225 9.9573 -2.1087 0.0003 -2.3612 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1773 1.5807 0.2036 0.0565 0.3122 0.0101 0.3282 :VZZ002: EFG INSIDE SPHERE 2 = -4.393188 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892921 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5350 5.6114 -1.1424 0.0056 -0.9328 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0961 0.0965 0.0799 0.1782 0.1360 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.029108 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346745 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1426 5.3196 0.0074 0.0096 0.1441 0.0019 0.1043 :VZZ004: EFG INSIDE SPHERE 4 = 1.325956 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.928718927 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3520356603 = 26.1839334992 sum_i Sigma_oo(i)*n(i)/2= 81.9821063391 *n/2= 82.0270970929 :EORB -0.687221415372 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385557747 Ry :2S 001: 2S -59.311093041 Ry :2PP001: 2P* -51.013182766 Ry :2P 001: 2P -50.095770258 Ry :3S 001: 3S -5.979374832 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 620.069 0.000 0.000 -620.069 :1S 002: 1S -860.212007063 Ry :2S 002: 2S -108.345177180 Ry :2PP002: 2P* -96.701625911 Ry :2P 002: 2P -94.014355256 Ry :3S 002: 3S -13.102606667 Ry :3PP002: 3P* -9.191583762 Ry :3P 002: 3P -8.822547726 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.193 0.000 0.000 97.193 :1S 003: 1S -289.310686709 Ry :2S 003: 2S -29.514722700 Ry :2PP003: 2P* -23.843368997 Ry :2P 003: 2P -23.572333317 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777295905 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.976411 0.000000 14883.114950 14889.091360 :RTO002: 2 39.003572 0.000000 34991.542543 35030.546115 :RTO003: 3 61.133508 0.000000 6037.072188 6098.205696 :RTO004: 4 23.386850 0.000000 439.213003 462.599854 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8249111 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0582325 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878167 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929209 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467454 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8285804 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0582260 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878202 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929180 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467455 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002669 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000240 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000114 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000027 :DIS : CHARGE DISTANCE ( 0.0002669 for atom 1 spin 1) 0.0000762 :BIG check (qbig,qrms,qtot) 0.890D-04 0.948D-04 0.762D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95688 DISTAN 0.0000144 :CHARG: CLM CHARGE TOTAL 4.31734 DISTAN 0.0000663 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 241 :INFO : Reduction 0.1682 Expected 0.0429 Next 0.3771 All 0.2131 :INFO : Bounds 0.148D+00 0.200D+00 0.265D+00 0.148D+00 :DIRM : MEMORY 8/8 RESCALE 5.002 RED 0.168 PRED 0.043 NEXT 0.377 :INFO : DMIXM and Projections 0.148D+00 0.377D+00 :DIRP : |BROYD|= 0.284D-03 |PRATT|= 0.391D-04 ANGLE= 107.8 DEGREES :DIRB : |BROYD|= 0.434D-03 |PRATT|= 0.412D-03 ANGLE= 69.5 DEGREES MSEC1 MIXING SCHEME WITH 0.148 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8285548 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0582366 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878176 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929208 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467476 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.915947 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.340 0.000 0.000 175.340 partial forces :FOR003: 3.ATOM 2.992 0.000 0.000 -2.992 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.340 partial forces :FCA003: 3.ATOM 0.000 0.000 -2.992 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.340000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -2.992000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE725:725. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39251E+00 :EFG001: EFG = 1.00540 *10**21 V / m**2 V20 TOT/SRF= 0.87070 -0.02291 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50270 0.00000 0.00000 -0.50270 0.00000 0.00000 0.00000 -0.50270 0.00000 0.00000 -0.50270 0.00000 0.00000 0.00000 1.00540 0.00000 0.00000 1.00540 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17754E+00 :EFG002: EFG = -4.39931 *10**21 V / m**2 V20 TOT/SRF= -3.80992 -0.01409 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19966 0.00000 0.00000 2.19966 0.00000 0.00000 0.00000 2.19966 0.00000 0.00000 2.19966 0.00000 0.00000 0.00000 -4.39931 0.00000 0.00000 -4.39931 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10540E+00 :EFG003: EFG = -0.04343 *10**21 V / m**2 V20 TOT/SRF= -0.03761 -0.01077 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02171 0.00000 0.00000 0.02171 0.00000 0.00000 0.00000 0.02171 0.00000 0.00000 0.02171 0.00000 0.00000 0.00000 -0.04343 0.00000 0.00000 -0.04343 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51440E+00 :EFG004: EFG = 1.30638 *10**21 V / m**2 V20 TOT/SRF= 1.13136 -0.01521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65319 0.00000 0.00000 -0.65319 0.00000 0.00000 0.00000 -0.65319 0.00000 0.00000 -0.65319 0.00000 0.00000 0.00000 1.30638 0.00000 0.00000 1.30638 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 795.356 0.000 0.000 795.356 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.129 0.000 0.000 -100.129 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4145778E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4145778E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3892700E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3892700E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312404E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312404E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105149E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105149E-01 :DEN : DENSITY INTEGRALS = -7306.506021 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51845 0.20503 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28727 -0.51845 -0.76882 v5,v5c,v5x -0.51980 0.20503 -0.72483 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14896 0.74867 -0.59971 v5,v5c,v5x 0.14896 0.74867 -0.59971 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4930 E(BOTTOM)= -3.530 E(TOP)= -3.456 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4912244 -3.4912244 -3.4848349 -3.4848349 -3.4820232 :EIG00006: -3.4806112 -2.5413327 -2.5385874 -2.1099938 -2.1098302 :EIG00011: -2.1090282 -2.1090278 -2.1086660 -2.1086660 -2.1085877 :EIG00016: -2.1085877 -2.1071993 -2.1071855 -1.3819595 -1.3255761 :EIG00021: -1.1457060 -1.1457060 -1.1417031 -1.1413944 -1.1413944 :EIG00026: -1.1166271 -0.4273456 -0.3424006 -0.0393169 -0.0393169 :EIG00031: -0.0337862 0.0032960 0.0698679 0.0698679 0.1103143 :EIG00036: 0.1567238 0.1955001 0.1955001 0.2381601 0.2826390 :EIG00041: 0.2826390 0.3498942 0.3759096 0.3983862 0.4220808 :EIG00046: 0.4220808 0.4443990 0.4998847 0.6151601 0.6151601 :EIG00051: 0.6699308 0.6775980 0.7192469 0.7198194 0.7794181 :EIG00056: 0.7976572 0.8168480 0.8668913 0.8668913 0.8748631 :EIG00061: 0.8779171 0.8779171 0.9235860 0.9291338 1.0158235 :EIG00066: 1.0246171 1.0246171 1.1679357 1.2417155 1.2549745 :EIG00071: 1.2549745 1.2789625 1.4460196 1.4484171 1.4512862 :EIG00076: 1.4512862 1.4624478 1.4624478 1.5029031 1.5632911 :EIG00081: 1.6046069 1.6794711 1.7254734 1.7284364 1.7284364 :EIG00086: 1.7945909 1.8117916 1.8117916 1.8268878 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181031 0.227068 2.00000000 :BAN00039: 39 0.206160 0.284045 2.00000000 :BAN00040: 40 0.227374 0.284891 2.00000000 :BAN00041: 41 0.262277 0.316728 2.00000000 :BAN00042: 42 0.284303 0.352455 2.00000000 :BAN00043: 43 0.288100 0.387589 2.00000000 :BAN00044: 44 0.291007 0.398393 2.00000000 :BAN00045: 45 0.347233 0.422568 1.91148021 :BAN00046: 46 0.347233 0.422568 1.87368997 :BAN00047: 47 0.377096 0.508756 0.11845877 :BAN00048: 48 0.377295 0.523137 0.09637105 :BAN00049: 49 0.468970 0.615160 0.00000000 :BAN00050: 50 0.468970 0.615160 0.00000000 :BAN00051: 51 0.658971 0.741048 0.00000000 :BAN00052: 52 0.675941 0.760201 0.00000000 :BAN00053: 53 0.716553 0.785630 0.00000000 Energy to separate low and high energystates: -0.11218 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89879 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49487 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059425 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4425 6.1883 0.0280 2.1281 4.3144 0.0000 1.3092 1.2562 1.1929 2.4300 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3911 6.0631 -3.4466 0.0732 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3032 0.1665 0.3794 0.1997 6.1151 0.3305 0.0219 0.2469 :VZZ001: EFG INSIDE SPHERE 1 = 0.906259 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788955 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591710.0137 0.0103 0.5473 1.0444 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0839 -0.3476 0.0107 -0.5225 9.9573 -2.1087 0.0003 -2.3612 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0871 0.1773 1.5810 0.2035 0.0564 0.3124 0.0101 0.3283 :VZZ002: EFG INSIDE SPHERE 2 = -4.387654 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892919 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0359 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5350 5.6114 -1.1424 0.0056 -0.9328 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0963 0.0965 0.0800 0.1782 0.1359 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.026517 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346741 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1424 5.3196 0.0074 0.0096 0.1440 0.0019 0.1043 :VZZ004: EFG INSIDE SPHERE 4 = 1.325515 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.926365846 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.350594938 = 26.1843758975 sum_i Sigma_oo(i)*n(i)/2= 81.984938941 *n/2= 81.9973138829 :EORB -0.683055146152 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385567422 Ry :2S 001: 2S -59.311101241 Ry :2PP001: 2P* -51.013191151 Ry :2P 001: 2P -50.095778627 Ry :3S 001: 3S -5.979378208 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 620.057 0.000 0.000 -620.057 :1S 002: 1S -860.212018061 Ry :2S 002: 2S -108.345187424 Ry :2PP002: 2P* -96.701636326 Ry :2P 002: 2P -94.014365651 Ry :3S 002: 3S -13.102614065 Ry :3PP002: 3P* -9.191591131 Ry :3P 002: 3P -8.822555044 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.141 0.000 0.000 97.141 :1S 003: 1S -289.310684039 Ry :2S 003: 2S -29.514722607 Ry :2PP003: 2P* -23.843368665 Ry :2P 003: 2P -23.572333000 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777298874 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.977283 0.000000 14883.116067 14889.093351 :RTO002: 2 39.006256 0.000000 34991.541936 35030.548191 :RTO003: 3 61.133608 0.000000 6037.072251 6098.205859 :RTO004: 4 23.386828 0.000000 439.213015 462.599842 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8238494 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0584913 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7880952 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929192 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467407 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8285548 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0582366 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878176 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929208 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467476 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010202 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002603 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000183 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000069 :DIS : CHARGE DISTANCE ( 0.0010202 for atom 1 spin 1) 0.0003264 :BIG check (qbig,qrms,qtot) 0.340D-03 0.372D-03 0.326D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95666 DISTAN 0.0002048 :CHARG: CLM CHARGE TOTAL 4.31734 DISTAN 0.0003596 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.495D+01 :INFO : Number of Memory Steps 8 Skipping 242 :INFO : Reduction 10.7829 Expected 0.3771 Next 0.0992 All 5.5630 :INFO : Bounds 0.738D-01 0.200D+00 0.101D+01 0.738D-01 :DIRM : MEMORY 8/8 RESCALE 4.946 RED 10.783 PRED 0.377 NEXT 0.099 :INFO : DMIXM and Projections 0.738D-01 0.992D-01 :DIRP : |BROYD|= 0.119D-03 |PRATT|= 0.276D-03 ANGLE= 64.3 DEGREES :DIRB : |BROYD|= 0.237D-03 |PRATT|= 0.115D-02 ANGLE= 43.3 DEGREES MSEC1 MIXING SCHEME WITH 0.074 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8285703 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0582319 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878146 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929206 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467477 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.909137 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.299 0.000 0.000 175.299 partial forces :FOR003: 3.ATOM 2.988 0.000 0.000 -2.988 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.299 partial forces :FCA003: 3.ATOM 0.000 0.000 -2.988 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.299000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -2.988000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE726:726. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39250E+00 :EFG001: EFG = 1.00512 *10**21 V / m**2 V20 TOT/SRF= 0.87046 -0.02292 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50256 0.00000 0.00000 -0.50256 0.00000 0.00000 0.00000 -0.50256 0.00000 0.00000 -0.50256 0.00000 0.00000 0.00000 1.00512 0.00000 0.00000 1.00512 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17754E+00 :EFG002: EFG = -4.40054 *10**21 V / m**2 V20 TOT/SRF= -3.81098 -0.01409 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20027 0.00000 0.00000 2.20027 0.00000 0.00000 0.00000 2.20027 0.00000 0.00000 2.20027 0.00000 0.00000 0.00000 -4.40054 0.00000 0.00000 -4.40054 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10541E+00 :EFG003: EFG = -0.04330 *10**21 V / m**2 V20 TOT/SRF= -0.03750 -0.01077 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02165 0.00000 0.00000 0.02165 0.00000 0.00000 0.00000 0.02165 0.00000 0.00000 0.02165 0.00000 0.00000 0.00000 -0.04330 0.00000 0.00000 -0.04330 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51440E+00 :EFG004: EFG = 1.30634 *10**21 V / m**2 V20 TOT/SRF= 1.13132 -0.01521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65317 0.00000 0.00000 -0.65317 0.00000 0.00000 0.00000 -0.65317 0.00000 0.00000 -0.65317 0.00000 0.00000 0.00000 1.30634 0.00000 0.00000 1.30634 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 795.566 0.000 0.000 795.566 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.044 0.000 0.000 -100.044 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4145876E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4145876E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3892730E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3892730E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312451E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312451E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105134E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105134E-01 :DEN : DENSITY INTEGRALS = -7306.506216 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51846 0.20503 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28727 -0.51846 -0.76882 v5,v5c,v5x -0.51980 0.20503 -0.72483 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14896 0.74867 -0.59971 v5,v5c,v5x 0.14896 0.74867 -0.59971 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4930 E(BOTTOM)= -3.530 E(TOP)= -3.456 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4912245 -3.4912245 -3.4848350 -3.4848350 -3.4820198 :EIG00006: -3.4806078 -2.5413282 -2.5385829 -2.1099976 -2.1098339 :EIG00011: -2.1090320 -2.1090315 -2.1086696 -2.1086696 -2.1085913 :EIG00016: -2.1085913 -2.1072029 -2.1071891 -1.3819543 -1.3255707 :EIG00021: -1.1457016 -1.1457016 -1.1416988 -1.1413901 -1.1413901 :EIG00026: -1.1166227 -0.4273486 -0.3424024 -0.0393118 -0.0393118 :EIG00031: -0.0337818 0.0033013 0.0698732 0.0698732 0.1103134 :EIG00036: 0.1567220 0.1954991 0.1954991 0.2381573 0.2826374 :EIG00041: 0.2826374 0.3498954 0.3759112 0.3983849 0.4220806 :EIG00046: 0.4220806 0.4443975 0.4998857 0.6151611 0.6151611 :EIG00051: 0.6699308 0.6776008 0.7192466 0.7198219 0.7794223 :EIG00056: 0.7976606 0.8168522 0.8668939 0.8668939 0.8748660 :EIG00061: 0.8779204 0.8779204 0.9235881 0.9291336 1.0158251 :EIG00066: 1.0246173 1.0246173 1.1679363 1.2417156 1.2549752 :EIG00071: 1.2549752 1.2789659 1.4460185 1.4484158 1.4512861 :EIG00076: 1.4512861 1.4624497 1.4624497 1.5029042 1.5632904 :EIG00081: 1.6046077 1.6794727 1.7254736 1.7284375 1.7284375 :EIG00086: 1.7945944 1.8117919 1.8117919 1.8268889 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181029 0.227067 2.00000000 :BAN00039: 39 0.206159 0.284045 2.00000000 :BAN00040: 40 0.227372 0.284891 2.00000000 :BAN00041: 41 0.262274 0.316726 2.00000000 :BAN00042: 42 0.284302 0.352455 2.00000000 :BAN00043: 43 0.288099 0.387591 2.00000000 :BAN00044: 44 0.291006 0.398392 2.00000000 :BAN00045: 45 0.347234 0.422567 1.91147923 :BAN00046: 46 0.347234 0.422567 1.87369284 :BAN00047: 47 0.377097 0.508757 0.11845535 :BAN00048: 48 0.377295 0.523137 0.09637257 :BAN00049: 49 0.468970 0.615161 0.00000000 :BAN00050: 50 0.468970 0.615161 0.00000000 :BAN00051: 51 0.658974 0.741050 0.00000000 :BAN00052: 52 0.675944 0.760203 0.00000000 :BAN00053: 53 0.716552 0.785632 0.00000000 Energy to separate low and high energystates: -0.11218 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89879 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49487 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059424 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4425 6.1883 0.0280 2.1281 4.3144 0.0000 1.3092 1.2562 1.1929 2.4300 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3911 6.0631 -3.4466 0.0732 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3032 0.1665 0.3794 0.1997 6.1150 0.3305 0.0219 0.2469 :VZZ001: EFG INSIDE SPHERE 1 = 0.907234 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788960 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591710.0137 0.0103 0.5473 1.0444 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0839 -0.3476 0.0107 -0.5225 9.9573 -2.1087 0.0003 -2.3612 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0871 0.1773 1.5810 0.2035 0.0564 0.3124 0.0101 0.3283 :VZZ002: EFG INSIDE SPHERE 2 = -4.387631 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892917 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0359 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5350 5.6114 -1.1424 0.0056 -0.9328 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0963 0.0965 0.0800 0.1782 0.1359 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.026479 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346738 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1521 0.0117 -1.2817 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1424 5.3196 0.0074 0.0096 0.1440 0.0019 0.1043 :VZZ004: EFG INSIDE SPHERE 4 = 1.325536 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.926304356 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.350594938 = 26.1843758975 sum_i Sigma_oo(i)*n(i)/2= 81.984938941 *n/2= 81.9973138829 :EORB -0.683055146152 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385559528 Ry :2S 001: 2S -59.311093653 Ry :2PP001: 2P* -51.013183446 Ry :2P 001: 2P -50.095770933 Ry :3S 001: 3S -5.979376671 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 620.163 0.000 0.000 -620.163 :1S 002: 1S -860.212022064 Ry :2S 002: 2S -108.345191369 Ry :2PP002: 2P* -96.701640266 Ry :2P 002: 2P -94.014369590 Ry :3S 002: 3S -13.102617864 Ry :3PP002: 3P* -9.191594904 Ry :3P 002: 3P -8.822558801 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.088 0.000 0.000 97.088 :1S 003: 1S -289.310681827 Ry :2S 003: 2S -29.514718621 Ry :2PP003: 2P* -23.843364845 Ry :2P 003: 2P -23.572329169 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777288737 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.977317 0.000000 14883.115486 14889.092802 :RTO002: 2 39.006326 0.000000 34991.542264 35030.548591 :RTO003: 3 61.133592 0.000000 6037.072230 6098.205822 :RTO004: 4 23.386812 0.000000 439.213003 462.599816 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8238508 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0584906 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7881005 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929170 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467376 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8285703 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0582319 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878146 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929206 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467477 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009925 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002659 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000146 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000109 :DIS : CHARGE DISTANCE ( 0.0009925 for atom 1 spin 1) 0.0003210 :BIG check (qbig,qrms,qtot) 0.331D-03 0.363D-03 0.321D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95675 DISTAN 0.0002020 :CHARG: CLM CHARGE TOTAL 4.31734 DISTAN 0.0003529 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.490D+01 :INFO : Number of Memory Steps 8 Skipping 243 :INFO : Reduction 0.9840 Expected 0.0992 Next 0.0987 All 0.9818 :INFO : Bounds 0.752D-01 0.200D+00 0.101D+01 0.752D-01 :DIRM : MEMORY 8/8 RESCALE 4.897 RED 0.984 PRED 0.099 NEXT 0.099 :INFO : DMIXM and Projections 0.752D-01 0.987D-01 :DIRP : |BROYD|= 0.333D-03 |PRATT|= 0.274D-03 ANGLE= 111.9 DEGREES :DIRB : |BROYD|= 0.704D-03 |PRATT|= 0.115D-02 ANGLE= 136.6 DEGREES MSEC1 MIXING SCHEME WITH 0.075 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8285190 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0582442 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878279 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929211 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467473 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.909139 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.403 0.000 0.000 175.403 partial forces :FOR003: 3.ATOM 2.956 0.000 0.000 -2.956 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.403 partial forces :FCA003: 3.ATOM 0.000 0.000 -2.956 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.403000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -2.956000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE727:727. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39252E+00 :EFG001: EFG = 1.00739 *10**21 V / m**2 V20 TOT/SRF= 0.87242 -0.02289 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50369 0.00000 0.00000 -0.50369 0.00000 0.00000 0.00000 -0.50369 0.00000 0.00000 -0.50369 0.00000 0.00000 0.00000 1.00739 0.00000 0.00000 1.00739 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17754E+00 :EFG002: EFG = -4.39669 *10**21 V / m**2 V20 TOT/SRF= -3.80764 -0.01409 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19834 0.00000 0.00000 2.19834 0.00000 0.00000 0.00000 2.19834 0.00000 0.00000 2.19834 0.00000 0.00000 0.00000 -4.39669 0.00000 0.00000 -4.39669 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10539E+00 :EFG003: EFG = -0.04366 *10**21 V / m**2 V20 TOT/SRF= -0.03781 -0.01077 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02183 0.00000 0.00000 0.02183 0.00000 0.00000 0.00000 0.02183 0.00000 0.00000 0.02183 0.00000 0.00000 0.00000 -0.04366 0.00000 0.00000 -0.04366 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51439E+00 :EFG004: EFG = 1.30646 *10**21 V / m**2 V20 TOT/SRF= 1.13143 -0.01521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65323 0.00000 0.00000 -0.65323 0.00000 0.00000 0.00000 -0.65323 0.00000 0.00000 -0.65323 0.00000 0.00000 0.00000 1.30646 0.00000 0.00000 1.30646 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 794.891 0.000 0.000 794.891 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.368 0.000 0.000 -100.368 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4145671E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4145671E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3892673E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3892673E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312317E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312317E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105179E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105179E-01 :DEN : DENSITY INTEGRALS = -7306.505637 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51843 0.20503 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28725 -0.51843 -0.76882 v5,v5c,v5x -0.51980 0.20503 -0.72483 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14896 0.74867 -0.59971 v5,v5c,v5x 0.14896 0.74867 -0.59971 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4930 E(BOTTOM)= -3.530 E(TOP)= -3.456 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4912250 -3.4912250 -3.4848356 -3.4848356 -3.4820354 :EIG00006: -3.4806235 -2.5413412 -2.5385959 -2.1099835 -2.1098198 :EIG00011: -2.1090179 -2.1090174 -2.1086561 -2.1086561 -2.1085777 :EIG00016: -2.1085777 -2.1071895 -2.1071757 -1.3819697 -1.3255865 :EIG00021: -1.1457143 -1.1457143 -1.1417116 -1.1414028 -1.1414028 :EIG00026: -1.1166356 -0.4273386 -0.3423961 -0.0393265 -0.0393265 :EIG00031: -0.0337943 0.0032859 0.0698578 0.0698578 0.1103157 :EIG00036: 0.1567277 0.1955006 0.1955006 0.2381658 0.2826417 :EIG00041: 0.2826417 0.3498886 0.3759038 0.3983891 0.4220795 :EIG00046: 0.4220795 0.4444018 0.4998829 0.6151574 0.6151574 :EIG00051: 0.6699309 0.6775919 0.7192475 0.7198142 0.7794100 :EIG00056: 0.7976503 0.8168398 0.8668865 0.8668865 0.8748575 :EIG00061: 0.8779109 0.8779109 0.9235820 0.9291333 1.0158200 :EIG00066: 1.0246170 1.0246170 1.1679348 1.2417155 1.2549736 :EIG00071: 1.2549736 1.2789563 1.4460219 1.4484199 1.4512862 :EIG00076: 1.4512862 1.4624444 1.4624444 1.5029007 1.5632925 :EIG00081: 1.6046057 1.6794675 1.7254727 1.7284340 1.7284340 :EIG00086: 1.7945846 1.8117915 1.8117915 1.8268847 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181035 0.227071 2.00000000 :BAN00039: 39 0.206161 0.284042 2.00000000 :BAN00040: 40 0.227377 0.284888 2.00000000 :BAN00041: 41 0.262281 0.316729 2.00000000 :BAN00042: 42 0.284305 0.352449 2.00000000 :BAN00043: 43 0.288098 0.387583 2.00000000 :BAN00044: 44 0.291011 0.398396 2.00000000 :BAN00045: 45 0.347230 0.422566 1.91148478 :BAN00046: 46 0.347230 0.422566 1.87368473 :BAN00047: 47 0.377092 0.508754 0.11846658 :BAN00048: 48 0.377290 0.523136 0.09636391 :BAN00049: 49 0.468969 0.615157 0.00000000 :BAN00050: 50 0.468969 0.615157 0.00000000 :BAN00051: 51 0.658965 0.741044 0.00000000 :BAN00052: 52 0.675935 0.760196 0.00000000 :BAN00053: 53 0.716554 0.785625 0.00000000 Energy to separate low and high energystates: -0.11219 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89879 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49487 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059443 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4425 6.1883 0.0280 2.1281 4.3144 0.0000 1.3092 1.2562 1.1928 2.4300 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4466 0.0732 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3032 0.1665 0.3794 0.1997 6.1151 0.3305 0.0219 0.2469 :VZZ001: EFG INSIDE SPHERE 1 = 0.902836 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788936 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591710.0137 0.0103 0.5473 1.0444 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0839 -0.3476 0.0107 -0.5225 9.9573 -2.1087 0.0003 -2.3612 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0871 0.1774 1.5809 0.2035 0.0564 0.3124 0.0101 0.3283 :VZZ002: EFG INSIDE SPHERE 2 = -4.387683 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892923 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0359 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1424 0.0056 -0.9328 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0963 0.0965 0.0800 0.1782 0.1359 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.026600 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346747 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1424 5.3196 0.0074 0.0096 0.1440 0.0019 0.1043 :VZZ004: EFG INSIDE SPHERE 4 = 1.325496 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.926466618 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.350594938 = 26.1843758975 sum_i Sigma_oo(i)*n(i)/2= 81.984938941 *n/2= 81.9973138829 :EORB -0.683055146152 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385591123 Ry :2S 001: 2S -59.311122041 Ry :2PP001: 2P* -51.013212512 Ry :2P 001: 2P -50.095799933 Ry :3S 001: 3S -5.979383643 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 619.815 0.000 0.000 -619.815 :1S 002: 1S -860.212007150 Ry :2S 002: 2S -108.345176649 Ry :2PP002: 2P* -96.701625570 Ry :2P 002: 2P -94.014354895 Ry :3S 002: 3S -13.102603572 Ry :3PP002: 3P* -9.191580706 Ry :3P 002: 3P -8.822544657 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.298 0.000 0.000 97.298 :1S 003: 1S -289.310687812 Ry :2S 003: 2S -29.514730149 Ry :2PP003: 2P* -23.843375855 Ry :2P 003: 2P -23.572340212 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777319317 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.977224 0.000000 14883.117260 14889.094485 :RTO002: 2 39.006069 0.000000 34991.541295 35030.547364 :RTO003: 3 61.133635 0.000000 6037.072290 6098.205925 :RTO004: 4 23.386859 0.000000 439.213039 462.599898 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8238313 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0585098 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7880765 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929225 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467467 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8285190 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0582442 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878279 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929211 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467473 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010859 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002390 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000258 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000122 :DIS : CHARGE DISTANCE ( 0.0010859 for atom 1 spin 1) 0.0003407 :BIG check (qbig,qrms,qtot) 0.362D-03 0.393D-03 0.341D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95649 DISTAN 0.0002092 :CHARG: CLM CHARGE TOTAL 4.31734 DISTAN 0.0003762 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.486D+01 :INFO : Number of Memory Steps 8 Skipping 244 :INFO : Reduction 1.0508 Expected 0.0987 Next 0.0851 All 1.0641 :INFO : Bounds 0.707D-01 0.200D+00 0.118D+01 0.707D-01 :DIRM : MEMORY 8/8 RESCALE 4.863 RED 1.051 PRED 0.099 NEXT 0.085 :INFO : DMIXM and Projections 0.707D-01 0.851D-01 :DIRP : |BROYD|= 0.137D-03 |PRATT|= 0.265D-03 ANGLE= 53.7 DEGREES :DIRB : |BROYD|= 0.314D-03 |PRATT|= 0.115D-02 ANGLE= 71.5 DEGREES MSEC1 MIXING SCHEME WITH 0.071 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8285096 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0582405 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878364 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929211 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467471 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.909141 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.076 0.000 0.000 175.076 partial forces :FOR003: 3.ATOM 3.070 0.000 0.000 -3.070 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.076 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.070 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.076000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.070000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE728:728. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39252E+00 :EFG001: EFG = 1.01126 *10**21 V / m**2 V20 TOT/SRF= 0.87578 -0.02289 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50563 0.00000 0.00000 -0.50563 0.00000 0.00000 0.00000 -0.50563 0.00000 0.00000 -0.50563 0.00000 0.00000 0.00000 1.01126 0.00000 0.00000 1.01126 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17754E+00 :EFG002: EFG = -4.39668 *10**21 V / m**2 V20 TOT/SRF= -3.80764 -0.01409 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19834 0.00000 0.00000 2.19834 0.00000 0.00000 0.00000 2.19834 0.00000 0.00000 2.19834 0.00000 0.00000 0.00000 -4.39668 0.00000 0.00000 -4.39668 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10540E+00 :EFG003: EFG = -0.04352 *10**21 V / m**2 V20 TOT/SRF= -0.03769 -0.01077 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02176 0.00000 0.00000 0.02176 0.00000 0.00000 0.00000 0.02176 0.00000 0.00000 0.02176 0.00000 0.00000 0.00000 -0.04352 0.00000 0.00000 -0.04352 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51440E+00 :EFG004: EFG = 1.30642 *10**21 V / m**2 V20 TOT/SRF= 1.13139 -0.01521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65321 0.00000 0.00000 -0.65321 0.00000 0.00000 0.00000 -0.65321 0.00000 0.00000 -0.65321 0.00000 0.00000 0.00000 1.30642 0.00000 0.00000 1.30642 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 794.830 0.000 0.000 794.830 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.514 0.000 0.000 -100.514 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4145995E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4145995E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3892801E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3892801E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312360E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312360E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105173E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105173E-01 :DEN : DENSITY INTEGRALS = -7306.505895 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51843 0.20503 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28725 -0.51843 -0.76882 v5,v5c,v5x -0.51980 0.20503 -0.72483 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14896 0.74867 -0.59971 v5,v5c,v5x 0.14896 0.74867 -0.59971 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4930 E(BOTTOM)= -3.530 E(TOP)= -3.456 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4912210 -3.4912210 -3.4848316 -3.4848316 -3.4820435 :EIG00006: -3.4806315 -2.5413392 -2.5385940 -2.1099787 -2.1098150 :EIG00011: -2.1090131 -2.1090126 -2.1086515 -2.1086515 -2.1085731 :EIG00016: -2.1085731 -2.1071850 -2.1071712 -1.3819672 -1.3255838 :EIG00021: -1.1457123 -1.1457123 -1.1417099 -1.1414008 -1.1414008 :EIG00026: -1.1166337 -0.4273373 -0.3423943 -0.0393238 -0.0393238 :EIG00031: -0.0337918 0.0032884 0.0698605 0.0698605 0.1103155 :EIG00036: 0.1567302 0.1954996 0.1954996 0.2381695 0.2826416 :EIG00041: 0.2826416 0.3498840 0.3759007 0.3983940 0.4220782 :EIG00046: 0.4220782 0.4444067 0.4998843 0.6151575 0.6151575 :EIG00051: 0.6699315 0.6775918 0.7192495 0.7198144 0.7794121 :EIG00056: 0.7976517 0.8168417 0.8668881 0.8668881 0.8748586 :EIG00061: 0.8779124 0.8779124 0.9235837 0.9291326 1.0158201 :EIG00066: 1.0246183 1.0246183 1.1679360 1.2417162 1.2549749 :EIG00071: 1.2549749 1.2789588 1.4460230 1.4484204 1.4512860 :EIG00076: 1.4512860 1.4624460 1.4624460 1.5029011 1.5632927 :EIG00081: 1.6046068 1.6794673 1.7254723 1.7284342 1.7284342 :EIG00086: 1.7945869 1.8117928 1.8117928 1.8268833 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181036 0.227072 2.00000000 :BAN00039: 39 0.206161 0.284041 2.00000000 :BAN00040: 40 0.227378 0.284888 2.00000000 :BAN00041: 41 0.262284 0.316731 2.00000000 :BAN00042: 42 0.284305 0.352445 2.00000000 :BAN00043: 43 0.288096 0.387581 2.00000000 :BAN00044: 44 0.291012 0.398401 2.00000000 :BAN00045: 45 0.347227 0.422565 1.91149234 :BAN00046: 46 0.347227 0.422565 1.87368335 :BAN00047: 47 0.377089 0.508754 0.11846826 :BAN00048: 48 0.377288 0.523137 0.09635606 :BAN00049: 49 0.468969 0.615158 0.00000000 :BAN00050: 50 0.468969 0.615158 0.00000000 :BAN00051: 51 0.658966 0.741044 0.00000000 :BAN00052: 52 0.675935 0.760197 0.00000000 :BAN00053: 53 0.716554 0.785626 0.00000000 Energy to separate low and high energystates: -0.11219 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89879 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49487 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059455 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4425 6.1883 0.0280 2.1281 4.3144 0.0000 1.3093 1.2561 1.1928 2.4301 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4466 0.0732 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3032 0.1665 0.3794 0.1997 6.1151 0.3305 0.0219 0.2469 :VZZ001: EFG INSIDE SPHERE 1 = 0.899221 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788927 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591610.0137 0.0103 0.5473 1.0444 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0839 -0.3476 0.0107 -0.5225 9.9573 -2.1087 0.0003 -2.3612 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0871 0.1774 1.5809 0.2035 0.0564 0.3124 0.0101 0.3283 :VZZ002: EFG INSIDE SPHERE 2 = -4.387700 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892922 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0359 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1424 0.0056 -0.9328 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0963 0.0965 0.0800 0.1782 0.1359 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.026603 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346746 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1424 5.3196 0.0074 0.0096 0.1440 0.0019 0.1043 :VZZ004: EFG INSIDE SPHERE 4 = 1.325529 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.926291637 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.350594938 = 26.1843758975 sum_i Sigma_oo(i)*n(i)/2= 81.984938941 *n/2= 81.9973138829 :EORB -0.683055146152 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385601835 Ry :2S 001: 2S -59.311126575 Ry :2PP001: 2P* -51.013217867 Ry :2P 001: 2P -50.095805214 Ry :3S 001: 3S -5.979383587 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 619.763 0.000 0.000 -619.763 :1S 002: 1S -860.212003751 Ry :2S 002: 2S -108.345172912 Ry :2PP002: 2P* -96.701621918 Ry :2P 002: 2P -94.014351231 Ry :3S 002: 3S -13.102598778 Ry :3PP002: 3P* -9.191575927 Ry :3P 002: 3P -8.822539867 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.403 0.000 0.000 97.403 :1S 003: 1S -289.310685885 Ry :2S 003: 2S -29.514728081 Ry :2PP003: 2P* -23.843373797 Ry :2P 003: 2P -23.572338153 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777316040 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.977242 0.000000 14883.117028 14889.094270 :RTO002: 2 39.005989 0.000000 34991.541529 35030.547518 :RTO003: 3 61.133627 0.000000 6037.072268 6098.205896 :RTO004: 4 23.386857 0.000000 439.213037 462.599894 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8238301 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0585213 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7880677 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929215 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467455 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8285096 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0582405 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878364 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929211 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467471 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010759 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002231 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000214 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000118 :DIS : CHARGE DISTANCE ( 0.0010759 for atom 1 spin 1) 0.0003330 :BIG check (qbig,qrms,qtot) 0.359D-03 0.389D-03 0.333D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95657 DISTAN 0.0002040 :CHARG: CLM CHARGE TOTAL 4.31734 DISTAN 0.0003768 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.483D+01 :INFO : Number of Memory Steps 8 Skipping 245 :INFO : Reduction 0.9885 Expected 0.0851 Next 0.0971 All 1.0002 :INFO : Bounds 0.707D-01 0.200D+00 0.103D+01 0.707D-01 :DIRM : MEMORY 8/8 RESCALE 4.835 RED 0.989 PRED 0.085 NEXT 0.097 :INFO : DMIXM and Projections 0.707D-01 0.971D-01 :DIRP : |BROYD|= 0.619D-04 |PRATT|= 0.257D-03 ANGLE= 67.0 DEGREES :DIRB : |BROYD|= 0.114D-03 |PRATT|= 0.115D-02 ANGLE= 84.0 DEGREES MSEC1 MIXING SCHEME WITH 0.071 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8285049 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0582386 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878442 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929197 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467451 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.909145 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.067 0.000 0.000 175.067 partial forces :FOR003: 3.ATOM 3.111 0.000 0.000 -3.111 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.067 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.111 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.067000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.111000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE729:729. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39252E+00 :EFG001: EFG = 1.01191 *10**21 V / m**2 V20 TOT/SRF= 0.87634 -0.02288 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50596 0.00000 0.00000 -0.50596 0.00000 0.00000 0.00000 -0.50596 0.00000 0.00000 -0.50596 0.00000 0.00000 0.00000 1.01191 0.00000 0.00000 1.01191 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17755E+00 :EFG002: EFG = -4.39717 *10**21 V / m**2 V20 TOT/SRF= -3.80807 -0.01409 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19859 0.00000 0.00000 2.19859 0.00000 0.00000 0.00000 2.19859 0.00000 0.00000 2.19859 0.00000 0.00000 0.00000 -4.39717 0.00000 0.00000 -4.39717 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10539E+00 :EFG003: EFG = -0.04348 *10**21 V / m**2 V20 TOT/SRF= -0.03766 -0.01077 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02174 0.00000 0.00000 0.02174 0.00000 0.00000 0.00000 0.02174 0.00000 0.00000 0.02174 0.00000 0.00000 0.00000 -0.04348 0.00000 0.00000 -0.04348 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51439E+00 :EFG004: EFG = 1.30643 *10**21 V / m**2 V20 TOT/SRF= 1.13140 -0.01521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65321 0.00000 0.00000 -0.65321 0.00000 0.00000 0.00000 -0.65321 0.00000 0.00000 -0.65321 0.00000 0.00000 0.00000 1.30643 0.00000 0.00000 1.30643 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 794.669 0.000 0.000 794.669 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.590 0.000 0.000 -100.590 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4145996E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4145996E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3892742E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3892742E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312373E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312373E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105172E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105172E-01 :DEN : DENSITY INTEGRALS = -7306.506319 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51842 0.20502 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28724 -0.51842 -0.76882 v5,v5c,v5x -0.51981 0.20502 -0.72483 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14896 0.74867 -0.59971 v5,v5c,v5x 0.14896 0.74867 -0.59971 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4930 E(BOTTOM)= -3.530 E(TOP)= -3.456 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4912194 -3.4912194 -3.4848300 -3.4848300 -3.4820427 :EIG00006: -3.4806308 -2.5413429 -2.5385976 -2.1099683 -2.1098046 :EIG00011: -2.1090027 -2.1090022 -2.1086410 -2.1086410 -2.1085626 :EIG00016: -2.1085626 -2.1071745 -2.1071607 -1.3819727 -1.3255896 :EIG00021: -1.1457159 -1.1457159 -1.1417133 -1.1414044 -1.1414044 :EIG00026: -1.1166374 -0.4273319 -0.3423896 -0.0393292 -0.0393292 :EIG00031: -0.0337961 0.0032830 0.0698548 0.0698548 0.1103184 :EIG00036: 0.1567331 0.1955027 0.1955027 0.2381726 0.2826455 :EIG00041: 0.2826455 0.3498856 0.3759019 0.3983966 0.4220806 :EIG00046: 0.4220806 0.4444088 0.4998852 0.6151595 0.6151595 :EIG00051: 0.6699330 0.6775902 0.7192514 0.7198130 0.7794089 :EIG00056: 0.7976493 0.8168386 0.8668865 0.8668865 0.8748573 :EIG00061: 0.8779103 0.8779103 0.9235829 0.9291342 1.0158199 :EIG00066: 1.0246196 1.0246196 1.1679364 1.2417181 1.2549758 :EIG00071: 1.2549758 1.2789573 1.4460259 1.4484235 1.4512875 :EIG00076: 1.4512875 1.4624457 1.4624457 1.5029008 1.5632948 :EIG00081: 1.6046069 1.6794664 1.7254730 1.7284345 1.7284345 :EIG00086: 1.7945834 1.8117942 1.8117942 1.8268839 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181040 0.227075 2.00000000 :BAN00039: 39 0.206164 0.284043 2.00000000 :BAN00040: 40 0.227381 0.284890 2.00000000 :BAN00041: 41 0.262287 0.316734 2.00000000 :BAN00042: 42 0.284308 0.352447 2.00000000 :BAN00043: 43 0.288098 0.387582 2.00000000 :BAN00044: 44 0.291016 0.398404 2.00000000 :BAN00045: 45 0.347229 0.422568 1.91148840 :BAN00046: 46 0.347229 0.422568 1.87367680 :BAN00047: 47 0.377091 0.508756 0.11846533 :BAN00048: 48 0.377290 0.523139 0.09635266 :BAN00049: 49 0.468971 0.615159 0.00000000 :BAN00050: 50 0.468971 0.615159 0.00000000 :BAN00051: 51 0.658964 0.741044 0.00000000 :BAN00052: 52 0.675933 0.760196 0.00000000 :BAN00053: 53 0.716556 0.785625 0.00000000 Energy to separate low and high energystates: -0.11219 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89879 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49487 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059456 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4425 6.1883 0.0280 2.1281 4.3144 0.0000 1.3093 1.2561 1.1928 2.4301 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4466 0.0732 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3032 0.1665 0.3794 0.1997 6.1151 0.3305 0.0219 0.2469 :VZZ001: EFG INSIDE SPHERE 1 = 0.899001 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788916 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591610.0137 0.0103 0.5473 1.0444 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0839 -0.3476 0.0107 -0.5225 9.9573 -2.1087 0.0003 -2.3612 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0871 0.1774 1.5809 0.2035 0.0564 0.3124 0.0101 0.3283 :VZZ002: EFG INSIDE SPHERE 2 = -4.387677 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892924 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0359 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1424 0.0056 -0.9328 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0963 0.0965 0.0800 0.1782 0.1359 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.026624 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346750 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1424 5.3196 0.0074 0.0096 0.1440 0.0019 0.1043 :VZZ004: EFG INSIDE SPHERE 4 = 1.325487 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.926123348 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.350594938 = 26.1843758975 sum_i Sigma_oo(i)*n(i)/2= 81.984938941 *n/2= 81.9973138829 :EORB -0.683055146152 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385607661 Ry :2S 001: 2S -59.311130059 Ry :2PP001: 2P* -51.013221714 Ry :2P 001: 2P -50.095809028 Ry :3S 001: 3S -5.979382478 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 619.670 0.000 0.000 -619.670 :1S 002: 1S -860.211988866 Ry :2S 002: 2S -108.345159100 Ry :2PP002: 2P* -96.701607911 Ry :2P 002: 2P -94.014337250 Ry :3S 002: 3S -13.102587925 Ry :3PP002: 3P* -9.191565127 Ry :3P 002: 3P -8.822529134 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.461 0.000 0.000 97.461 :1S 003: 1S -289.310690249 Ry :2S 003: 2S -29.514732267 Ry :2PP003: 2P* -23.843378005 Ry :2P 003: 2P -23.572342359 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777324927 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.977226 0.000000 14883.117007 14889.094233 :RTO002: 2 39.005855 0.000000 34991.541512 35030.547367 :RTO003: 3 61.133643 0.000000 6037.072259 6098.205902 :RTO004: 4 23.386873 0.000000 439.213040 462.599913 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8238362 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0585222 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7880566 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929243 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467499 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8285049 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0582386 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878442 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929197 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467451 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010885 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002098 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000208 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000164 :DIS : CHARGE DISTANCE ( 0.0010885 for atom 1 spin 1) 0.0003339 :BIG check (qbig,qrms,qtot) 0.363D-03 0.392D-03 0.334D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95660 DISTAN 0.0002020 :CHARG: CLM CHARGE TOTAL 4.31734 DISTAN 0.0003780 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.481D+01 :INFO : Number of Memory Steps 8 Skipping 246 :INFO : Reduction 0.9967 Expected 0.0971 Next 0.1048 All 1.0027 :INFO : Bounds 0.705D-01 0.200D+00 0.955D+00 0.705D-01 :DIRM : MEMORY 8/8 RESCALE 4.805 RED 0.997 PRED 0.097 NEXT 0.105 :INFO : DMIXM and Projections 0.705D-01 0.105D+00 :DIRP : |BROYD|= 0.128D-03 |PRATT|= 0.252D-03 ANGLE= 123.4 DEGREES :DIRB : |BROYD|= 0.288D-03 |PRATT|= 0.114D-02 ANGLE= 141.1 DEGREES MSEC1 MIXING SCHEME WITH 0.070 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8284938 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0582443 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878404 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929212 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467471 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.909145 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.999 0.000 0.000 174.999 partial forces :FOR003: 3.ATOM 3.129 0.000 0.000 -3.129 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.999 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.129 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.999000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.129000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE730:730. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39253E+00 :EFG001: EFG = 1.01340 *10**21 V / m**2 V20 TOT/SRF= 0.87763 -0.02287 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50670 0.00000 0.00000 -0.50670 0.00000 0.00000 0.00000 -0.50670 0.00000 0.00000 -0.50670 0.00000 0.00000 0.00000 1.01340 0.00000 0.00000 1.01340 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17755E+00 :EFG002: EFG = -4.39566 *10**21 V / m**2 V20 TOT/SRF= -3.80675 -0.01409 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19783 0.00000 0.00000 2.19783 0.00000 0.00000 0.00000 2.19783 0.00000 0.00000 2.19783 0.00000 0.00000 0.00000 -4.39566 0.00000 0.00000 -4.39566 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10539E+00 :EFG003: EFG = -0.04361 *10**21 V / m**2 V20 TOT/SRF= -0.03777 -0.01077 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02180 0.00000 0.00000 0.02180 0.00000 0.00000 0.00000 0.02180 0.00000 0.00000 0.02180 0.00000 0.00000 0.00000 -0.04361 0.00000 0.00000 -0.04361 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51439E+00 :EFG004: EFG = 1.30645 *10**21 V / m**2 V20 TOT/SRF= 1.13142 -0.01521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65323 0.00000 0.00000 -0.65323 0.00000 0.00000 0.00000 -0.65323 0.00000 0.00000 -0.65323 0.00000 0.00000 0.00000 1.30645 0.00000 0.00000 1.30645 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 794.598 0.000 0.000 794.598 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.673 0.000 0.000 -100.673 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4145948E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4145948E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3892756E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3892756E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312332E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312332E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105184E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105184E-01 :DEN : DENSITY INTEGRALS = -7306.505562 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51841 0.20503 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28724 -0.51841 -0.76882 v5,v5c,v5x -0.51980 0.20503 -0.72483 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14896 0.74867 -0.59971 v5,v5c,v5x 0.14896 0.74867 -0.59971 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4930 E(BOTTOM)= -3.530 E(TOP)= -3.456 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4912207 -3.4912207 -3.4848314 -3.4848314 -3.4820525 :EIG00006: -3.4806406 -2.5413430 -2.5385978 -2.1099747 -2.1098110 :EIG00011: -2.1090091 -2.1090087 -2.1086477 -2.1086477 -2.1085693 :EIG00016: -2.1085693 -2.1071813 -2.1071675 -1.3819713 -1.3255880 :EIG00021: -1.1457160 -1.1457160 -1.1417137 -1.1414045 -1.1414045 :EIG00026: -1.1166375 -0.4273339 -0.3423923 -0.0393277 -0.0393277 :EIG00031: -0.0337950 0.0032843 0.0698564 0.0698564 0.1103160 :EIG00036: 0.1567328 0.1954992 0.1954992 0.2381734 0.2826426 :EIG00041: 0.2826426 0.3498797 0.3758966 0.3983966 0.4220769 :EIG00046: 0.4220769 0.4444092 0.4998835 0.6151555 0.6151555 :EIG00051: 0.6699316 0.6775886 0.7192501 0.7198117 0.7794085 :EIG00056: 0.7976485 0.8168380 0.8668861 0.8668861 0.8748559 :EIG00061: 0.8779096 0.8779096 0.9235821 0.9291323 1.0158183 :EIG00066: 1.0246186 1.0246186 1.1679359 1.2417161 1.2549747 :EIG00071: 1.2549747 1.2789563 1.4460242 1.4484217 1.4512862 :EIG00076: 1.4512862 1.4624446 1.4624446 1.5029000 1.5632934 :EIG00081: 1.6046066 1.6794653 1.7254719 1.7284331 1.7284331 :EIG00086: 1.7945844 1.8117929 1.8117929 1.8268813 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181038 0.227073 2.00000000 :BAN00039: 39 0.206161 0.284039 2.00000000 :BAN00040: 40 0.227379 0.284886 2.00000000 :BAN00041: 41 0.262287 0.316732 2.00000000 :BAN00042: 42 0.284306 0.352441 2.00000000 :BAN00043: 43 0.288095 0.387577 2.00000000 :BAN00044: 44 0.291014 0.398404 2.00000000 :BAN00045: 45 0.347225 0.422564 1.91149661 :BAN00046: 46 0.347225 0.422564 1.87367995 :BAN00047: 47 0.377086 0.508752 0.11847322 :BAN00048: 48 0.377285 0.523136 0.09635022 :BAN00049: 49 0.468968 0.615156 0.00000000 :BAN00050: 50 0.468968 0.615156 0.00000000 :BAN00051: 51 0.658963 0.741042 0.00000000 :BAN00052: 52 0.675932 0.760195 0.00000000 :BAN00053: 53 0.716554 0.785624 0.00000000 Energy to separate low and high energystates: -0.11219 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89878 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49487 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059467 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4425 6.1883 0.0280 2.1281 4.3144 0.0000 1.3093 1.2561 1.1928 2.4301 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4466 0.0732 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3032 0.1665 0.3794 0.1997 6.1151 0.3305 0.0219 0.2469 :VZZ001: EFG INSIDE SPHERE 1 = 0.896437 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788919 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591610.0137 0.0103 0.5473 1.0444 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0839 -0.3476 0.0107 -0.5226 9.9573 -2.1087 0.0003 -2.3612 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0871 0.1774 1.5809 0.2035 0.0564 0.3124 0.0101 0.3283 :VZZ002: EFG INSIDE SPHERE 2 = -4.387706 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892923 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0359 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1424 0.0056 -0.9328 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0963 0.0965 0.0800 0.1782 0.1359 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.026649 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346748 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1424 5.3196 0.0074 0.0096 0.1440 0.0019 0.1043 :VZZ004: EFG INSIDE SPHERE 4 = 1.325534 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.926356637 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.350594938 = 26.1843758975 sum_i Sigma_oo(i)*n(i)/2= 81.984938941 *n/2= 81.9973138829 :EORB -0.683055146152 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385618530 Ry :2S 001: 2S -59.311140144 Ry :2PP001: 2P* -51.013231962 Ry :2P 001: 2P -50.095819260 Ry :3S 001: 3S -5.979386992 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 619.641 0.000 0.000 -619.641 :1S 002: 1S -860.212001082 Ry :2S 002: 2S -108.345169816 Ry :2PP002: 2P* -96.701618921 Ry :2P 002: 2P -94.014348223 Ry :3S 002: 3S -13.102594792 Ry :3PP002: 3P* -9.191571968 Ry :3P 002: 3P -8.822535909 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.509 0.000 0.000 97.509 :1S 003: 1S -289.310687178 Ry :2S 003: 2S -29.514731266 Ry :2PP003: 2P* -23.843376803 Ry :2P 003: 2P -23.572341170 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777324798 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.977207 0.000000 14883.117549 14889.094756 :RTO002: 2 39.005910 0.000000 34991.541324 35030.547234 :RTO003: 3 61.133638 0.000000 6037.072278 6098.205916 :RTO004: 4 23.386871 0.000000 439.213048 462.599918 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8238164 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0585336 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7880589 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929227 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467477 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8284938 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0582443 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878404 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929212 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467471 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011138 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002133 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000236 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000170 :DIS : CHARGE DISTANCE ( 0.0011138 for atom 1 spin 1) 0.0003419 :BIG check (qbig,qrms,qtot) 0.371D-03 0.401D-03 0.342D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95651 DISTAN 0.0002069 :CHARG: CLM CHARGE TOTAL 4.31734 DISTAN 0.0003875 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.478D+01 :INFO : Number of Memory Steps 8 Skipping 247 :INFO : Reduction 1.0248 Expected 0.1048 Next 0.0813 All 1.0250 :INFO : Bounds 0.688D-01 0.200D+00 0.123D+01 0.688D-01 :DIRM : MEMORY 8/8 RESCALE 4.777 RED 1.025 PRED 0.105 NEXT 0.081 :INFO : DMIXM and Projections 0.688D-01 0.813D-01 :DIRP : |BROYD|= 0.699D-03 |PRATT|= 0.250D-03 ANGLE= 142.9 DEGREES :DIRB : |BROYD|= 0.203D-02 |PRATT|= 0.114D-02 ANGLE= 149.5 DEGREES MSEC1 MIXING SCHEME WITH 0.069 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8285427 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0582688 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877886 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929195 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467517 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.909147 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.957 0.000 0.000 174.957 partial forces :FOR003: 3.ATOM 3.164 0.000 0.000 -3.164 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.957 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.164 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.957000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.164000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE731:731. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39257E+00 :EFG001: EFG = 1.02704 *10**21 V / m**2 V20 TOT/SRF= 0.88945 -0.02281 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51352 0.00000 0.00000 -0.51352 0.00000 0.00000 0.00000 -0.51352 0.00000 0.00000 -0.51352 0.00000 0.00000 0.00000 1.02704 0.00000 0.00000 1.02704 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17754E+00 :EFG002: EFG = -4.39955 *10**21 V / m**2 V20 TOT/SRF= -3.81012 -0.01410 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19977 0.00000 0.00000 2.19977 0.00000 0.00000 0.00000 2.19977 0.00000 0.00000 2.19977 0.00000 0.00000 0.00000 -4.39955 0.00000 0.00000 -4.39955 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10538E+00 :EFG003: EFG = -0.04392 *10**21 V / m**2 V20 TOT/SRF= -0.03803 -0.01078 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02196 0.00000 0.00000 0.02196 0.00000 0.00000 0.00000 0.02196 0.00000 0.00000 0.02196 0.00000 0.00000 0.00000 -0.04392 0.00000 0.00000 -0.04392 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51439E+00 :EFG004: EFG = 1.30644 *10**21 V / m**2 V20 TOT/SRF= 1.13141 -0.01519 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65322 0.00000 0.00000 -0.65322 0.00000 0.00000 0.00000 -0.65322 0.00000 0.00000 -0.65322 0.00000 0.00000 0.00000 1.30644 0.00000 0.00000 1.30644 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 794.321 0.000 0.000 794.321 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 101.208 0.000 0.000 -101.208 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4144611E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4144611E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3891424E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3891424E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312434E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312434E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105154E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105154E-01 :DEN : DENSITY INTEGRALS = -7306.500744 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51835 0.20503 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28719 -0.51835 -0.76884 v5,v5c,v5x -0.51981 0.20503 -0.72483 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14897 0.74867 -0.59971 v5,v5c,v5x 0.14897 0.74867 -0.59971 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4930 E(BOTTOM)= -3.530 E(TOP)= -3.456 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4912221 -3.4912221 -3.4848330 -3.4848330 -3.4821035 :EIG00006: -3.4806917 -2.5413504 -2.5386052 -2.1100108 -2.1098472 :EIG00011: -2.1090452 -2.1090448 -2.1086829 -2.1086829 -2.1086045 :EIG00016: -2.1086045 -2.1072162 -2.1072024 -1.3819742 -1.3255900 :EIG00021: -1.1457236 -1.1457236 -1.1417206 -1.1414122 -1.1414122 :EIG00026: -1.1166436 -0.4273324 -0.3423997 -0.0393299 -0.0393299 :EIG00031: -0.0337976 0.0032806 0.0698544 0.0698544 0.1103140 :EIG00036: 0.1567446 0.1954908 0.1954908 0.2381928 0.2826372 :EIG00041: 0.2826372 0.3498558 0.3758740 0.3984078 0.4220664 :EIG00046: 0.4220664 0.4444218 0.4998789 0.6151373 0.6151373 :EIG00051: 0.6699297 0.6775768 0.7192500 0.7198024 0.7794002 :EIG00056: 0.7976406 0.8168291 0.8668845 0.8668845 0.8748470 :EIG00061: 0.8779032 0.8779032 0.9235780 0.9291324 1.0158128 :EIG00066: 1.0246198 1.0246198 1.1679364 1.2417111 1.2549743 :EIG00071: 1.2549743 1.2789501 1.4460249 1.4484227 1.4512909 :EIG00076: 1.4512909 1.4624395 1.4624395 1.5028971 1.5632929 :EIG00081: 1.6046091 1.6794572 1.7254722 1.7284317 1.7284317 :EIG00086: 1.7945814 1.8117919 1.8117919 1.8268748 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181042 0.227072 2.00000000 :BAN00039: 39 0.206154 0.284026 2.00000000 :BAN00040: 40 0.227379 0.284872 2.00000000 :BAN00041: 41 0.262288 0.316737 2.00000000 :BAN00042: 42 0.284310 0.352419 2.00000000 :BAN00043: 43 0.288086 0.387555 2.00000000 :BAN00044: 44 0.291020 0.398415 2.00000000 :BAN00045: 45 0.347210 0.422554 1.91151942 :BAN00046: 46 0.347210 0.422554 1.87365892 :BAN00047: 47 0.377066 0.508741 0.11850158 :BAN00048: 48 0.377264 0.523128 0.09632008 :BAN00049: 49 0.468962 0.615137 0.00000000 :BAN00050: 50 0.468962 0.615137 0.00000000 :BAN00051: 51 0.658953 0.741034 0.00000000 :BAN00052: 52 0.675920 0.760189 0.00000000 :BAN00053: 53 0.716552 0.785621 0.00000000 Energy to separate low and high energystates: -0.11219 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89878 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49486 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059502 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4425 6.1884 0.0280 2.1281 4.3144 0.0000 1.3094 1.2559 1.1927 2.4303 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4466 0.0732 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3032 0.1665 0.3793 0.1997 6.1152 0.3305 0.0219 0.2469 :VZZ001: EFG INSIDE SPHERE 1 = 0.881235 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788946 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591710.0137 0.0103 0.5473 1.0444 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0839 -0.3476 0.0107 -0.5226 9.9573 -2.1087 0.0003 -2.3613 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0871 0.1774 1.5810 0.2035 0.0564 0.3124 0.0101 0.3283 :VZZ002: EFG INSIDE SPHERE 2 = -4.387591 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892922 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0359 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1424 0.0056 -0.9328 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0963 0.0965 0.0800 0.1782 0.1359 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.026834 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346743 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1424 5.3196 0.0074 0.0096 0.1440 0.0019 0.1042 :VZZ004: EFG INSIDE SPHERE 4 = 1.325690 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.927530883 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.350594938 = 26.1843758975 sum_i Sigma_oo(i)*n(i)/2= 81.984938941 *n/2= 81.9973138829 :EORB -0.683055146152 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385716825 Ry :2S 001: 2S -59.311220391 Ry :2PP001: 2P* -51.013315364 Ry :2P 001: 2P -50.095902364 Ry :3S 001: 3S -5.979408270 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 619.550 0.000 0.000 -619.550 :1S 002: 1S -860.212067523 Ry :2S 002: 2S -108.345226189 Ry :2PP002: 2P* -96.701677066 Ry :2P 002: 2P -94.014406134 Ry :3S 002: 3S -13.102631872 Ry :3PP002: 3P* -9.191608901 Ry :3P 002: 3P -8.822572502 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.875 0.000 0.000 97.875 :1S 003: 1S -289.310686273 Ry :2S 003: 2S -29.514735574 Ry :2PP003: 2P* -23.843380571 Ry :2P 003: 2P -23.572344969 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777330900 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.976937 0.000000 14883.118059 14889.094996 :RTO002: 2 39.006355 0.000000 34991.542372 35030.548727 :RTO003: 3 61.133638 0.000000 6037.072179 6098.205817 :RTO004: 4 23.386871 0.000000 439.213059 462.599930 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8237015 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0585685 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7880868 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929218 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467433 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8285427 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0582688 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877886 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929195 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467517 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013386 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002757 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000124 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000205 :DIS : CHARGE DISTANCE ( 0.0013386 for atom 1 spin 1) 0.0004118 :BIG check (qbig,qrms,qtot) 0.446D-03 0.483D-03 0.412D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95670 DISTAN 0.0002480 :CHARG: CLM CHARGE TOTAL 4.31734 DISTAN 0.0004591 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.475D+01 :INFO : Number of Memory Steps 8 Skipping 248 :INFO : Reduction 1.1915 Expected 0.0813 Next 0.0767 All 1.1854 :INFO : Bounds 0.580D-01 0.200D+00 0.130D+01 0.580D-01 :DIRM : MEMORY 8/8 RESCALE 4.746 RED 1.192 PRED 0.081 NEXT 0.077 :INFO : DMIXM and Projections 0.580D-01 0.767D-01 :DIRP : |BROYD|= 0.177D-03 |PRATT|= 0.252D-03 ANGLE= 146.4 DEGREES :DIRB : |BROYD|= 0.532D-03 |PRATT|= 0.114D-02 ANGLE= 153.3 DEGREES MSEC1 MIXING SCHEME WITH 0.058 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8285527 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0582742 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877787 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929187 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467521 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.909161 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.771 0.000 0.000 174.771 partial forces :FOR003: 3.ATOM 3.333 0.000 0.000 -3.333 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.771 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.333 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.771000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.333000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE732:732. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39258E+00 :EFG001: EFG = 1.03083 *10**21 V / m**2 V20 TOT/SRF= 0.89272 -0.02279 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51541 0.00000 0.00000 -0.51541 0.00000 0.00000 0.00000 -0.51541 0.00000 0.00000 -0.51541 0.00000 0.00000 0.00000 1.03083 0.00000 0.00000 1.03083 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17754E+00 :EFG002: EFG = -4.40030 *10**21 V / m**2 V20 TOT/SRF= -3.81077 -0.01411 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20015 0.00000 0.00000 2.20015 0.00000 0.00000 0.00000 2.20015 0.00000 0.00000 2.20015 0.00000 0.00000 0.00000 -4.40030 0.00000 0.00000 -4.40030 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10538E+00 :EFG003: EFG = -0.04400 *10**21 V / m**2 V20 TOT/SRF= -0.03811 -0.01078 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02200 0.00000 0.00000 0.02200 0.00000 0.00000 0.00000 0.02200 0.00000 0.00000 0.02200 0.00000 0.00000 0.00000 -0.04400 0.00000 0.00000 -0.04400 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51439E+00 :EFG004: EFG = 1.30644 *10**21 V / m**2 V20 TOT/SRF= 1.13141 -0.01519 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65322 0.00000 0.00000 -0.65322 0.00000 0.00000 0.00000 -0.65322 0.00000 0.00000 -0.65322 0.00000 0.00000 0.00000 1.30644 0.00000 0.00000 1.30644 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 794.209 0.000 0.000 794.209 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 101.333 0.000 0.000 -101.333 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4144291E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4144291E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3891086E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3891086E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312461E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312461E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105147E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105147E-01 :DEN : DENSITY INTEGRALS = -7306.499820 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51833 0.20503 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28718 -0.51833 -0.76884 v5,v5c,v5x -0.51981 0.20503 -0.72483 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14897 0.74868 -0.59971 v5,v5c,v5x 0.14897 0.74868 -0.59971 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4930 E(BOTTOM)= -3.530 E(TOP)= -3.456 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4912205 -3.4912205 -3.4848315 -3.4848315 -3.4821168 :EIG00006: -3.4807051 -2.5413536 -2.5386084 -2.1100154 -2.1098518 :EIG00011: -2.1090498 -2.1090494 -2.1086873 -2.1086873 -2.1086089 :EIG00016: -2.1086089 -2.1072206 -2.1072068 -1.3819774 -1.3255933 :EIG00021: -1.1457268 -1.1457268 -1.1417236 -1.1414155 -1.1414155 :EIG00026: -1.1166465 -0.4273302 -0.3423999 -0.0393329 -0.0393329 :EIG00031: -0.0338003 0.0032771 0.0698512 0.0698512 0.1103144 :EIG00036: 0.1567489 0.1954896 0.1954896 0.2381998 0.2826372 :EIG00041: 0.2826372 0.3498500 0.3758685 0.3984127 0.4220646 :EIG00046: 0.4220646 0.4444272 0.4998781 0.6151334 0.6151334 :EIG00051: 0.6699296 0.6775732 0.7192510 0.7197995 0.7793970 :EIG00056: 0.7976377 0.8168257 0.8668835 0.8668835 0.8748442 :EIG00061: 0.8779008 0.8779008 0.9235764 0.9291326 1.0158111 :EIG00066: 1.0246207 1.0246207 1.1679367 1.2417105 1.2549745 :EIG00071: 1.2549745 1.2789478 1.4460264 1.4484240 1.4512924 :EIG00076: 1.4512924 1.4624380 1.4624380 1.5028962 1.5632933 :EIG00081: 1.6046094 1.6794547 1.7254724 1.7284313 1.7284313 :EIG00086: 1.7945791 1.8117922 1.8117922 1.8268731 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181044 0.227072 2.00000000 :BAN00039: 39 0.206153 0.284024 2.00000000 :BAN00040: 40 0.227380 0.284870 2.00000000 :BAN00041: 41 0.262289 0.316740 2.00000000 :BAN00042: 42 0.284312 0.352413 2.00000000 :BAN00043: 43 0.288084 0.387550 2.00000000 :BAN00044: 44 0.291023 0.398420 2.00000000 :BAN00045: 45 0.347206 0.422552 1.91152642 :BAN00046: 46 0.347206 0.422552 1.87365232 :BAN00047: 47 0.377061 0.508739 0.11850977 :BAN00048: 48 0.377260 0.523127 0.09631149 :BAN00049: 49 0.468962 0.615133 0.00000000 :BAN00050: 50 0.468962 0.615133 0.00000000 :BAN00051: 51 0.658950 0.741031 0.00000000 :BAN00052: 52 0.675916 0.760187 0.00000000 :BAN00053: 53 0.716552 0.785619 0.00000000 Energy to separate low and high energystates: -0.11220 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89878 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49486 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059509 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4424 6.1884 0.0280 2.1281 4.3144 0.0000 1.3094 1.2559 1.1927 2.4304 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4466 0.0732 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3032 0.1665 0.3793 0.1997 6.1152 0.3305 0.0219 0.2469 :VZZ001: EFG INSIDE SPHERE 1 = 0.876737 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788950 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591710.0137 0.0103 0.5473 1.0444 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0839 -0.3476 0.0107 -0.5226 9.9573 -2.1087 0.0003 -2.3613 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0871 0.1774 1.5810 0.2035 0.0564 0.3124 0.0101 0.3283 :VZZ002: EFG INSIDE SPHERE 2 = -4.387609 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892923 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0359 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1424 0.0056 -0.9328 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0963 0.0965 0.0799 0.1782 0.1359 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.026882 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346744 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1424 5.3196 0.0074 0.0096 0.1440 0.0019 0.1042 :VZZ004: EFG INSIDE SPHERE 4 = 1.325705 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.927751635 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.350594938 = 26.1843758975 sum_i Sigma_oo(i)*n(i)/2= 81.984938941 *n/2= 81.9973138829 :EORB -0.683055146152 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385738161 Ry :2S 001: 2S -59.311238516 Ry :2PP001: 2P* -51.013334110 Ry :2P 001: 2P -50.095921051 Ry :3S 001: 3S -5.979412531 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 619.504 0.000 0.000 -619.504 :1S 002: 1S -860.212076985 Ry :2S 002: 2S -108.345233845 Ry :2PP002: 2P* -96.701685034 Ry :2P 002: 2P -94.014414061 Ry :3S 002: 3S -13.102636567 Ry :3PP002: 3P* -9.191613586 Ry :3P 002: 3P -8.822577141 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.961 0.000 0.000 97.961 :1S 003: 1S -289.310687339 Ry :2S 003: 2S -29.514738113 Ry :2PP003: 2P* -23.843382961 Ry :2P 003: 2P -23.572347368 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777337070 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.976869 0.000000 14883.118181 14889.095050 :RTO002: 2 39.006414 0.000000 34991.542558 35030.548972 :RTO003: 3 61.133643 0.000000 6037.072155 6098.205798 :RTO004: 4 23.386879 0.000000 439.213065 462.599944 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8236776 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0585756 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7880900 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929224 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467445 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8285527 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0582742 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877787 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929187 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467521 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013968 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002873 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000107 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000236 :DIS : CHARGE DISTANCE ( 0.0013968 for atom 1 spin 1) 0.0004296 :BIG check (qbig,qrms,qtot) 0.466D-03 0.504D-03 0.430D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95675 DISTAN 0.0002584 :CHARG: CLM CHARGE TOTAL 4.31734 DISTAN 0.0004783 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.471D+01 :INFO : Number of Memory Steps 8 Skipping 249 :INFO : Reduction 1.0418 Expected 0.0767 Next 0.0746 All 1.0417 :INFO : Bounds 0.557D-01 0.200D+00 0.134D+01 0.557D-01 :DIRM : MEMORY 8/8 RESCALE 4.715 RED 1.042 PRED 0.077 NEXT 0.075 :INFO : DMIXM and Projections 0.557D-01 0.746D-01 :DIRP : |BROYD|= 0.343D-03 |PRATT|= 0.250D-03 ANGLE= 23.9 DEGREES :DIRB : |BROYD|= 0.118D-02 |PRATT|= 0.114D-02 ANGLE= 28.6 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8285462 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0582644 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877883 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929208 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467534 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.909163 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.705 0.000 0.000 174.705 partial forces :FOR003: 3.ATOM 3.372 0.000 0.000 -3.372 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.705 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.372 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.705000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.372000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE733:733. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39255E+00 :EFG001: EFG = 1.02476 *10**21 V / m**2 V20 TOT/SRF= 0.88747 -0.02283 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51238 0.00000 0.00000 -0.51238 0.00000 0.00000 0.00000 -0.51238 0.00000 0.00000 -0.51238 0.00000 0.00000 0.00000 1.02476 0.00000 0.00000 1.02476 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17753E+00 :EFG002: EFG = -4.40144 *10**21 V / m**2 V20 TOT/SRF= -3.81176 -0.01411 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20072 0.00000 0.00000 2.20072 0.00000 0.00000 0.00000 2.20072 0.00000 0.00000 2.20072 0.00000 0.00000 0.00000 -4.40144 0.00000 0.00000 -4.40144 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10539E+00 :EFG003: EFG = -0.04371 *10**21 V / m**2 V20 TOT/SRF= -0.03785 -0.01078 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02185 0.00000 0.00000 0.02185 0.00000 0.00000 0.00000 0.02185 0.00000 0.00000 0.02185 0.00000 0.00000 0.00000 -0.04371 0.00000 0.00000 -0.04371 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51440E+00 :EFG004: EFG = 1.30640 *10**21 V / m**2 V20 TOT/SRF= 1.13138 -0.01519 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65320 0.00000 0.00000 -0.65320 0.00000 0.00000 0.00000 -0.65320 0.00000 0.00000 -0.65320 0.00000 0.00000 0.00000 1.30640 0.00000 0.00000 1.30640 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 794.514 0.000 0.000 794.514 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 101.297 0.000 0.000 -101.297 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4144817E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4144817E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3891622E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3891622E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312453E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312453E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105146E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105146E-01 :DEN : DENSITY INTEGRALS = -7306.500469 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51838 0.20504 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28721 -0.51838 -0.76883 v5,v5c,v5x -0.51980 0.20504 -0.72483 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14897 0.74867 -0.59971 v5,v5c,v5x 0.14897 0.74867 -0.59971 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4930 E(BOTTOM)= -3.530 E(TOP)= -3.456 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4912303 -3.4912303 -3.4848412 -3.4848412 -3.4820926 :EIG00006: -3.4806808 -2.5413425 -2.5385973 -2.1100209 -2.1098572 :EIG00011: -2.1090553 -2.1090548 -2.1086924 -2.1086924 -2.1086141 :EIG00016: -2.1086141 -2.1072256 -2.1072118 -1.3819608 -1.3255757 :EIG00021: -1.1457157 -1.1457157 -1.1417131 -1.1414044 -1.1414044 :EIG00026: -1.1166353 -0.4273390 -0.3424039 -0.0393167 -0.0393167 :EIG00031: -0.0337867 0.0032939 0.0698684 0.0698684 0.1103112 :EIG00036: 0.1567373 0.1954885 0.1954885 0.2381799 0.2826334 :EIG00041: 0.2826334 0.3498595 0.3758779 0.3983969 0.4220649 :EIG00046: 0.4220649 0.4444097 0.4998794 0.6151379 0.6151379 :EIG00051: 0.6699292 0.6775819 0.7192461 0.7198070 0.7794078 :EIG00056: 0.7976465 0.8168364 0.8668885 0.8668885 0.8748516 :EIG00061: 0.8779086 0.8779086 0.9235829 0.9291319 1.0158161 :EIG00066: 1.0246182 1.0246182 1.1679367 1.2417099 1.2549744 :EIG00071: 1.2549744 1.2789560 1.4460200 1.4484188 1.4512892 :EIG00076: 1.4512892 1.4624428 1.4624428 1.5028988 1.5632922 :EIG00081: 1.6046115 1.6794611 1.7254723 1.7284324 1.7284324 :EIG00086: 1.7945897 1.8117911 1.8117911 1.8268760 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181036 0.227067 2.00000000 :BAN00039: 39 0.206151 0.284026 2.00000000 :BAN00040: 40 0.227373 0.284873 2.00000000 :BAN00041: 41 0.262282 0.316729 2.00000000 :BAN00042: 42 0.284304 0.352422 2.00000000 :BAN00043: 43 0.288084 0.387559 2.00000000 :BAN00044: 44 0.291015 0.398404 2.00000000 :BAN00045: 45 0.347210 0.422552 1.91150982 :BAN00046: 46 0.347210 0.422552 1.87366992 :BAN00047: 47 0.377067 0.508741 0.11849160 :BAN00048: 48 0.377265 0.523126 0.09632866 :BAN00049: 49 0.468958 0.615138 0.00000000 :BAN00050: 50 0.468958 0.615138 0.00000000 :BAN00051: 51 0.658958 0.741036 0.00000000 :BAN00052: 52 0.675925 0.760192 0.00000000 :BAN00053: 53 0.716550 0.785624 0.00000000 Energy to separate low and high energystates: -0.11218 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89877 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49486 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059511 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4425 6.1884 0.0280 2.1281 4.3144 0.0000 1.3094 1.2560 1.1928 2.4303 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4466 0.0732 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3032 0.1665 0.3793 0.1997 6.1152 0.3305 0.0219 0.2469 :VZZ001: EFG INSIDE SPHERE 1 = 0.886878 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788952 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1710 1.591710.0137 0.0103 0.5473 1.0444 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0839 -0.3476 0.0107 -0.5226 9.9573 -2.1087 0.0003 -2.3613 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0871 0.1774 1.5810 0.2035 0.0564 0.3124 0.0101 0.3283 :VZZ002: EFG INSIDE SPHERE 2 = -4.387402 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892919 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0359 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1424 0.0056 -0.9328 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0963 0.0965 0.0800 0.1782 0.1359 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.026799 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346733 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1424 5.3196 0.0074 0.0096 0.1440 0.0019 0.1043 :VZZ004: EFG INSIDE SPHERE 4 = 1.325798 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.927522849 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.350594938 = 26.1843758975 sum_i Sigma_oo(i)*n(i)/2= 81.984938941 *n/2= 81.9973138829 :EORB -0.683055146152 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385724612 Ry :2S 001: 2S -59.311220081 Ry :2PP001: 2P* -51.013315993 Ry :2P 001: 2P -50.095902912 Ry :3S 001: 3S -5.979409518 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 619.636 0.000 0.000 -619.636 :1S 002: 1S -860.212084608 Ry :2S 002: 2S -108.345241624 Ry :2PP002: 2P* -96.701692819 Ry :2P 002: 2P -94.014421844 Ry :3S 002: 3S -13.102642095 Ry :3PP002: 3P* -9.191619040 Ry :3P 002: 3P -8.822582525 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.941 0.000 0.000 97.941 :1S 003: 1S -289.310681442 Ry :2S 003: 2S -29.514728028 Ry :2PP003: 2P* -23.843373283 Ry :2P 003: 2P -23.572337667 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777305945 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.976996 0.000000 14883.117683 14889.094679 :RTO002: 2 39.006469 0.000000 34991.542813 35030.549282 :RTO003: 3 61.133614 0.000000 6037.072168 6098.205781 :RTO004: 4 23.386830 0.000000 439.213040 462.599870 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8236993 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0585772 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7880927 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929184 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467332 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8285462 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0582644 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877883 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929208 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467534 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012955 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002763 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000090 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000174 :DIS : CHARGE DISTANCE ( 0.0012955 for atom 1 spin 1) 0.0003995 :BIG check (qbig,qrms,qtot) 0.432D-03 0.468D-03 0.400D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95676 DISTAN 0.0002375 :CHARG: CLM CHARGE TOTAL 4.31734 DISTAN 0.0004407 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.456D+01 :INFO : Number of Memory Steps 8 Skipping 250 :INFO : Reduction 0.9204 Expected 0.0746 Next 0.1959 All 0.9213 :INFO : Bounds 0.604D-01 0.200D+00 0.510D+00 0.604D-01 :DIRM : MEMORY 8/8 RESCALE 4.558 RED 0.920 PRED 0.075 NEXT 0.196 :INFO : DMIXM and Projections 0.604D-01 0.196D+00 :DIRP : |BROYD|= 0.375D-02 |PRATT|= 0.241D-03 ANGLE= 22.4 DEGREES :DIRB : |BROYD|= 0.128D-01 |PRATT|= 0.114D-02 ANGLE= 27.9 DEGREES MSEC1 MIXING SCHEME WITH 0.060 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8283580 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0581511 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7880040 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929278 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467381 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.909163 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.878 0.000 0.000 174.878 partial forces :FOR003: 3.ATOM 3.356 0.000 0.000 -3.356 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.878 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.356 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.878000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.356000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE734:734. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39234E+00 :EFG001: EFG = 0.95731 *10**21 V / m**2 V20 TOT/SRF= 0.82905 -0.02324 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.47865 0.00000 0.00000 -0.47865 0.00000 0.00000 0.00000 -0.47865 0.00000 0.00000 -0.47865 0.00000 0.00000 0.00000 0.95731 0.00000 0.00000 0.95731 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17757E+00 :EFG002: EFG = -4.40675 *10**21 V / m**2 V20 TOT/SRF= -3.81635 -0.01409 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20337 0.00000 0.00000 2.20337 0.00000 0.00000 0.00000 2.20337 0.00000 0.00000 2.20337 0.00000 0.00000 0.00000 -4.40675 0.00000 0.00000 -4.40675 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10546E+00 :EFG003: EFG = -0.04044 *10**21 V / m**2 V20 TOT/SRF= -0.03502 -0.01072 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02022 0.00000 0.00000 0.02022 0.00000 0.00000 0.00000 0.02022 0.00000 0.00000 0.02022 0.00000 0.00000 0.00000 -0.04044 0.00000 0.00000 -0.04044 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51445E+00 :EFG004: EFG = 1.30610 *10**21 V / m**2 V20 TOT/SRF= 1.13112 -0.01523 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65305 0.00000 0.00000 -0.65305 0.00000 0.00000 0.00000 -0.65305 0.00000 0.00000 -0.65305 0.00000 0.00000 0.00000 1.30610 0.00000 0.00000 1.30610 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 796.063 0.000 0.000 796.063 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.357 0.000 0.000 -100.357 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4151537E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4151537E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897851E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897851E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312375E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312375E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105179E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105179E-01 :DEN : DENSITY INTEGRALS = -7306.519067 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51877 0.20507 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28749 -0.51877 -0.76873 v5,v5c,v5x -0.51977 0.20507 -0.72483 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14894 0.74864 -0.59970 v5,v5c,v5x 0.14894 0.74864 -0.59970 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4912495 -3.4912495 -3.4848597 -3.4848597 -3.4817666 :EIG00006: -3.4803543 -2.5412760 -2.5385308 -2.1099226 -2.1097589 :EIG00011: -2.1089571 -2.1089567 -2.1085932 -2.1085932 -2.1085148 :EIG00016: -2.1085148 -2.1071257 -2.1071119 -1.3818830 -1.3254955 :EIG00021: -1.1456484 -1.1456484 -1.1416502 -1.1413368 -1.1413368 :EIG00026: -1.1165711 -0.4273636 -0.3423836 -0.0392418 -0.0392418 :EIG00031: -0.0337199 0.0033753 0.0699473 0.0699473 0.1103224 :EIG00036: 0.1566664 0.1955412 0.1955412 0.2380478 0.2826594 :EIG00041: 0.2826594 0.3500198 0.3760240 0.3983126 0.4221301 :EIG00046: 0.4221301 0.4443076 0.4999075 0.6152344 0.6152344 :EIG00051: 0.6699419 0.6776601 0.7192374 0.7198696 0.7794768 :EIG00056: 0.7977080 0.8169065 0.8669164 0.8669164 0.8749123 :EIG00061: 0.8779621 0.8779621 0.9236313 0.9291488 1.0158655 :EIG00066: 1.0246096 1.0246096 1.1679413 1.2417317 1.2549824 :EIG00071: 1.2549824 1.2790140 1.4460014 1.4484040 1.4512744 :EIG00076: 1.4512744 1.4624852 1.4624852 1.5029231 1.5633046 :EIG00081: 1.6046217 1.6795180 1.7254790 1.7284474 1.7284474 :EIG00086: 1.7946420 1.8117971 1.8117971 1.8269211 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181008 0.227067 2.00000000 :BAN00039: 39 0.206192 0.284107 2.00000000 :BAN00040: 40 0.227368 0.284952 2.00000000 :BAN00041: 41 0.262194 0.316692 2.00000000 :BAN00042: 42 0.284284 0.352572 2.00000000 :BAN00043: 43 0.288143 0.387698 2.00000000 :BAN00044: 44 0.290977 0.398320 2.00000000 :BAN00045: 45 0.347312 0.422616 1.91134118 :BAN00046: 46 0.347312 0.422616 1.87381115 :BAN00047: 47 0.377196 0.508804 0.11831828 :BAN00048: 48 0.377395 0.523167 0.09653394 :BAN00049: 49 0.468988 0.615234 0.00000000 :BAN00050: 50 0.468988 0.615234 0.00000000 :BAN00051: 51 0.659022 0.741095 0.00000000 :BAN00052: 52 0.676002 0.760240 0.00000000 :BAN00053: 53 0.716561 0.785661 0.00000000 Energy to separate low and high energystates: -0.11211 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89881 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49489 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059220 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3936 6.4426 6.1879 0.0280 2.1281 4.3145 0.0000 1.3087 1.2571 1.1933 2.4288 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0904 -0.3911 6.0631 -3.4465 0.0732 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3032 0.1665 0.3794 0.1997 6.1147 0.3305 0.0219 0.2469 :VZZ001: EFG INSIDE SPHERE 1 = 0.991302 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788913 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591610.0138 0.0103 0.5473 1.0444 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0838 -0.3476 0.0107 -0.5223 9.9573 -2.1086 0.0003 -2.3610 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0871 0.1773 1.5809 0.2035 0.0565 0.3124 0.0101 0.3284 :VZZ002: EFG INSIDE SPHERE 2 = -4.387441 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892927 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0359 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5350 5.6114 -1.1423 0.0056 -0.9328 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0964 0.0965 0.0800 0.1782 0.1360 0.0089 0.0652 :VZZ003: EFG INSIDE SPHERE 3 = -0.026017 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346704 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3601 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3412 0.0406 -1.1521 0.0117 -1.2816 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1424 5.3196 0.0075 0.0096 0.1440 0.0019 0.1043 :VZZ004: EFG INSIDE SPHERE 4 = 1.325615 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.921669253 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.350594938 = 26.1843758975 sum_i Sigma_oo(i)*n(i)/2= 81.984938941 *n/2= 81.9973138829 :EORB -0.683055146152 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385423658 Ry :2S 001: 2S -59.310898875 Ry :2PP001: 2P* -51.012993711 Ry :2P 001: 2P -50.095580807 Ry :3S 001: 3S -5.979295628 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 620.064 0.000 0.000 -620.064 :1S 002: 1S -860.211918917 Ry :2S 002: 2S -108.345102293 Ry :2PP002: 2P* -96.701549066 Ry :2P 002: 2P -94.014278661 Ry :3S 002: 3S -13.102539998 Ry :3PP002: 3P* -9.191517009 Ry :3P 002: 3P -8.822481012 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.387 0.000 0.000 97.387 :1S 003: 1S -289.310673151 Ry :2S 003: 2S -29.514678084 Ry :2PP003: 2P* -23.843327474 Ry :2P 003: 2P -23.572291609 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777142925 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.978278 0.000000 14883.112008 14889.090286 :RTO002: 2 39.005168 0.000000 34991.543072 35030.548240 :RTO003: 3 61.133535 0.000000 6037.072343 6098.205878 :RTO004: 4 23.386611 0.000000 439.212860 462.599471 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8244004 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0582865 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7880533 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929272 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467037 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8283580 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0581511 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7880040 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929278 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467381 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001052 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000617 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000249 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000998 :DIS : CHARGE DISTANCE ( 0.0001052 for atom 1 spin 1) 0.0000729 :BIG check (qbig,qrms,qtot) 0.351D-04 0.564D-04 0.729D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95687 DISTAN 0.0000506 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0000438 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.431D+01 :INFO : Number of Memory Steps 8 Skipping 251 :INFO : Reduction 0.1661 Expected 0.1959 Next 0.9380 All 0.1063 :INFO : Bounds 0.121D+00 0.200D+00 0.107D+00 0.107D+00 :DIRM : MEMORY 8/8 RESCALE 4.311 RED 0.166 PRED 0.196 NEXT 0.938 :INFO : DMIXM and Projections 0.107D+00 0.938D+00 :DIRP : |BROYD|= 0.916D-04 |PRATT|= 0.856D-04 ANGLE= 13.7 DEGREES :DIRB : |BROYD|= 0.260D-03 |PRATT|= 0.214D-03 ANGLE= 34.6 DEGREES MSEC1 MIXING SCHEME WITH 0.107 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8283330 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0581611 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7880123 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929269 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467332 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.909091 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.999 0.000 0.000 175.999 partial forces :FOR003: 3.ATOM 2.970 0.000 0.000 -2.970 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.999 partial forces :FCA003: 3.ATOM 0.000 0.000 -2.970 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.999000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -2.970000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE735:735. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39235E+00 :EFG001: EFG = 0.95481 *10**21 V / m**2 V20 TOT/SRF= 0.82689 -0.02323 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.47740 0.00000 0.00000 -0.47740 0.00000 0.00000 0.00000 -0.47740 0.00000 0.00000 -0.47740 0.00000 0.00000 0.00000 0.95481 0.00000 0.00000 0.95481 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17757E+00 :EFG002: EFG = -4.40532 *10**21 V / m**2 V20 TOT/SRF= -3.81512 -0.01408 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20266 0.00000 0.00000 2.20266 0.00000 0.00000 0.00000 2.20266 0.00000 0.00000 2.20266 0.00000 0.00000 0.00000 -4.40532 0.00000 0.00000 -4.40532 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10545E+00 :EFG003: EFG = -0.04035 *10**21 V / m**2 V20 TOT/SRF= -0.03495 -0.01072 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02018 0.00000 0.00000 0.02018 0.00000 0.00000 0.00000 0.02018 0.00000 0.00000 0.02018 0.00000 0.00000 0.00000 -0.04035 0.00000 0.00000 -0.04035 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51444E+00 :EFG004: EFG = 1.30608 *10**21 V / m**2 V20 TOT/SRF= 1.13109 -0.01524 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65304 0.00000 0.00000 -0.65304 0.00000 0.00000 0.00000 -0.65304 0.00000 0.00000 -0.65304 0.00000 0.00000 0.00000 1.30608 0.00000 0.00000 1.30608 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 795.699 0.000 0.000 795.699 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.229 0.000 0.000 -100.229 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4151557E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4151557E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897900E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897900E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312402E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312402E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105184E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105184E-01 :DEN : DENSITY INTEGRALS = -7306.520965 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51875 0.20505 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28748 -0.51875 -0.76873 v5,v5c,v5x -0.51978 0.20505 -0.72483 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14894 0.74864 -0.59970 v5,v5c,v5x 0.14894 0.74864 -0.59970 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4912229 -3.4912229 -3.4848330 -3.4848330 -3.4817371 :EIG00006: -3.4803247 -2.5412836 -2.5385384 -2.1099086 -2.1097449 :EIG00011: -2.1089431 -2.1089426 -2.1085798 -2.1085798 -2.1085014 :EIG00016: -2.1085014 -2.1071127 -2.1070989 -1.3819034 -1.3255178 :EIG00021: -1.1456559 -1.1456559 -1.1416579 -1.1413442 -1.1413442 :EIG00026: -1.1165803 -0.4273536 -0.3423757 -0.0392621 -0.0392621 :EIG00031: -0.0337363 0.0033551 0.0699254 0.0699254 0.1103316 :EIG00036: 0.1566787 0.1955588 0.1955588 0.2380699 0.2826747 :EIG00041: 0.2826747 0.3500421 0.3760407 0.3983367 0.4221488 :EIG00046: 0.4221488 0.4443324 0.4999093 0.6152462 0.6152462 :EIG00051: 0.6699438 0.6776591 0.7192480 0.7198661 0.7794693 :EIG00056: 0.7977025 0.8168996 0.8669124 0.8669124 0.8749082 :EIG00061: 0.8779573 0.8779573 0.9236275 0.9291569 1.0158665 :EIG00066: 1.0246119 1.0246119 1.1679421 1.2417350 1.2549839 :EIG00071: 1.2549839 1.2790083 1.4460109 1.4484103 1.4512797 :EIG00076: 1.4512797 1.4624826 1.4624826 1.5029229 1.5633094 :EIG00081: 1.6046192 1.6795161 1.7254809 1.7284484 1.7284484 :EIG00086: 1.7946311 1.8117996 1.8117996 1.8269253 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181019 0.227077 2.00000000 :BAN00039: 39 0.206209 0.284124 2.00000000 :BAN00040: 40 0.227386 0.284965 2.00000000 :BAN00041: 41 0.262216 0.316715 2.00000000 :BAN00042: 42 0.284304 0.352596 2.00000000 :BAN00043: 43 0.288165 0.387713 2.00000000 :BAN00044: 44 0.290984 0.398344 2.00000000 :BAN00045: 45 0.347334 0.422635 1.91134046 :BAN00046: 46 0.347334 0.422635 1.87379195 :BAN00047: 47 0.377221 0.508816 0.11831954 :BAN00048: 48 0.377420 0.523179 0.09654805 :BAN00049: 49 0.469011 0.615246 0.00000000 :BAN00050: 50 0.469011 0.615246 0.00000000 :BAN00051: 51 0.659018 0.741097 0.00000000 :BAN00052: 52 0.676000 0.760238 0.00000000 :BAN00053: 53 0.716566 0.785659 0.00000000 Energy to separate low and high energystates: -0.11213 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89883 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49497 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059434 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3936 6.4424 6.1882 0.0280 2.1281 4.3143 0.0000 1.3108 1.2580 1.1936 2.4258 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0904 -0.3910 6.0631 -3.4465 0.0732 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3032 0.1665 0.3793 0.1998 6.1150 0.3305 0.0219 0.2470 :VZZ001: EFG INSIDE SPHERE 1 = 1.011475 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788760 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591510.0138 0.0103 0.5472 1.0443 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0838 -0.3476 0.0107 -0.5223 9.9573 -2.1086 0.0003 -2.3610 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0871 0.1772 1.5808 0.2035 0.0565 0.3124 0.0101 0.3284 :VZZ002: EFG INSIDE SPHERE 2 = -4.385950 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892903 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5350 5.6114 -1.1424 0.0056 -0.9328 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0799 0.1782 0.1359 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.027759 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346719 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3412 0.0406 -1.1521 0.0117 -1.2816 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1426 5.3196 0.0075 0.0096 0.1440 0.0019 0.1043 :VZZ004: EFG INSIDE SPHERE 4 = 1.326065 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.921989589 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3396379364 = 26.1823370717 sum_i Sigma_oo(i)*n(i)/2= 81.9720803082 *n/2= 81.910954983 :EORB -0.67197127056 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385368998 Ry :2S 001: 2S -59.310854948 Ry :2PP001: 2P* -51.012948264 Ry :2P 001: 2P -50.095535497 Ry :3S 001: 3S -5.979267353 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 619.860 0.000 0.000 -619.860 :1S 002: 1S -860.211902083 Ry :2S 002: 2S -108.345086286 Ry :2PP002: 2P* -96.701532946 Ry :2P 002: 2P -94.014262557 Ry :3S 002: 3S -13.102525943 Ry :3PP002: 3P* -9.191503030 Ry :3P 002: 3P -8.822467094 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.300 0.000 0.000 97.300 :1S 003: 1S -289.310674703 Ry :2S 003: 2S -29.514684139 Ry :2PP003: 2P* -23.843333079 Ry :2P 003: 2P -23.572297241 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777183617 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.978431 0.000000 14883.111709 14889.090141 :RTO002: 2 39.002337 0.000000 34991.542896 35030.545232 :RTO003: 3 61.133371 0.000000 6037.072317 6098.205688 :RTO004: 4 23.386692 0.000000 439.212890 462.599582 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8242991 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0585003 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878999 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929025 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467185 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8283330 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0581611 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7880123 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929269 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467332 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002846 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001134 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000322 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000705 :DIS : CHARGE DISTANCE ( 0.0002846 for atom 1 spin 1) 0.0001252 :BIG check (qbig,qrms,qtot) 0.949D-04 0.112D-03 0.125D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95685 DISTAN 0.0001460 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0002183 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.427D+01 :INFO : Number of Memory Steps 8 Skipping 252 :INFO : Reduction 4.0716 Expected 0.9380 Next 0.1919 All 4.7126 :INFO : Bounds 0.533D-01 0.200D+00 0.521D+00 0.533D-01 :DIRM : MEMORY 8/8 RESCALE 4.273 RED 4.072 PRED 0.938 NEXT 0.192 :INFO : DMIXM and Projections 0.533D-01 0.192D+00 :DIRP : |BROYD|= 0.154D-03 |PRATT|= 0.123D-03 ANGLE= 119.3 DEGREES :DIRB : |BROYD|= 0.457D-03 |PRATT|= 0.503D-03 ANGLE= 144.4 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8283343 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0581497 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7880209 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929276 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467346 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.898887 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.839 0.000 0.000 175.839 partial forces :FOR003: 3.ATOM 2.929 0.000 0.000 -2.929 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.839 partial forces :FCA003: 3.ATOM 0.000 0.000 -2.929 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.839000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -2.929000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE736:736. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39234E+00 :EFG001: EFG = 0.95426 *10**21 V / m**2 V20 TOT/SRF= 0.82642 -0.02325 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.47713 0.00000 0.00000 -0.47713 0.00000 0.00000 0.00000 -0.47713 0.00000 0.00000 -0.47713 0.00000 0.00000 0.00000 0.95426 0.00000 0.00000 0.95426 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17757E+00 :EFG002: EFG = -4.40517 *10**21 V / m**2 V20 TOT/SRF= -3.81499 -0.01408 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20259 0.00000 0.00000 2.20259 0.00000 0.00000 0.00000 2.20259 0.00000 0.00000 2.20259 0.00000 0.00000 0.00000 -4.40517 0.00000 0.00000 -4.40517 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10546E+00 :EFG003: EFG = -0.04033 *10**21 V / m**2 V20 TOT/SRF= -0.03493 -0.01072 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02017 0.00000 0.00000 0.02017 0.00000 0.00000 0.00000 0.02017 0.00000 0.00000 0.02017 0.00000 0.00000 0.00000 -0.04033 0.00000 0.00000 -0.04033 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51444E+00 :EFG004: EFG = 1.30610 *10**21 V / m**2 V20 TOT/SRF= 1.13111 -0.01524 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65305 0.00000 0.00000 -0.65305 0.00000 0.00000 0.00000 -0.65305 0.00000 0.00000 -0.65305 0.00000 0.00000 0.00000 1.30610 0.00000 0.00000 1.30610 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 795.891 0.000 0.000 795.891 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.231 0.000 0.000 -100.231 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4151841E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4151841E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898144E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898144E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312365E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312365E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105189E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105189E-01 :DEN : DENSITY INTEGRALS = -7306.520880 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51877 0.20506 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28749 -0.51877 -0.76873 v5,v5c,v5x -0.51977 0.20506 -0.72483 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14893 0.74864 -0.59970 v5,v5c,v5x 0.14893 0.74864 -0.59970 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4912376 -3.4912376 -3.4848478 -3.4848478 -3.4817466 :EIG00006: -3.4803342 -2.5412788 -2.5385336 -2.1099063 -2.1097426 :EIG00011: -2.1089408 -2.1089403 -2.1085773 -2.1085773 -2.1084990 :EIG00016: -2.1084990 -2.1071101 -2.1070963 -1.3818928 -1.3255064 :EIG00021: -1.1456510 -1.1456510 -1.1416531 -1.1413394 -1.1413394 :EIG00026: -1.1165749 -0.4273580 -0.3423774 -0.0392517 -0.0392517 :EIG00031: -0.0337277 0.0033657 0.0699366 0.0699366 0.1103272 :EIG00036: 0.1566703 0.1955505 0.1955505 0.2380546 0.2826676 :EIG00041: 0.2826676 0.3500327 0.3760345 0.3983215 0.4221400 :EIG00046: 0.4221400 0.4443165 0.4999093 0.6152430 0.6152430 :EIG00051: 0.6699434 0.6776612 0.7192425 0.7198692 0.7794744 :EIG00056: 0.7977064 0.8169044 0.8669145 0.8669145 0.8749118 :EIG00061: 0.8779607 0.8779607 0.9236301 0.9291522 1.0158667 :EIG00066: 1.0246107 1.0246107 1.1679416 1.2417345 1.2549833 :EIG00071: 1.2549833 1.2790123 1.4460061 1.4484074 1.4512759 :EIG00076: 1.4512759 1.4624849 1.4624849 1.5029233 1.5633072 :EIG00081: 1.6046201 1.6795183 1.7254798 1.7284480 1.7284480 :EIG00086: 1.7946370 1.8117988 1.8117988 1.8269239 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181013 0.227072 2.00000000 :BAN00039: 39 0.206201 0.284116 2.00000000 :BAN00040: 40 0.227376 0.284960 2.00000000 :BAN00041: 41 0.262202 0.316701 2.00000000 :BAN00042: 42 0.284292 0.352586 2.00000000 :BAN00043: 43 0.288154 0.387708 2.00000000 :BAN00044: 44 0.290980 0.398329 2.00000000 :BAN00045: 45 0.347324 0.422626 1.91133705 :BAN00046: 46 0.347324 0.422626 1.87380573 :BAN00047: 47 0.377210 0.508811 0.11831376 :BAN00048: 48 0.377409 0.523174 0.09654346 :BAN00049: 49 0.468999 0.615243 0.00000000 :BAN00050: 50 0.468999 0.615243 0.00000000 :BAN00051: 51 0.659022 0.741097 0.00000000 :BAN00052: 52 0.676003 0.760240 0.00000000 :BAN00053: 53 0.716564 0.785661 0.00000000 Energy to separate low and high energystates: -0.11212 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89882 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49496 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059519 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3936 6.4424 6.1883 0.0280 2.1281 4.3143 0.0000 1.3108 1.2580 1.1937 2.4259 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0904 -0.3911 6.0631 -3.4465 0.0732 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3032 0.1665 0.3793 0.1998 6.1151 0.3305 0.0219 0.2470 :VZZ001: EFG INSIDE SPHERE 1 = 1.012853 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788733 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591510.0138 0.0103 0.5472 1.0443 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0838 -0.3476 0.0107 -0.5223 9.9573 -2.1086 0.0003 -2.3610 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0871 0.1772 1.5808 0.2035 0.0565 0.3124 0.0101 0.3284 :VZZ002: EFG INSIDE SPHERE 2 = -4.385399 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892896 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5350 5.6114 -1.1423 0.0056 -0.9328 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0799 0.1782 0.1359 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.027707 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346708 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3412 0.0406 -1.1521 0.0117 -1.2816 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1426 5.3196 0.0075 0.0096 0.1440 0.0019 0.1043 :VZZ004: EFG INSIDE SPHERE 4 = 1.326187 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.922072492 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3396379364 = 26.1823370717 sum_i Sigma_oo(i)*n(i)/2= 81.9720803082 *n/2= 81.910954983 :EORB -0.67197127056 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385385232 Ry :2S 001: 2S -59.310867560 Ry :2PP001: 2P* -51.012961287 Ry :2P 001: 2P -50.095548485 Ry :3S 001: 3S -5.979280188 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 619.953 0.000 0.000 -619.953 :1S 002: 1S -860.211894577 Ry :2S 002: 2S -108.345080511 Ry :2PP002: 2P* -96.701526853 Ry :2P 002: 2P -94.014256506 Ry :3S 002: 3S -13.102523367 Ry :3PP002: 3P* -9.191500456 Ry :3P 002: 3P -8.822464567 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.302 0.000 0.000 97.302 :1S 003: 1S -289.310674672 Ry :2S 003: 2S -29.514680776 Ry :2PP003: 2P* -23.843330054 Ry :2P 003: 2P -23.572294196 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777162346 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.978508 0.000000 14883.111855 14889.090364 :RTO002: 2 39.002295 0.000000 34991.542752 35030.545047 :RTO003: 3 61.133357 0.000000 6037.072351 6098.205709 :RTO004: 4 23.386652 0.000000 439.212873 462.599525 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8242152 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0585854 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878737 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928962 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467080 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8283343 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0581497 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7880209 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929276 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467346 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003351 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001468 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000385 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000872 :DIS : CHARGE DISTANCE ( 0.0003351 for atom 1 spin 1) 0.0001519 :BIG check (qbig,qrms,qtot) 0.112D-03 0.134D-03 0.152D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95682 DISTAN 0.0001528 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0002297 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.423D+01 :INFO : Number of Memory Steps 8 Skipping 253 :INFO : Reduction 1.0495 Expected 0.1919 Next 0.1444 All 1.0521 :INFO : Bounds 0.507D-01 0.200D+00 0.692D+00 0.507D-01 :DIRM : MEMORY 8/8 RESCALE 4.232 RED 1.049 PRED 0.192 NEXT 0.144 :INFO : DMIXM and Projections 0.507D-01 0.144D+00 :DIRP : |BROYD|= 0.313D-03 |PRATT|= 0.121D-03 ANGLE= 59.9 DEGREES :DIRB : |BROYD|= 0.926D-03 |PRATT|= 0.503D-03 ANGLE= 31.7 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8283410 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0581672 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7880012 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929269 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467342 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.898905 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.938 0.000 0.000 175.938 partial forces :FOR003: 3.ATOM 2.929 0.000 0.000 -2.929 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.938 partial forces :FCA003: 3.ATOM 0.000 0.000 -2.929 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.938000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -2.929000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE737:737. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39236E+00 :EFG001: EFG = 0.95698 *10**21 V / m**2 V20 TOT/SRF= 0.82877 -0.02322 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.47849 0.00000 0.00000 -0.47849 0.00000 0.00000 0.00000 -0.47849 0.00000 0.00000 -0.47849 0.00000 0.00000 0.00000 0.95698 0.00000 0.00000 0.95698 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17757E+00 :EFG002: EFG = -4.40670 *10**21 V / m**2 V20 TOT/SRF= -3.81632 -0.01408 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20335 0.00000 0.00000 2.20335 0.00000 0.00000 0.00000 2.20335 0.00000 0.00000 2.20335 0.00000 0.00000 0.00000 -4.40670 0.00000 0.00000 -4.40670 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10545E+00 :EFG003: EFG = -0.04036 *10**21 V / m**2 V20 TOT/SRF= -0.03495 -0.01072 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02018 0.00000 0.00000 0.02018 0.00000 0.00000 0.00000 0.02018 0.00000 0.00000 0.02018 0.00000 0.00000 0.00000 -0.04036 0.00000 0.00000 -0.04036 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51444E+00 :EFG004: EFG = 1.30605 *10**21 V / m**2 V20 TOT/SRF= 1.13107 -0.01523 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65302 0.00000 0.00000 -0.65302 0.00000 0.00000 0.00000 -0.65302 0.00000 0.00000 -0.65302 0.00000 0.00000 0.00000 1.30605 0.00000 0.00000 1.30605 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 795.607 0.000 0.000 795.607 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.423 0.000 0.000 -100.423 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4151227E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4151227E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897565E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897565E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312446E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312446E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105176E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105176E-01 :DEN : DENSITY INTEGRALS = -7306.519692 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51874 0.20505 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28747 -0.51874 -0.76873 v5,v5c,v5x -0.51978 0.20505 -0.72483 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14894 0.74864 -0.59970 v5,v5c,v5x 0.14894 0.74864 -0.59970 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4912263 -3.4912263 -3.4848365 -3.4848365 -3.4817459 :EIG00006: -3.4803335 -2.5412837 -2.5385385 -2.1099183 -2.1097546 :EIG00011: -2.1089528 -2.1089524 -2.1085894 -2.1085894 -2.1085110 :EIG00016: -2.1085110 -2.1071222 -2.1071084 -1.3819031 -1.3255174 :EIG00021: -1.1456560 -1.1456560 -1.1416581 -1.1413443 -1.1413443 :EIG00026: -1.1165804 -0.4273539 -0.3423779 -0.0392616 -0.0392616 :EIG00031: -0.0337362 0.0033551 0.0699258 0.0699258 0.1103308 :EIG00036: 0.1566795 0.1955568 0.1955568 0.2380708 0.2826731 :EIG00041: 0.2826731 0.3500381 0.3760367 0.3983358 0.4221462 :EIG00046: 0.4221462 0.4443315 0.4999079 0.6152421 0.6152421 :EIG00051: 0.6699432 0.6776572 0.7192466 0.7198645 0.7794689 :EIG00056: 0.7977015 0.8168989 0.8669126 0.8669126 0.8749066 :EIG00061: 0.8779568 0.8779568 0.9236276 0.9291575 1.0158664 :EIG00066: 1.0246117 1.0246117 1.1679418 1.2417333 1.2549839 :EIG00071: 1.2549839 1.2790081 1.4460100 1.4484101 1.4512805 :EIG00076: 1.4512805 1.4624818 1.4624818 1.5029224 1.5633095 :EIG00081: 1.6046204 1.6795147 1.7254807 1.7284481 1.7284481 :EIG00086: 1.7946318 1.8117992 1.8117992 1.8269240 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181019 0.227076 2.00000000 :BAN00039: 39 0.206207 0.284121 2.00000000 :BAN00040: 40 0.227385 0.284962 2.00000000 :BAN00041: 41 0.262217 0.316714 2.00000000 :BAN00042: 42 0.284303 0.352592 2.00000000 :BAN00043: 43 0.288163 0.387709 2.00000000 :BAN00044: 44 0.290984 0.398343 2.00000000 :BAN00045: 45 0.347331 0.422632 1.91134225 :BAN00046: 46 0.347331 0.422632 1.87378996 :BAN00047: 47 0.377217 0.508813 0.11832395 :BAN00048: 48 0.377416 0.523177 0.09654384 :BAN00049: 49 0.469008 0.615242 0.00000000 :BAN00050: 50 0.469008 0.615242 0.00000000 :BAN00051: 51 0.659016 0.741096 0.00000000 :BAN00052: 52 0.675998 0.760237 0.00000000 :BAN00053: 53 0.716565 0.785659 0.00000000 Energy to separate low and high energystates: -0.11213 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89883 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49497 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059446 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3936 6.4424 6.1883 0.0280 2.1281 4.3143 0.0000 1.3108 1.2580 1.1936 2.4259 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0904 -0.3910 6.0631 -3.4465 0.0732 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3032 0.1665 0.3793 0.1998 6.1150 0.3305 0.0219 0.2470 :VZZ001: EFG INSIDE SPHERE 1 = 1.009769 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788765 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591510.0138 0.0103 0.5472 1.0443 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0838 -0.3476 0.0107 -0.5223 9.9573 -2.1086 0.0003 -2.3610 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0871 0.1772 1.5808 0.2035 0.0565 0.3124 0.0101 0.3284 :VZZ002: EFG INSIDE SPHERE 2 = -4.385933 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892901 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5350 5.6114 -1.1424 0.0056 -0.9328 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0799 0.1782 0.1359 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.027806 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346718 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3412 0.0406 -1.1521 0.0117 -1.2816 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1426 5.3196 0.0075 0.0096 0.1440 0.0019 0.1043 :VZZ004: EFG INSIDE SPHERE 4 = 1.326117 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.922283974 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3396379364 = 26.1823370717 sum_i Sigma_oo(i)*n(i)/2= 81.9720803082 *n/2= 81.910954983 :EORB -0.67197127056 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385396511 Ry :2S 001: 2S -59.310876546 Ry :2PP001: 2P* -51.012970835 Ry :2P 001: 2P -50.095557977 Ry :3S 001: 3S -5.979273334 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 619.821 0.000 0.000 -619.821 :1S 002: 1S -860.211922563 Ry :2S 002: 2S -108.345103413 Ry :2PP002: 2P* -96.701550690 Ry :2P 002: 2P -94.014280221 Ry :3S 002: 3S -13.102536017 Ry :3PP002: 3P* -9.191513064 Ry :3P 002: 3P -8.822477008 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.431 0.000 0.000 97.431 :1S 003: 1S -289.310670722 Ry :2S 003: 2S -29.514682648 Ry :2PP003: 2P* -23.843331330 Ry :2P 003: 2P -23.572295507 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777186645 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.978373 0.000000 14883.111742 14889.090115 :RTO002: 2 39.002450 0.000000 34991.543280 35030.545731 :RTO003: 3 61.133361 0.000000 6037.072274 6098.205635 :RTO004: 4 23.386699 0.000000 439.212897 462.599597 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8242683 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0585118 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879057 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929011 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467182 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8283410 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0581672 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7880012 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929269 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467342 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002626 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000973 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000300 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000660 :DIS : CHARGE DISTANCE ( 0.0002626 for atom 1 spin 1) 0.0001140 :BIG check (qbig,qrms,qtot) 0.875D-04 0.102D-03 0.114D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95691 DISTAN 0.0001414 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0002074 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.418D+01 :INFO : Number of Memory Steps 8 Skipping 254 :INFO : Reduction 0.9141 Expected 0.1444 Next 0.1168 All 0.9040 :INFO : Bounds 0.560D-01 0.200D+00 0.856D+00 0.560D-01 :DIRM : MEMORY 8/8 RESCALE 4.181 RED 0.914 PRED 0.144 NEXT 0.117 :INFO : DMIXM and Projections 0.560D-01 0.117D+00 :DIRP : |BROYD|= 0.254D-03 |PRATT|= 0.122D-03 ANGLE= 65.7 DEGREES :DIRB : |BROYD|= 0.815D-03 |PRATT|= 0.502D-03 ANGLE= 31.4 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8283339 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0581736 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879989 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929273 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467333 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.898890 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.786 0.000 0.000 175.786 partial forces :FOR003: 3.ATOM 2.992 0.000 0.000 -2.992 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.786 partial forces :FCA003: 3.ATOM 0.000 0.000 -2.992 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.786000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -2.992000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE738:738. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39237E+00 :EFG001: EFG = 0.95441 *10**21 V / m**2 V20 TOT/SRF= 0.82654 -0.02323 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.47720 0.00000 0.00000 -0.47720 0.00000 0.00000 0.00000 -0.47720 0.00000 0.00000 -0.47720 0.00000 0.00000 0.00000 0.95441 0.00000 0.00000 0.95441 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17757E+00 :EFG002: EFG = -4.40784 *10**21 V / m**2 V20 TOT/SRF= -3.81731 -0.01407 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20392 0.00000 0.00000 2.20392 0.00000 0.00000 0.00000 2.20392 0.00000 0.00000 2.20392 0.00000 0.00000 0.00000 -4.40784 0.00000 0.00000 -4.40784 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10545E+00 :EFG003: EFG = -0.04022 *10**21 V / m**2 V20 TOT/SRF= -0.03483 -0.01072 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02011 0.00000 0.00000 0.02011 0.00000 0.00000 0.00000 0.02011 0.00000 0.00000 0.02011 0.00000 0.00000 0.00000 -0.04022 0.00000 0.00000 -0.04022 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51444E+00 :EFG004: EFG = 1.30595 *10**21 V / m**2 V20 TOT/SRF= 1.13099 -0.01523 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65298 0.00000 0.00000 -0.65298 0.00000 0.00000 0.00000 -0.65298 0.00000 0.00000 -0.65298 0.00000 0.00000 0.00000 1.30595 0.00000 0.00000 1.30595 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 795.418 0.000 0.000 795.418 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.569 0.000 0.000 -100.569 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4150895E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4150895E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897205E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897205E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312541E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312541E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105168E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105168E-01 :DEN : DENSITY INTEGRALS = -7306.519259 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51873 0.20505 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28747 -0.51873 -0.76874 v5,v5c,v5x -0.51978 0.20505 -0.72484 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14894 0.74864 -0.59970 v5,v5c,v5x 0.14894 0.74864 -0.59970 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4912299 -3.4912299 -3.4848402 -3.4848402 -3.4817383 :EIG00006: -3.4803259 -2.5412826 -2.5385374 -2.1099203 -2.1097566 :EIG00011: -2.1089548 -2.1089544 -2.1085917 -2.1085917 -2.1085133 :EIG00016: -2.1085133 -2.1071246 -2.1071108 -1.3819093 -1.3255246 :EIG00021: -1.1456546 -1.1456546 -1.1416579 -1.1413430 -1.1413430 :EIG00026: -1.1165809 -0.4273528 -0.3423775 -0.0392674 -0.0392674 :EIG00031: -0.0337414 0.0033488 0.0699189 0.0699189 0.1103315 :EIG00036: 0.1566778 0.1955593 0.1955593 0.2380684 0.2826751 :EIG00041: 0.2826751 0.3500440 0.3760406 0.3983324 0.4221481 :EIG00046: 0.4221481 0.4443276 0.4999064 0.6152426 0.6152426 :EIG00051: 0.6699427 0.6776572 0.7192448 0.7198635 0.7794696 :EIG00056: 0.7977011 0.8168997 0.8669126 0.8669126 0.8749055 :EIG00061: 0.8779570 0.8779570 0.9236283 0.9291611 1.0158689 :EIG00066: 1.0246109 1.0246109 1.1679401 1.2417319 1.2549847 :EIG00071: 1.2549847 1.2790089 1.4460099 1.4484111 1.4512813 :EIG00076: 1.4512813 1.4624810 1.4624810 1.5029220 1.5633104 :EIG00081: 1.6046207 1.6795138 1.7254797 1.7284482 1.7284482 :EIG00086: 1.7946316 1.8117993 1.8117993 1.8269249 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181021 0.227076 2.00000000 :BAN00039: 39 0.206209 0.284122 2.00000000 :BAN00040: 40 0.227386 0.284962 2.00000000 :BAN00041: 41 0.262215 0.316713 2.00000000 :BAN00042: 42 0.284304 0.352597 2.00000000 :BAN00043: 43 0.288166 0.387713 2.00000000 :BAN00044: 44 0.290984 0.398340 2.00000000 :BAN00045: 45 0.347334 0.422634 1.91133503 :BAN00046: 46 0.347334 0.422634 1.87379156 :BAN00047: 47 0.377220 0.508814 0.11832285 :BAN00048: 48 0.377419 0.523177 0.09655056 :BAN00049: 49 0.469009 0.615243 0.00000000 :BAN00050: 50 0.469009 0.615243 0.00000000 :BAN00051: 51 0.659016 0.741095 0.00000000 :BAN00052: 52 0.675998 0.760237 0.00000000 :BAN00053: 53 0.716565 0.785659 0.00000000 Energy to separate low and high energystates: -0.11213 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89883 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49497 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059433 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3936 6.4424 6.1883 0.0280 2.1281 4.3143 0.0000 1.3108 1.2580 1.1937 2.4258 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0904 -0.3910 6.0631 -3.4465 0.0732 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3032 0.1665 0.3793 0.1998 6.1150 0.3305 0.0219 0.2470 :VZZ001: EFG INSIDE SPHERE 1 = 1.013060 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788769 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591510.0138 0.0103 0.5472 1.0443 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0838 -0.3476 0.0107 -0.5223 9.9573 -2.1086 0.0003 -2.3610 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0871 0.1772 1.5808 0.2035 0.0565 0.3124 0.0101 0.3284 :VZZ002: EFG INSIDE SPHERE 2 = -4.386157 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892899 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5350 5.6114 -1.1424 0.0056 -0.9328 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0799 0.1782 0.1359 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.027839 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346729 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3412 0.0406 -1.1520 0.0117 -1.2816 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1426 5.3196 0.0075 0.0096 0.1440 0.0019 0.1043 :VZZ004: EFG INSIDE SPHERE 4 = 1.326086 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.922384272 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3396379364 = 26.1823370717 sum_i Sigma_oo(i)*n(i)/2= 81.9720803082 *n/2= 81.910954983 :EORB -0.67197127056 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385401387 Ry :2S 001: 2S -59.310883006 Ry :2PP001: 2P* -51.012977233 Ry :2P 001: 2P -50.095564377 Ry :3S 001: 3S -5.979273637 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 619.729 0.000 0.000 -619.729 :1S 002: 1S -860.211935433 Ry :2S 002: 2S -108.345112914 Ry :2PP002: 2P* -96.701560862 Ry :2P 002: 2P -94.014290306 Ry :3S 002: 3S -13.102538239 Ry :3PP002: 3P* -9.191515311 Ry :3P 002: 3P -8.822479160 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.522 0.000 0.000 97.522 :1S 003: 1S -289.310658125 Ry :2S 003: 2S -29.514677612 Ry :2PP003: 2P* -23.843325521 Ry :2P 003: 2P -23.572289744 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777211615 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.978335 0.000000 14883.111411 14889.089746 :RTO002: 2 39.002476 0.000000 34991.543675 35030.546151 :RTO003: 3 61.133337 0.000000 6037.072183 6098.205520 :RTO004: 4 23.386758 0.000000 439.212930 462.599688 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8242699 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0584988 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879092 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928993 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467286 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8283339 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0581736 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879989 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929273 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467333 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002438 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000882 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000269 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000370 :DIS : CHARGE DISTANCE ( 0.0002438 for atom 1 spin 1) 0.0000990 :BIG check (qbig,qrms,qtot) 0.813D-04 0.931D-04 0.990D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95698 DISTAN 0.0001347 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0001911 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.412D+01 :INFO : Number of Memory Steps 8 Skipping 255 :INFO : Reduction 0.9372 Expected 0.1168 Next 0.1120 All 0.9234 :INFO : Bounds 0.607D-01 0.200D+00 0.893D+00 0.607D-01 :DIRM : MEMORY 8/8 RESCALE 4.122 RED 0.937 PRED 0.117 NEXT 0.112 :INFO : DMIXM and Projections 0.607D-01 0.112D+00 :DIRP : |BROYD|= 0.134D-03 |PRATT|= 0.124D-03 ANGLE= 51.7 DEGREES :DIRB : |BROYD|= 0.491D-03 |PRATT|= 0.502D-03 ANGLE= 31.6 DEGREES MSEC1 MIXING SCHEME WITH 0.061 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8283216 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0581749 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7880036 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929274 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467332 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.898887 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.689 0.000 0.000 175.689 partial forces :FOR003: 3.ATOM 3.047 0.000 0.000 -3.047 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.689 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.047 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.689000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.047000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE739:739. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39237E+00 :EFG001: EFG = 0.95155 *10**21 V / m**2 V20 TOT/SRF= 0.82407 -0.02323 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.47578 0.00000 0.00000 -0.47578 0.00000 0.00000 0.00000 -0.47578 0.00000 0.00000 -0.47578 0.00000 0.00000 0.00000 0.95155 0.00000 0.00000 0.95155 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17757E+00 :EFG002: EFG = -4.40687 *10**21 V / m**2 V20 TOT/SRF= -3.81646 -0.01406 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20343 0.00000 0.00000 2.20343 0.00000 0.00000 0.00000 2.20343 0.00000 0.00000 2.20343 0.00000 0.00000 0.00000 -4.40687 0.00000 0.00000 -4.40687 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10545E+00 :EFG003: EFG = -0.04020 *10**21 V / m**2 V20 TOT/SRF= -0.03481 -0.01071 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02010 0.00000 0.00000 0.02010 0.00000 0.00000 0.00000 0.02010 0.00000 0.00000 0.02010 0.00000 0.00000 0.00000 -0.04020 0.00000 0.00000 -0.04020 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51444E+00 :EFG004: EFG = 1.30590 *10**21 V / m**2 V20 TOT/SRF= 1.13094 -0.01523 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65295 0.00000 0.00000 -0.65295 0.00000 0.00000 0.00000 -0.65295 0.00000 0.00000 -0.65295 0.00000 0.00000 0.00000 1.30590 0.00000 0.00000 1.30590 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 795.358 0.000 0.000 795.358 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.487 0.000 0.000 -100.487 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4150832E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4150832E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897122E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897122E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312576E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312576E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105171E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105171E-01 :DEN : DENSITY INTEGRALS = -7306.519742 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51873 0.20505 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28747 -0.51873 -0.76874 v5,v5c,v5x -0.51978 0.20505 -0.72484 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14894 0.74864 -0.59970 v5,v5c,v5x 0.14894 0.74864 -0.59970 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4912309 -3.4912309 -3.4848411 -3.4848411 -3.4817334 :EIG00006: -3.4803210 -2.5412824 -2.5385372 -2.1099147 -2.1097510 :EIG00011: -2.1089493 -2.1089488 -2.1085867 -2.1085867 -2.1085083 :EIG00016: -2.1085083 -2.1071198 -2.1071060 -1.3819139 -1.3255299 :EIG00021: -1.1456542 -1.1456542 -1.1416582 -1.1413425 -1.1413425 :EIG00026: -1.1165818 -0.4273522 -0.3423764 -0.0392719 -0.0392719 :EIG00031: -0.0337452 0.0033442 0.0699137 0.0699137 0.1103316 :EIG00036: 0.1566760 0.1955604 0.1955604 0.2380664 0.2826761 :EIG00041: 0.2826761 0.3500471 0.3760430 0.3983304 0.4221489 :EIG00046: 0.4221489 0.4443259 0.4999056 0.6152440 0.6152440 :EIG00051: 0.6699423 0.6776575 0.7192439 0.7198632 0.7794699 :EIG00056: 0.7977007 0.8169001 0.8669119 0.8669119 0.8749051 :EIG00061: 0.8779569 0.8779569 0.9236280 0.9291620 1.0158698 :EIG00066: 1.0246103 1.0246103 1.1679386 1.2417313 1.2549849 :EIG00071: 1.2549849 1.2790090 1.4460100 1.4484115 1.4512805 :EIG00076: 1.4512805 1.4624805 1.4624805 1.5029215 1.5633101 :EIG00081: 1.6046195 1.6795130 1.7254783 1.7284478 1.7284478 :EIG00086: 1.7946306 1.8117993 1.8117993 1.8269253 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181021 0.227077 2.00000000 :BAN00039: 39 0.206210 0.284123 2.00000000 :BAN00040: 40 0.227386 0.284963 2.00000000 :BAN00041: 41 0.262213 0.316712 2.00000000 :BAN00042: 42 0.284304 0.352600 2.00000000 :BAN00043: 43 0.288167 0.387715 2.00000000 :BAN00044: 44 0.290983 0.398338 2.00000000 :BAN00045: 45 0.347336 0.422635 1.91133173 :BAN00046: 46 0.347336 0.422635 1.87379317 :BAN00047: 47 0.377221 0.508814 0.11832105 :BAN00048: 48 0.377420 0.523177 0.09655406 :BAN00049: 49 0.469010 0.615244 0.00000000 :BAN00050: 50 0.469010 0.615244 0.00000000 :BAN00051: 51 0.659016 0.741095 0.00000000 :BAN00052: 52 0.675999 0.760237 0.00000000 :BAN00053: 53 0.716565 0.785658 0.00000000 Energy to separate low and high energystates: -0.11214 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89883 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49497 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059429 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3936 6.4424 6.1883 0.0280 2.1281 4.3143 0.0000 1.3108 1.2580 1.1937 2.4258 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0904 -0.3910 6.0631 -3.4465 0.0732 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3032 0.1665 0.3793 0.1998 6.1150 0.3305 0.0219 0.2470 :VZZ001: EFG INSIDE SPHERE 1 = 1.014806 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788764 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591510.0138 0.0103 0.5472 1.0443 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0838 -0.3476 0.0107 -0.5223 9.9573 -2.1086 0.0003 -2.3610 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0871 0.1772 1.5808 0.2035 0.0565 0.3124 0.0101 0.3284 :VZZ002: EFG INSIDE SPHERE 2 = -4.386330 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892898 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5350 5.6114 -1.1424 0.0056 -0.9328 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0799 0.1782 0.1359 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.027828 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346736 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3412 0.0406 -1.1520 0.0117 -1.2816 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1426 5.3196 0.0075 0.0096 0.1440 0.0019 0.1043 :VZZ004: EFG INSIDE SPHERE 4 = 1.326038 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -107.922332193 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3396379364 = 26.1823370717 sum_i Sigma_oo(i)*n(i)/2= 81.9720803082 *n/2= 81.910954983 :EORB -0.67197127056 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385384119 Ry :2S 001: 2S -59.310874842 Ry :2PP001: 2P* -51.012967875 Ry :2P 001: 2P -50.095555125 Ry :3S 001: 3S -5.979272594 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 619.707 0.000 0.000 -619.707 :1S 002: 1S -860.211929086 Ry :2S 002: 2S -108.345106761 Ry :2PP002: 2P* -96.701554711 Ry :2P 002: 2P -94.014284157 Ry :3S 002: 3S -13.102532682 Ry :3PP002: 3P* -9.191509818 Ry :3P 002: 3P -8.822473704 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.454 0.000 0.000 97.454 :1S 003: 1S -289.310650802 Ry :2S 003: 2S -29.514675359 Ry :2PP003: 2P* -23.843322761 Ry :2P 003: 2P -23.572287014 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777228650 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.978344 0.000000 14883.111271 14889.089615 :RTO002: 2 39.002420 0.000000 34991.543543 35030.545964 :RTO003: 3 61.133328 0.000000 6037.072152 6098.205480 :RTO004: 4 23.386796 0.000000 439.212953 462.599748 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8242743 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0584952 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879043 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928982 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467355 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8283216 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0581749 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7880036 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929274 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467332 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002457 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000932 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000260 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000198 :DIS : CHARGE DISTANCE ( 0.0002457 for atom 1 spin 1) 0.0000962 :BIG check (qbig,qrms,qtot) 0.819D-04 0.936D-04 0.962D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95696 DISTAN 0.0001295 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0001818 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.406D+01 :INFO : Number of Memory Steps 8 Skipping 256 :INFO : Reduction 0.9565 Expected 0.1120 Next 0.1109 All 0.9517 :INFO : Bounds 0.638D-01 0.200D+00 0.902D+00 0.638D-01 :DIRM : MEMORY 8/8 RESCALE 4.062 RED 0.956 PRED 0.112 NEXT 0.111 :INFO : DMIXM and Projections 0.638D-01 0.111D+00 :DIRP : |BROYD|= 0.119D-03 |PRATT|= 0.124D-03 ANGLE= 36.2 DEGREES :DIRB : |BROYD|= 0.456D-03 |PRATT|= 0.501D-03 ANGLE= 23.4 DEGREES MSEC1 MIXING SCHEME WITH 0.064 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8283096 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0581785 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7880028 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929272 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467367 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.898886 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.651 0.000 0.000 175.651 partial forces :FOR003: 3.ATOM 3.033 0.000 0.000 -3.033 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.651 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.033 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.651000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.033000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE740:740. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39236E+00 :EFG001: EFG = 0.95061 *10**21 V / m**2 V20 TOT/SRF= 0.82325 -0.02324 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.47530 0.00000 0.00000 -0.47530 0.00000 0.00000 0.00000 -0.47530 0.00000 0.00000 -0.47530 0.00000 0.00000 0.00000 0.95061 0.00000 0.00000 0.95061 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17757E+00 :EFG002: EFG = -4.40560 *10**21 V / m**2 V20 TOT/SRF= -3.81536 -0.01406 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20280 0.00000 0.00000 2.20280 0.00000 0.00000 0.00000 2.20280 0.00000 0.00000 2.20280 0.00000 0.00000 0.00000 -4.40560 0.00000 0.00000 -4.40560 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10545E+00 :EFG003: EFG = -0.04022 *10**21 V / m**2 V20 TOT/SRF= -0.03484 -0.01071 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02011 0.00000 0.00000 0.02011 0.00000 0.00000 0.00000 0.02011 0.00000 0.00000 0.02011 0.00000 0.00000 0.00000 -0.04022 0.00000 0.00000 -0.04022 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51444E+00 :EFG004: EFG = 1.30586 *10**21 V / m**2 V20 TOT/SRF= 1.13091 -0.01524 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65293 0.00000 0.00000 -0.65293 0.00000 0.00000 0.00000 -0.65293 0.00000 0.00000 -0.65293 0.00000 0.00000 0.00000 1.30586 0.00000 0.00000 1.30586 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 795.383 0.000 0.000 795.383 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.375 0.000 0.000 -100.375 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4150849E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4150849E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897116E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897116E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312592E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312592E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105176E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105176E-01 :DEN : DENSITY INTEGRALS = -7306.520015 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51873 0.20506 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28747 -0.51873 -0.76874 v5,v5c,v5x -0.51978 0.20506 -0.72484 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14894 0.74864 -0.59970 v5,v5c,v5x 0.14894 0.74864 -0.59970 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4912285 -3.4912285 -3.4848387 -3.4848387 -3.4817325 :EIG00006: -3.4803201 -2.5412822 -2.5385370 -2.1099154 -2.1097517 :EIG00011: -2.1089499 -2.1089495 -2.1085879 -2.1085879 -2.1085095 :EIG00016: -2.1085095 -2.1071212 -2.1071074 -1.3819116 -1.3255274 :EIG00021: -1.1456539 -1.1456539 -1.1416584 -1.1413422 -1.1413422 :EIG00026: -1.1165817 -0.4273539 -0.3423777 -0.0392698 -0.0392698 :EIG00031: -0.0337435 0.0033464 0.0699160 0.0699160 0.1103306 :EIG00036: 0.1566757 0.1955600 0.1955600 0.2380674 0.2826753 :EIG00041: 0.2826753 0.3500480 0.3760435 0.3983322 0.4221487 :EIG00046: 0.4221487 0.4443280 0.4999051 0.6152440 0.6152440 :EIG00051: 0.6699412 0.6776576 0.7192437 0.7198631 0.7794703 :EIG00056: 0.7977006 0.8169005 0.8669117 0.8669117 0.8749048 :EIG00061: 0.8779568 0.8779568 0.9236282 0.9291617 1.0158697 :EIG00066: 1.0246099 1.0246099 1.1679378 1.2417301 1.2549845 :EIG00071: 1.2549845 1.2790094 1.4460094 1.4484103 1.4512795 :EIG00076: 1.4512795 1.4624806 1.4624806 1.5029208 1.5633089 :EIG00081: 1.6046185 1.6795122 1.7254766 1.7284473 1.7284473 :EIG00086: 1.7946313 1.8117988 1.8117988 1.8269246 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181020 0.227076 2.00000000 :BAN00039: 39 0.206209 0.284123 2.00000000 :BAN00040: 40 0.227386 0.284962 2.00000000 :BAN00041: 41 0.262214 0.316713 2.00000000 :BAN00042: 42 0.284304 0.352600 2.00000000 :BAN00043: 43 0.288168 0.387715 2.00000000 :BAN00044: 44 0.290981 0.398339 2.00000000 :BAN00045: 45 0.347336 0.422635 1.91133340 :BAN00046: 46 0.347336 0.422635 1.87379172 :BAN00047: 47 0.377222 0.508814 0.11832081 :BAN00048: 48 0.377420 0.523177 0.09655408 :BAN00049: 49 0.469011 0.615244 0.00000000 :BAN00050: 50 0.469011 0.615244 0.00000000 :BAN00051: 51 0.659016 0.741095 0.00000000 :BAN00052: 52 0.675999 0.760236 0.00000000 :BAN00053: 53 0.716564 0.785658 0.00000000 Energy to separate low and high energystates: -0.11214 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89883 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49497 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059416 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3936 6.4424 6.1882 0.0280 2.1281 4.3143 0.0000 1.3108 1.2580 1.1937 2.4258 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0904 -0.3910 6.0631 -3.4465 0.0732 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3032 0.1665 0.3793 0.1998 6.1150 0.3305 0.0219 0.2470 :VZZ001: EFG INSIDE SPHERE 1 = 1.014322 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788769 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591510.0138 0.0103 0.5472 1.0443 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0838 -0.3476 0.0107 -0.5223 9.9573 -2.1086 0.0003 -2.3610 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0871 0.1772 1.5808 0.2035 0.0565 0.3124 0.0101 0.3284 :VZZ002: EFG INSIDE SPHERE 2 = -4.386500 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892899 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5350 5.6114 -1.1424 0.0056 -0.9328 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0799 0.1782 0.1359 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.027811 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346733 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3412 0.0406 -1.1520 0.0117 -1.2816 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1426 5.3196 0.0075 0.0096 0.1440 0.0019 0.1043 :VZZ004: EFG INSIDE SPHERE 4 = 1.326043 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.922297532 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3396379364 = 26.1823370717 sum_i Sigma_oo(i)*n(i)/2= 81.9720803082 *n/2= 81.910954983 :EORB -0.67197127056 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385367224 Ry :2S 001: 2S -59.310865528 Ry :2PP001: 2P* -51.012957538 Ry :2P 001: 2P -50.095544880 Ry :3S 001: 3S -5.979270500 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 619.735 0.000 0.000 -619.735 :1S 002: 1S -860.211930032 Ry :2S 002: 2S -108.345107741 Ry :2PP002: 2P* -96.701555709 Ry :2P 002: 2P -94.014285153 Ry :3S 002: 3S -13.102533575 Ry :3PP002: 3P* -9.191510734 Ry :3P 002: 3P -8.822474629 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.366 0.000 0.000 97.366 :1S 003: 1S -289.310646872 Ry :2S 003: 2S -29.514674436 Ry :2PP003: 2P* -23.843321544 Ry :2P 003: 2P -23.572285814 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777227311 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.978351 0.000000 14883.111221 14889.089572 :RTO002: 2 39.002446 0.000000 34991.543406 35030.545852 :RTO003: 3 61.133330 0.000000 6037.072148 6098.205478 :RTO004: 4 23.386790 0.000000 439.212960 462.599750 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8242938 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0584822 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879094 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928990 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467334 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8283096 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0581785 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7880028 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929272 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467367 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002420 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000865 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000242 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000196 :DIS : CHARGE DISTANCE ( 0.0002420 for atom 1 spin 1) 0.0000931 :BIG check (qbig,qrms,qtot) 0.807D-04 0.915D-04 0.931D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95692 DISTAN 0.0001229 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0001714 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.401D+01 :INFO : Number of Memory Steps 8 Skipping 257 :INFO : Reduction 0.9461 Expected 0.1109 Next 0.1179 All 0.9433 :INFO : Bounds 0.676D-01 0.200D+00 0.848D+00 0.676D-01 :DIRM : MEMORY 8/8 RESCALE 4.005 RED 0.946 PRED 0.111 NEXT 0.118 :INFO : DMIXM and Projections 0.676D-01 0.118D+00 :DIRP : |BROYD|= 0.201D-04 |PRATT|= 0.123D-03 ANGLE= 44.0 DEGREES :DIRB : |BROYD|= 0.907D-04 |PRATT|= 0.501D-03 ANGLE= 19.3 DEGREES MSEC1 MIXING SCHEME WITH 0.068 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8283078 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0581797 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7880019 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929271 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467374 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.898883 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.648 0.000 0.000 175.648 partial forces :FOR003: 3.ATOM 3.009 0.000 0.000 -3.009 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.648 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.009 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.648000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.009000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE741:741. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39236E+00 :EFG001: EFG = 0.95082 *10**21 V / m**2 V20 TOT/SRF= 0.82343 -0.02324 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.47541 0.00000 0.00000 -0.47541 0.00000 0.00000 0.00000 -0.47541 0.00000 0.00000 -0.47541 0.00000 0.00000 0.00000 0.95082 0.00000 0.00000 0.95082 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17757E+00 :EFG002: EFG = -4.40560 *10**21 V / m**2 V20 TOT/SRF= -3.81536 -0.01406 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20280 0.00000 0.00000 2.20280 0.00000 0.00000 0.00000 2.20280 0.00000 0.00000 2.20280 0.00000 0.00000 0.00000 -4.40560 0.00000 0.00000 -4.40560 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10545E+00 :EFG003: EFG = -0.04022 *10**21 V / m**2 V20 TOT/SRF= -0.03483 -0.01071 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02011 0.00000 0.00000 0.02011 0.00000 0.00000 0.00000 0.02011 0.00000 0.00000 0.02011 0.00000 0.00000 0.00000 -0.04022 0.00000 0.00000 -0.04022 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51444E+00 :EFG004: EFG = 1.30585 *10**21 V / m**2 V20 TOT/SRF= 1.13090 -0.01523 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65293 0.00000 0.00000 -0.65293 0.00000 0.00000 0.00000 -0.65293 0.00000 0.00000 -0.65293 0.00000 0.00000 0.00000 1.30585 0.00000 0.00000 1.30585 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 795.375 0.000 0.000 795.375 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.385 0.000 0.000 -100.385 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4150846E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4150846E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897101E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897101E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312598E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312598E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105176E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105176E-01 :DEN : DENSITY INTEGRALS = -7306.519942 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51873 0.20506 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28747 -0.51873 -0.76874 v5,v5c,v5x -0.51978 0.20506 -0.72484 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14894 0.74864 -0.59970 v5,v5c,v5x 0.14894 0.74864 -0.59970 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4912281 -3.4912281 -3.4848383 -3.4848383 -3.4817328 :EIG00006: -3.4803204 -2.5412823 -2.5385370 -2.1099164 -2.1097527 :EIG00011: -2.1089510 -2.1089506 -2.1085890 -2.1085890 -2.1085106 :EIG00016: -2.1085106 -2.1071223 -2.1071085 -1.3819109 -1.3255265 :EIG00021: -1.1456539 -1.1456539 -1.1416584 -1.1413422 -1.1413422 :EIG00026: -1.1165817 -0.4273541 -0.3423780 -0.0392691 -0.0392691 :EIG00031: -0.0337428 0.0033472 0.0699169 0.0699169 0.1103304 :EIG00036: 0.1566760 0.1955599 0.1955599 0.2380678 0.2826752 :EIG00041: 0.2826752 0.3500480 0.3760435 0.3983327 0.4221487 :EIG00046: 0.4221487 0.4443285 0.4999050 0.6152437 0.6152437 :EIG00051: 0.6699411 0.6776575 0.7192437 0.7198630 0.7794703 :EIG00056: 0.7977005 0.8169004 0.8669117 0.8669117 0.8749047 :EIG00061: 0.8779568 0.8779568 0.9236283 0.9291618 1.0158697 :EIG00066: 1.0246098 1.0246098 1.1679378 1.2417298 1.2549845 :EIG00071: 1.2549845 1.2790095 1.4460092 1.4484101 1.4512795 :EIG00076: 1.4512795 1.4624807 1.4624807 1.5029207 1.5633089 :EIG00081: 1.6046186 1.6795120 1.7254764 1.7284472 1.7284472 :EIG00086: 1.7946315 1.8117987 1.8117987 1.8269245 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181020 0.227076 2.00000000 :BAN00039: 39 0.206209 0.284123 2.00000000 :BAN00040: 40 0.227386 0.284962 2.00000000 :BAN00041: 41 0.262215 0.316713 2.00000000 :BAN00042: 42 0.284304 0.352601 2.00000000 :BAN00043: 43 0.288168 0.387715 2.00000000 :BAN00044: 44 0.290981 0.398340 2.00000000 :BAN00045: 45 0.347336 0.422635 1.91133385 :BAN00046: 46 0.347336 0.422635 1.87379127 :BAN00047: 47 0.377222 0.508814 0.11832107 :BAN00048: 48 0.377420 0.523177 0.09655381 :BAN00049: 49 0.469011 0.615244 0.00000000 :BAN00050: 50 0.469011 0.615244 0.00000000 :BAN00051: 51 0.659015 0.741094 0.00000000 :BAN00052: 52 0.675999 0.760236 0.00000000 :BAN00053: 53 0.716563 0.785658 0.00000000 Energy to separate low and high energystates: -0.11213 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89883 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49497 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059413 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3936 6.4424 6.1882 0.0280 2.1281 4.3143 0.0000 1.3108 1.2580 1.1937 2.4258 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0904 -0.3910 6.0631 -3.4465 0.0732 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3032 0.1665 0.3793 0.1998 6.1150 0.3305 0.0219 0.2470 :VZZ001: EFG INSIDE SPHERE 1 = 1.014117 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788771 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591510.0138 0.0103 0.5472 1.0443 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0838 -0.3476 0.0107 -0.5223 9.9573 -2.1086 0.0003 -2.3611 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0871 0.1772 1.5808 0.2035 0.0565 0.3124 0.0101 0.3284 :VZZ002: EFG INSIDE SPHERE 2 = -4.386516 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892899 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5350 5.6114 -1.1424 0.0056 -0.9328 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0799 0.1782 0.1359 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.027816 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346732 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3412 0.0406 -1.1520 0.0117 -1.2816 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1426 5.3196 0.0075 0.0096 0.1440 0.0019 0.1043 :VZZ004: EFG INSIDE SPHERE 4 = 1.326051 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.922304534 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3396379364 = 26.1823370717 sum_i Sigma_oo(i)*n(i)/2= 81.9720803082 *n/2= 81.910954983 :EORB -0.67197127056 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385368217 Ry :2S 001: 2S -59.310866234 Ry :2PP001: 2P* -51.012958293 Ry :2P 001: 2P -50.095545630 Ry :3S 001: 3S -5.979270357 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 619.733 0.000 0.000 -619.733 :1S 002: 1S -860.211932291 Ry :2S 002: 2S -108.345109673 Ry :2PP002: 2P* -96.701557705 Ry :2P 002: 2P -94.014287141 Ry :3S 002: 3S -13.102534716 Ry :3PP002: 3P* -9.191511871 Ry :3P 002: 3P -8.822475753 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.373 0.000 0.000 97.373 :1S 003: 1S -289.310646437 Ry :2S 003: 2S -29.514674363 Ry :2PP003: 2P* -23.843321435 Ry :2P 003: 2P -23.572285707 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777225958 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.978346 0.000000 14883.111213 14889.089559 :RTO002: 2 39.002460 0.000000 34991.543435 35030.545895 :RTO003: 3 61.133331 0.000000 6037.072145 6098.205477 :RTO004: 4 23.386787 0.000000 439.212960 462.599747 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8242967 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0584795 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879113 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928993 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467325 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8283078 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0581797 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7880019 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929271 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467374 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002388 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000842 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000238 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000207 :DIS : CHARGE DISTANCE ( 0.0002388 for atom 1 spin 1) 0.0000919 :BIG check (qbig,qrms,qtot) 0.796D-04 0.902D-04 0.919D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95693 DISTAN 0.0001218 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0001692 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.395D+01 :INFO : Number of Memory Steps 8 Skipping 258 :INFO : Reduction 0.9890 Expected 0.1179 Next 0.0850 All 0.9872 :INFO : Bounds 0.685D-01 0.200D+00 0.118D+01 0.685D-01 :DIRM : MEMORY 8/8 RESCALE 3.950 RED 0.989 PRED 0.118 NEXT 0.085 :INFO : DMIXM and Projections 0.685D-01 0.850D-01 :DIRP : |BROYD|= 0.217D-03 |PRATT|= 0.121D-03 ANGLE= 29.3 DEGREES :DIRB : |BROYD|= 0.971D-03 |PRATT|= 0.501D-03 ANGLE= 19.1 DEGREES MSEC1 MIXING SCHEME WITH 0.068 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8282710 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0581901 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7880099 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929253 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467392 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.898882 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.642 0.000 0.000 175.642 partial forces :FOR003: 3.ATOM 3.012 0.000 0.000 -3.012 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.642 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.012 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.642000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.012000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE742:742. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39237E+00 :EFG001: EFG = 0.95401 *10**21 V / m**2 V20 TOT/SRF= 0.82620 -0.02324 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.47700 0.00000 0.00000 -0.47700 0.00000 0.00000 0.00000 -0.47700 0.00000 0.00000 -0.47700 0.00000 0.00000 0.00000 0.95401 0.00000 0.00000 0.95401 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17757E+00 :EFG002: EFG = -4.40421 *10**21 V / m**2 V20 TOT/SRF= -3.81416 -0.01405 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20211 0.00000 0.00000 2.20211 0.00000 0.00000 0.00000 2.20211 0.00000 0.00000 2.20211 0.00000 0.00000 0.00000 -4.40421 0.00000 0.00000 -4.40421 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10544E+00 :EFG003: EFG = -0.04021 *10**21 V / m**2 V20 TOT/SRF= -0.03482 -0.01071 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02011 0.00000 0.00000 0.02011 0.00000 0.00000 0.00000 0.02011 0.00000 0.00000 0.02011 0.00000 0.00000 0.00000 -0.04021 0.00000 0.00000 -0.04021 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51444E+00 :EFG004: EFG = 1.30584 *10**21 V / m**2 V20 TOT/SRF= 1.13089 -0.01523 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65292 0.00000 0.00000 -0.65292 0.00000 0.00000 0.00000 -0.65292 0.00000 0.00000 -0.65292 0.00000 0.00000 0.00000 1.30584 0.00000 0.00000 1.30584 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 795.068 0.000 0.000 795.068 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.506 0.000 0.000 -100.506 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4151171E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4151171E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897146E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897146E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312649E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312649E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105187E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105187E-01 :DEN : DENSITY INTEGRALS = -7306.520111 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51871 0.20505 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28745 -0.51871 -0.76874 v5,v5c,v5x -0.51978 0.20505 -0.72484 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14894 0.74864 -0.59970 v5,v5c,v5x 0.14894 0.74864 -0.59970 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4912187 -3.4912187 -3.4848289 -3.4848289 -3.4817357 :EIG00006: -3.4803233 -2.5412886 -2.5385434 -2.1099077 -2.1097440 :EIG00011: -2.1089424 -2.1089419 -2.1085809 -2.1085809 -2.1085025 :EIG00016: -2.1085025 -2.1071144 -2.1071006 -1.3819160 -1.3255315 :EIG00021: -1.1456600 -1.1456600 -1.1416647 -1.1413483 -1.1413483 :EIG00026: -1.1165877 -0.4273475 -0.3423732 -0.0392741 -0.0392741 :EIG00031: -0.0337466 0.0033420 0.0699119 0.0699119 0.1103333 :EIG00036: 0.1566833 0.1955645 0.1955645 0.2380789 0.2826805 :EIG00041: 0.2826805 0.3500506 0.3760446 0.3983445 0.4221522 :EIG00046: 0.4221522 0.4443394 0.4999054 0.6152452 0.6152452 :EIG00051: 0.6699416 0.6776537 0.7192481 0.7198600 0.7794647 :EIG00056: 0.7976957 0.8168948 0.8669089 0.8669089 0.8749011 :EIG00061: 0.8779528 0.8779528 0.9236270 0.9291640 1.0158691 :EIG00066: 1.0246113 1.0246113 1.1679379 1.2417305 1.2549853 :EIG00071: 1.2549853 1.2790069 1.4460133 1.4484132 1.4512808 :EIG00076: 1.4512808 1.4624798 1.4624798 1.5029191 1.5633110 :EIG00081: 1.6046181 1.6795088 1.7254749 1.7284465 1.7284465 :EIG00086: 1.7946266 1.8117998 1.8117998 1.8269237 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181026 0.227081 2.00000000 :BAN00039: 39 0.206214 0.284125 2.00000000 :BAN00040: 40 0.227393 0.284964 2.00000000 :BAN00041: 41 0.262224 0.316721 2.00000000 :BAN00042: 42 0.284310 0.352603 2.00000000 :BAN00043: 43 0.288173 0.387716 2.00000000 :BAN00044: 44 0.290985 0.398352 2.00000000 :BAN00045: 45 0.347340 0.422638 1.91134101 :BAN00046: 46 0.347340 0.422638 1.87378439 :BAN00047: 47 0.377225 0.508817 0.11832625 :BAN00048: 48 0.377423 0.523180 0.09654835 :BAN00049: 49 0.469017 0.615245 0.00000000 :BAN00050: 50 0.469017 0.615245 0.00000000 :BAN00051: 51 0.659012 0.741092 0.00000000 :BAN00052: 52 0.675995 0.760233 0.00000000 :BAN00053: 53 0.716565 0.785656 0.00000000 Energy to separate low and high energystates: -0.11214 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89884 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49497 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059384 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3936 6.4424 6.1882 0.0280 2.1281 4.3143 0.0000 1.3108 1.2579 1.1936 2.4259 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0904 -0.3910 6.0631 -3.4465 0.0732 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3032 0.1666 0.3793 0.1998 6.1150 0.3305 0.0219 0.2470 :VZZ001: EFG INSIDE SPHERE 1 = 1.010371 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788768 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591510.0138 0.0103 0.5472 1.0443 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0838 -0.3476 0.0107 -0.5223 9.9573 -2.1086 0.0003 -2.3611 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0871 0.1772 1.5808 0.2035 0.0565 0.3124 0.0101 0.3284 :VZZ002: EFG INSIDE SPHERE 2 = -4.386771 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892906 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5350 5.6114 -1.1424 0.0056 -0.9328 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0799 0.1782 0.1359 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.027871 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346735 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3412 0.0406 -1.1520 0.0117 -1.2816 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1426 5.3196 0.0075 0.0096 0.1440 0.0019 0.1043 :VZZ004: EFG INSIDE SPHERE 4 = 1.326013 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.922100066 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3396379364 = 26.1823370717 sum_i Sigma_oo(i)*n(i)/2= 81.9720803082 *n/2= 81.910954983 :EORB -0.67197127056 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385380742 Ry :2S 001: 2S -59.310873822 Ry :2PP001: 2P* -51.012966676 Ry :2P 001: 2P -50.095553939 Ry :3S 001: 3S -5.979265463 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 619.586 0.000 0.000 -619.586 :1S 002: 1S -860.211925366 Ry :2S 002: 2S -108.345102362 Ry :2PP002: 2P* -96.701550519 Ry :2P 002: 2P -94.014279940 Ry :3S 002: 3S -13.102526122 Ry :3PP002: 3P* -9.191503324 Ry :3P 002: 3P -8.822467208 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.460 0.000 0.000 97.460 :1S 003: 1S -289.310649995 Ry :2S 003: 2S -29.514680846 Ry :2PP003: 2P* -23.843327645 Ry :2P 003: 2P -23.572291933 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777234342 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.978296 0.000000 14883.111363 14889.089659 :RTO002: 2 39.002332 0.000000 34991.543328 35030.545660 :RTO003: 3 61.133362 0.000000 6037.072150 6098.205512 :RTO004: 4 23.386795 0.000000 439.212971 462.599766 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8243419 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0584508 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879086 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929060 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467345 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8282710 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0581901 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7880099 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929253 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467392 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002023 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000917 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000167 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000185 :DIS : CHARGE DISTANCE ( 0.0002023 for atom 1 spin 1) 0.0000823 :BIG check (qbig,qrms,qtot) 0.674D-04 0.790D-04 0.823D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95696 DISTAN 0.0001093 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0001453 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.389D+01 :INFO : Number of Memory Steps 8 Skipping 259 :INFO : Reduction 0.8783 Expected 0.0850 Next 0.0788 All 0.8611 :INFO : Bounds 0.795D-01 0.200D+00 0.127D+01 0.795D-01 :DIRM : MEMORY 8/8 RESCALE 3.887 RED 0.878 PRED 0.085 NEXT 0.079 :INFO : DMIXM and Projections 0.795D-01 0.788D-01 :DIRP : |BROYD|= 0.171D-03 |PRATT|= 0.125D-03 ANGLE= 23.4 DEGREES :DIRB : |BROYD|= 0.697D-03 |PRATT|= 0.500D-03 ANGLE= 16.3 DEGREES MSEC1 MIXING SCHEME WITH 0.080 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8282461 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0581973 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7880152 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929247 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467397 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.898875 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.482 0.000 0.000 175.482 partial forces :FOR003: 3.ATOM 3.046 0.000 0.000 -3.046 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.482 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.046 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.482000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.046000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE743:743. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39238E+00 :EFG001: EFG = 0.95540 *10**21 V / m**2 V20 TOT/SRF= 0.82740 -0.02324 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.47770 0.00000 0.00000 -0.47770 0.00000 0.00000 0.00000 -0.47770 0.00000 0.00000 -0.47770 0.00000 0.00000 0.00000 0.95540 0.00000 0.00000 0.95540 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17757E+00 :EFG002: EFG = -4.40237 *10**21 V / m**2 V20 TOT/SRF= -3.81257 -0.01405 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20119 0.00000 0.00000 2.20119 0.00000 0.00000 0.00000 2.20119 0.00000 0.00000 2.20119 0.00000 0.00000 0.00000 -4.40237 0.00000 0.00000 -4.40237 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10544E+00 :EFG003: EFG = -0.04027 *10**21 V / m**2 V20 TOT/SRF= -0.03487 -0.01071 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02013 0.00000 0.00000 0.02013 0.00000 0.00000 0.00000 0.02013 0.00000 0.00000 0.02013 0.00000 0.00000 0.00000 -0.04027 0.00000 0.00000 -0.04027 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51444E+00 :EFG004: EFG = 1.30585 *10**21 V / m**2 V20 TOT/SRF= 1.13090 -0.01523 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65292 0.00000 0.00000 -0.65292 0.00000 0.00000 0.00000 -0.65292 0.00000 0.00000 -0.65292 0.00000 0.00000 0.00000 1.30585 0.00000 0.00000 1.30585 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 794.905 0.000 0.000 794.905 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.515 0.000 0.000 -100.515 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4151436E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4151436E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897217E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897217E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312668E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312668E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105198E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105198E-01 :DEN : DENSITY INTEGRALS = -7306.520312 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51869 0.20505 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28744 -0.51869 -0.76874 v5,v5c,v5x -0.51979 0.20505 -0.72484 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14894 0.74863 -0.59970 v5,v5c,v5x 0.14894 0.74863 -0.59970 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4912127 -3.4912127 -3.4848229 -3.4848229 -3.4817387 :EIG00006: -3.4803263 -2.5412926 -2.5385474 -2.1099012 -2.1097375 :EIG00011: -2.1089360 -2.1089355 -2.1085750 -2.1085750 -2.1084966 :EIG00016: -2.1084966 -2.1071087 -2.1070949 -1.3819213 -1.3255370 :EIG00021: -1.1456639 -1.1456639 -1.1416686 -1.1413523 -1.1413523 :EIG00026: -1.1165919 -0.4273438 -0.3423703 -0.0392793 -0.0392793 :EIG00031: -0.0337509 0.0033367 0.0699065 0.0699065 0.1103346 :EIG00036: 0.1566873 0.1955667 0.1955667 0.2380858 0.2826833 :EIG00041: 0.2826833 0.3500515 0.3760447 0.3983519 0.4221538 :EIG00046: 0.4221538 0.4443465 0.4999053 0.6152459 0.6152459 :EIG00051: 0.6699416 0.6776513 0.7192506 0.7198580 0.7794611 :EIG00056: 0.7976925 0.8168912 0.8669069 0.8669069 0.8748987 :EIG00061: 0.8779502 0.8779502 0.9236254 0.9291648 1.0158684 :EIG00066: 1.0246119 1.0246119 1.1679376 1.2417307 1.2549853 :EIG00071: 1.2549853 1.2790048 1.4460158 1.4484151 1.4512811 :EIG00076: 1.4512811 1.4624786 1.4624786 1.5029180 1.5633118 :EIG00081: 1.6046169 1.6795065 1.7254735 1.7284459 1.7284459 :EIG00086: 1.7946227 1.8118002 1.8118002 1.8269230 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181030 0.227084 2.00000000 :BAN00039: 39 0.206217 0.284126 2.00000000 :BAN00040: 40 0.227397 0.284965 2.00000000 :BAN00041: 41 0.262230 0.316726 2.00000000 :BAN00042: 42 0.284314 0.352604 2.00000000 :BAN00043: 43 0.288176 0.387716 2.00000000 :BAN00044: 44 0.290987 0.398359 2.00000000 :BAN00045: 45 0.347342 0.422640 1.91134634 :BAN00046: 46 0.347342 0.422640 1.87377993 :BAN00047: 47 0.377226 0.508819 0.11832956 :BAN00048: 48 0.377425 0.523182 0.09654418 :BAN00049: 49 0.469021 0.615246 0.00000000 :BAN00050: 50 0.469021 0.615246 0.00000000 :BAN00051: 51 0.659009 0.741091 0.00000000 :BAN00052: 52 0.675992 0.760231 0.00000000 :BAN00053: 53 0.716565 0.785655 0.00000000 Energy to separate low and high energystates: -0.11214 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89884 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49498 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059369 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3936 6.4424 6.1882 0.0280 2.1281 4.3143 0.0000 1.3108 1.2579 1.1936 2.4259 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0904 -0.3910 6.0631 -3.4465 0.0732 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3032 0.1666 0.3793 0.1998 6.1150 0.3305 0.0219 0.2470 :VZZ001: EFG INSIDE SPHERE 1 = 1.007627 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788765 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591510.0138 0.0103 0.5472 1.0443 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0838 -0.3476 0.0107 -0.5224 9.9573 -2.1086 0.0003 -2.3611 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0871 0.1772 1.5808 0.2035 0.0565 0.3124 0.0101 0.3284 :VZZ002: EFG INSIDE SPHERE 2 = -4.386969 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892909 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5350 5.6114 -1.1424 0.0056 -0.9328 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0799 0.1782 0.1359 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.027903 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346738 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2816 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1426 5.3196 0.0075 0.0096 0.1440 0.0019 0.1043 :VZZ004: EFG INSIDE SPHERE 4 = 1.325969 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.922006996 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3396379364 = 26.1823370717 sum_i Sigma_oo(i)*n(i)/2= 81.9720803082 *n/2= 81.910954983 :EORB -0.67197127056 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385381926 Ry :2S 001: 2S -59.310875549 Ry :2PP001: 2P* -51.012968412 Ry :2P 001: 2P -50.095555671 Ry :3S 001: 3S -5.979262631 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 619.515 0.000 0.000 -619.515 :1S 002: 1S -860.211918075 Ry :2S 002: 2S -108.345095437 Ry :2PP002: 2P* -96.701543559 Ry :2P 002: 2P -94.014272986 Ry :3S 002: 3S -13.102519818 Ry :3PP002: 3P* -9.191497060 Ry :3P 002: 3P -8.822460971 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.464 0.000 0.000 97.464 :1S 003: 1S -289.310651389 Ry :2S 003: 2S -29.514684703 Ry :2PP003: 2P* -23.843331269 Ry :2P 003: 2P -23.572295571 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777245141 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.978272 0.000000 14883.111555 14889.089827 :RTO002: 2 39.002245 0.000000 34991.543092 35030.545337 :RTO003: 3 61.133378 0.000000 6037.072164 6098.205542 :RTO004: 4 23.386811 0.000000 439.212984 462.599795 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8243645 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0584356 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879055 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929092 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467383 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8282461 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0581973 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7880152 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929247 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467397 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001824 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000973 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000134 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000120 :DIS : CHARGE DISTANCE ( 0.0001824 for atom 1 spin 1) 0.0000763 :BIG check (qbig,qrms,qtot) 0.608D-04 0.734D-04 0.763D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95694 DISTAN 0.0000989 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0001282 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.400D+01 :INFO : Number of Memory Steps 8 Skipping 260 :INFO : Reduction 0.8937 Expected 0.0788 Next 0.2272 All 0.8840 :INFO : Bounds 0.900D-01 0.200D+00 0.440D+00 0.900D-01 :DIRM : MEMORY 8/8 RESCALE 4.001 RED 0.894 PRED 0.079 NEXT 0.227 :INFO : DMIXM and Projections 0.900D-01 0.227D+00 :DIRP : |BROYD|= 0.120D-02 |PRATT|= 0.131D-03 ANGLE= 30.2 DEGREES :DIRB : |BROYD|= 0.499D-02 |PRATT|= 0.501D-03 ANGLE= 16.4 DEGREES MSEC1 MIXING SCHEME WITH 0.090 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8281235 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0582580 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7880033 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929223 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467546 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.898872 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.390 0.000 0.000 175.390 partial forces :FOR003: 3.ATOM 3.051 0.000 0.000 -3.051 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.390 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.051 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.390000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.051000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE744:744. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39240E+00 :EFG001: EFG = 0.95865 *10**21 V / m**2 V20 TOT/SRF= 0.83021 -0.02326 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.47932 0.00000 0.00000 -0.47932 0.00000 0.00000 0.00000 -0.47932 0.00000 0.00000 -0.47932 0.00000 0.00000 0.00000 0.95865 0.00000 0.00000 0.95865 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17757E+00 :EFG002: EFG = -4.39298 *10**21 V / m**2 V20 TOT/SRF= -3.80443 -0.01401 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19649 0.00000 0.00000 2.19649 0.00000 0.00000 0.00000 2.19649 0.00000 0.00000 2.19649 0.00000 0.00000 0.00000 -4.39298 0.00000 0.00000 -4.39298 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10542E+00 :EFG003: EFG = -0.04069 *10**21 V / m**2 V20 TOT/SRF= -0.03524 -0.01072 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02035 0.00000 0.00000 0.02035 0.00000 0.00000 0.00000 0.02035 0.00000 0.00000 0.02035 0.00000 0.00000 0.00000 -0.04069 0.00000 0.00000 -0.04069 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51443E+00 :EFG004: EFG = 1.30572 *10**21 V / m**2 V20 TOT/SRF= 1.13079 -0.01523 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65286 0.00000 0.00000 -0.65286 0.00000 0.00000 0.00000 -0.65286 0.00000 0.00000 -0.65286 0.00000 0.00000 0.00000 1.30572 0.00000 0.00000 1.30572 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 794.364 0.000 0.000 794.364 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.426 0.000 0.000 -100.426 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4152160E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4152160E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897064E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897064E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312849E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312849E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105238E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105238E-01 :DEN : DENSITY INTEGRALS = -7306.519777 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51862 0.20505 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28738 -0.51862 -0.76876 v5,v5c,v5x -0.51978 0.20505 -0.72484 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14893 0.74862 -0.59969 v5,v5c,v5x 0.14893 0.74862 -0.59969 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4911796 -3.4911796 -3.4847898 -3.4847898 -3.4817456 :EIG00006: -3.4803332 -2.5413066 -2.5385613 -2.1099063 -2.1097426 :EIG00011: -2.1089417 -2.1089412 -2.1085842 -2.1085842 -2.1085058 :EIG00016: -2.1085058 -2.1071191 -2.1071053 -1.3819331 -1.3255487 :EIG00021: -1.1456771 -1.1456771 -1.1416831 -1.1413656 -1.1413656 :EIG00026: -1.1166063 -0.4273393 -0.3423708 -0.0392909 -0.0392909 :EIG00031: -0.0337610 0.0033243 0.0698946 0.0698946 0.1103350 :EIG00036: 0.1567036 0.1955746 0.1955746 0.2381205 0.2826905 :EIG00041: 0.2826905 0.3500619 0.3760486 0.3983896 0.4221608 :EIG00046: 0.4221608 0.4443842 0.4999004 0.6152442 0.6152442 :EIG00051: 0.6699357 0.6776415 0.7192590 0.7198488 0.7794481 :EIG00056: 0.7976795 0.8168781 0.8668992 0.8668992 0.8748862 :EIG00061: 0.8779396 0.8779396 0.9236201 0.9291697 1.0158664 :EIG00066: 1.0246113 1.0246113 1.1679334 1.2417240 1.2549836 :EIG00071: 1.2549836 1.2789970 1.4460213 1.4484158 1.4512806 :EIG00076: 1.4512806 1.4624729 1.4624729 1.5029117 1.5633108 :EIG00081: 1.6046112 1.6794946 1.7254624 1.7284412 1.7284412 :EIG00086: 1.7946122 1.8117981 1.8117981 1.8269173 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181040 0.227091 2.00000000 :BAN00039: 39 0.206225 0.284130 2.00000000 :BAN00040: 40 0.227411 0.284965 2.00000000 :BAN00041: 41 0.262260 0.316751 2.00000000 :BAN00042: 42 0.284330 0.352615 2.00000000 :BAN00043: 43 0.288192 0.387719 2.00000000 :BAN00044: 44 0.290987 0.398397 2.00000000 :BAN00045: 45 0.347355 0.422647 1.91137223 :BAN00046: 46 0.347355 0.422647 1.87375089 :BAN00047: 47 0.377234 0.508824 0.11834535 :BAN00048: 48 0.377433 0.523188 0.09653153 :BAN00049: 49 0.469042 0.615244 0.00000000 :BAN00050: 50 0.469042 0.615244 0.00000000 :BAN00051: 51 0.658998 0.741081 0.00000000 :BAN00052: 52 0.675982 0.760221 0.00000000 :BAN00053: 53 0.716560 0.785648 0.00000000 Energy to separate low and high energystates: -0.11216 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89885 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49499 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059214 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3936 6.4424 6.1881 0.0280 2.1281 4.3143 0.0000 1.3108 1.2577 1.1935 2.4260 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0904 -0.3910 6.0631 -3.4465 0.0732 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3032 0.1666 0.3793 0.1998 6.1148 0.3305 0.0219 0.2470 :VZZ001: EFG INSIDE SPHERE 1 = 0.995268 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788812 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591610.0138 0.0103 0.5472 1.0443 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0838 -0.3476 0.0107 -0.5224 9.9573 -2.1086 0.0003 -2.3611 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0871 0.1772 1.5808 0.2035 0.0565 0.3124 0.0101 0.3285 :VZZ002: EFG INSIDE SPHERE 2 = -4.388467 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892925 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5350 5.6114 -1.1424 0.0056 -0.9328 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0799 0.1782 0.1359 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.028055 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346746 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2816 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1426 5.3196 0.0074 0.0096 0.1440 0.0019 0.1043 :VZZ004: EFG INSIDE SPHERE 4 = 1.325862 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.922029765 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3396379364 = 26.1823370717 sum_i Sigma_oo(i)*n(i)/2= 81.9720803082 *n/2= 81.910954983 :EORB -0.67197127056 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385357826 Ry :2S 001: 2S -59.310869439 Ry :2PP001: 2P* -51.012960372 Ry :2P 001: 2P -50.095547791 Ry :3S 001: 3S -5.979243747 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 619.370 0.000 0.000 -619.370 :1S 002: 1S -860.211943055 Ry :2S 002: 2S -108.345115402 Ry :2PP002: 2P* -96.701564614 Ry :2P 002: 2P -94.014293905 Ry :3S 002: 3S -13.102527655 Ry :3PP002: 3P* -9.191504972 Ry :3P 002: 3P -8.822468748 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.362 0.000 0.000 97.362 :1S 003: 1S -289.310637799 Ry :2S 003: 2S -29.514693034 Ry :2PP003: 2P* -23.843337464 Ry :2P 003: 2P -23.572301891 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777284218 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.978091 0.000000 14883.112165 14889.090256 :RTO002: 2 39.002340 0.000000 34991.542457 35030.544798 :RTO003: 3 61.133433 0.000000 6037.072148 6098.205580 :RTO004: 4 23.386865 0.000000 439.213061 462.599926 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8245361 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0582807 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879519 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929245 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467457 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8281235 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0582580 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7880033 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929223 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467546 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000420 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000515 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000205 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000193 :DIS : CHARGE DISTANCE ( 0.0000515 for atom 2 spin 1) 0.0000333 :BIG check (qbig,qrms,qtot) 0.172D-04 0.255D-04 0.333D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95686 DISTAN 0.0000473 :CHARG: CLM CHARGE TOTAL 4.31736 DISTAN 0.0000204 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.357D+01 :INFO : Number of Memory Steps 8 Skipping 261 :INFO : Reduction 0.3564 Expected 0.2272 Next 0.7975 All 0.1912 :INFO : Bounds 0.180D+00 0.200D+00 0.125D+00 0.125D+00 :DIRM : MEMORY 8/8 RESCALE 3.573 RED 0.356 PRED 0.227 NEXT 0.797 :INFO : DMIXM and Projections 0.125D+00 0.797D+00 :DIRP : |BROYD|= 0.214D-03 |PRATT|= 0.781D-04 ANGLE= 16.1 DEGREES :DIRB : |BROYD|= 0.347D-03 |PRATT|= 0.133D-03 ANGLE= 25.2 DEGREES MSEC1 MIXING SCHEME WITH 0.125 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8281385 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0582668 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879869 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929239 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467532 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.898835 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.994 0.000 0.000 174.994 partial forces :FOR003: 3.ATOM 3.064 0.000 0.000 -3.064 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.994 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.064 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.994000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.064000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE745:745. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39239E+00 :EFG001: EFG = 0.95696 *10**21 V / m**2 V20 TOT/SRF= 0.82875 -0.02329 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.47848 0.00000 0.00000 -0.47848 0.00000 0.00000 0.00000 -0.47848 0.00000 0.00000 -0.47848 0.00000 0.00000 0.00000 0.95696 0.00000 0.00000 0.95696 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17756E+00 :EFG002: EFG = -4.39253 *10**21 V / m**2 V20 TOT/SRF= -3.80404 -0.01401 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19626 0.00000 0.00000 2.19626 0.00000 0.00000 0.00000 2.19626 0.00000 0.00000 2.19626 0.00000 0.00000 0.00000 -4.39253 0.00000 0.00000 -4.39253 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10543E+00 :EFG003: EFG = -0.04099 *10**21 V / m**2 V20 TOT/SRF= -0.03550 -0.01072 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02050 0.00000 0.00000 0.02050 0.00000 0.00000 0.00000 0.02050 0.00000 0.00000 0.02050 0.00000 0.00000 0.00000 -0.04099 0.00000 0.00000 -0.04099 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51443E+00 :EFG004: EFG = 1.30585 *10**21 V / m**2 V20 TOT/SRF= 1.13090 -0.01522 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65292 0.00000 0.00000 -0.65292 0.00000 0.00000 0.00000 -0.65292 0.00000 0.00000 -0.65292 0.00000 0.00000 0.00000 1.30585 0.00000 0.00000 1.30585 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 794.696 0.000 0.000 794.696 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.398 0.000 0.000 -100.398 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4152408E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4152408E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897237E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897237E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312771E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312771E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105234E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105234E-01 :DEN : DENSITY INTEGRALS = -7306.518798 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51863 0.20506 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28739 -0.51863 -0.76876 v5,v5c,v5x -0.51978 0.20506 -0.72484 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14893 0.74862 -0.59969 v5,v5c,v5x 0.14893 0.74862 -0.59969 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4911824 -3.4911824 -3.4847927 -3.4847927 -3.4817432 :EIG00006: -3.4803308 -2.5413046 -2.5385593 -2.1099223 -2.1097586 :EIG00011: -2.1089578 -2.1089573 -2.1085998 -2.1085998 -2.1085214 :EIG00016: -2.1085214 -2.1071345 -2.1071207 -1.3819293 -1.3255448 :EIG00021: -1.1456757 -1.1456757 -1.1416801 -1.1413641 -1.1413641 :EIG00026: -1.1166032 -0.4273455 -0.3423768 -0.0392871 -0.0392871 :EIG00031: -0.0337587 0.0033277 0.0698987 0.0698987 0.1103324 :EIG00036: 0.1566999 0.1955721 0.1955721 0.2381164 0.2826865 :EIG00041: 0.2826865 0.3500631 0.3760493 0.3983856 0.4221593 :EIG00046: 0.4221593 0.4443803 0.4998991 0.6152419 0.6152419 :EIG00051: 0.6699339 0.6776433 0.7192567 0.7198509 0.7794492 :EIG00056: 0.7976814 0.8168792 0.8669002 0.8669002 0.8748873 :EIG00061: 0.8779408 0.8779408 0.9236197 0.9291681 1.0158663 :EIG00066: 1.0246094 1.0246094 1.1679335 1.2417228 1.2549813 :EIG00071: 1.2549813 1.2789963 1.4460181 1.4484125 1.4512795 :EIG00076: 1.4512795 1.4624722 1.4624722 1.5029132 1.5633092 :EIG00081: 1.6046114 1.6794973 1.7254624 1.7284410 1.7284410 :EIG00086: 1.7946145 1.8117956 1.8117956 1.8269171 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181036 0.227087 2.00000000 :BAN00039: 39 0.206222 0.284129 2.00000000 :BAN00040: 40 0.227407 0.284963 2.00000000 :BAN00041: 41 0.262257 0.316748 2.00000000 :BAN00042: 42 0.284328 0.352616 2.00000000 :BAN00043: 43 0.288192 0.387719 2.00000000 :BAN00044: 44 0.290983 0.398393 2.00000000 :BAN00045: 45 0.347354 0.422645 1.91136961 :BAN00046: 46 0.347354 0.422645 1.87375289 :BAN00047: 47 0.377233 0.508823 0.11834245 :BAN00048: 48 0.377432 0.523186 0.09653506 :BAN00049: 49 0.469040 0.615242 0.00000000 :BAN00050: 50 0.469040 0.615242 0.00000000 :BAN00051: 51 0.659000 0.741082 0.00000000 :BAN00052: 52 0.675984 0.760221 0.00000000 :BAN00053: 53 0.716558 0.785648 0.00000000 Energy to separate low and high energystates: -0.11215 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89885 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49479 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059877 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4425 6.1888 0.0280 2.1280 4.3144 0.0000 1.3097 1.2581 1.1947 2.4263 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0904 -0.3910 6.0631 -3.4465 0.0732 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1661 0.3793 0.1996 6.1155 0.3304 0.0219 0.2469 :VZZ001: EFG INSIDE SPHERE 1 = 1.060376 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788252 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.590910.0138 0.0104 0.5471 1.0439 0.0000 2.0029 2.0048 2.0027 4.0034 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0838 -0.3476 0.0107 -0.5224 9.9573 -2.1086 0.0003 -2.3611 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0871 0.1773 1.5802 0.2035 0.0565 0.3121 0.0101 0.3283 :VZZ002: EFG INSIDE SPHERE 2 = -4.397253 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892881 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0359 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5350 5.6114 -1.1424 0.0056 -0.9328 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0799 0.1782 0.1360 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.027351 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346711 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2816 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1424 5.3196 0.0074 0.0096 0.1442 0.0019 0.1043 :VZZ004: EFG INSIDE SPHERE 4 = 1.326888 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.925144350 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3369532366 = 26.1819271291 sum_i Sigma_oo(i)*n(i)/2= 81.9695539532 *n/2= 81.9692414826 :EORB -0.680933872352 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385365296 Ry :2S 001: 2S -59.310872276 Ry :2PP001: 2P* -51.012963775 Ry :2P 001: 2P -50.095551145 Ry :3S 001: 3S -5.979244706 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 619.568 0.000 0.000 -619.568 :1S 002: 1S -860.211960202 Ry :2S 002: 2S -108.345132218 Ry :2PP002: 2P* -96.701581397 Ry :2P 002: 2P -94.014310690 Ry :3S 002: 3S -13.102544176 Ry :3PP002: 3P* -9.191521376 Ry :3P 002: 3P -8.822485099 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.347 0.000 0.000 97.347 :1S 003: 1S -289.310642525 Ry :2S 003: 2S -29.514692426 Ry :2PP003: 2P* -23.843337383 Ry :2P 003: 2P -23.572301780 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777272727 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.976551 0.000000 14883.112609 14889.089160 :RTO002: 2 39.002501 0.000000 34991.542428 35030.544929 :RTO003: 3 61.133259 0.000000 6037.072200 6098.205459 :RTO004: 4 23.386775 0.000000 439.213044 462.599819 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8244880 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0589430 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7873922 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928811 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467106 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8281385 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0582668 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879869 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929239 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467532 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007328 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005506 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000346 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000324 :DIS : CHARGE DISTANCE ( 0.0007328 for atom 1 spin 1) 0.0003376 :BIG check (qbig,qrms,qtot) 0.244D-03 0.325D-03 0.338D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95682 DISTAN 0.0001904 :CHARG: CLM CHARGE TOTAL 4.31736 DISTAN 0.0001735 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.348D+01 :INFO : Number of Memory Steps 8 Skipping 262 :INFO : Reduction 6.6540 Expected 0.7975 Next 0.1174 All 7.3168 :INFO : Bounds 0.627D-01 0.200D+00 0.852D+00 0.627D-01 :DIRM : MEMORY 8/8 RESCALE 3.480 RED 6.654 PRED 0.797 NEXT 0.117 :INFO : DMIXM and Projections 0.627D-01 0.117D+00 :DIRP : |BROYD|= 0.116D-03 |PRATT|= 0.153D-03 ANGLE= 62.0 DEGREES :DIRB : |BROYD|= 0.218D-03 |PRATT|= 0.481D-03 ANGLE= 55.6 DEGREES MSEC1 MIXING SCHEME WITH 0.063 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8281429 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0582667 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879853 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929233 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467533 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.910588 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.128 0.000 0.000 175.128 partial forces :FOR003: 3.ATOM 3.051 0.000 0.000 -3.051 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.128 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.051 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.128000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.051000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE746:746. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39240E+00 :EFG001: EFG = 0.95941 *10**21 V / m**2 V20 TOT/SRF= 0.83088 -0.02327 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.47971 0.00000 0.00000 -0.47971 0.00000 0.00000 0.00000 -0.47971 0.00000 0.00000 -0.47971 0.00000 0.00000 0.00000 0.95941 0.00000 0.00000 0.95941 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17756E+00 :EFG002: EFG = -4.39350 *10**21 V / m**2 V20 TOT/SRF= -3.80488 -0.01401 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19675 0.00000 0.00000 2.19675 0.00000 0.00000 0.00000 2.19675 0.00000 0.00000 2.19675 0.00000 0.00000 0.00000 -4.39350 0.00000 0.00000 -4.39350 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10542E+00 :EFG003: EFG = -0.04089 *10**21 V / m**2 V20 TOT/SRF= -0.03541 -0.01072 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02045 0.00000 0.00000 0.02045 0.00000 0.00000 0.00000 0.02045 0.00000 0.00000 0.02045 0.00000 0.00000 0.00000 -0.04089 0.00000 0.00000 -0.04089 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51443E+00 :EFG004: EFG = 1.30581 *10**21 V / m**2 V20 TOT/SRF= 1.13086 -0.01522 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65290 0.00000 0.00000 -0.65290 0.00000 0.00000 0.00000 -0.65290 0.00000 0.00000 -0.65290 0.00000 0.00000 0.00000 1.30581 0.00000 0.00000 1.30581 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 794.531 0.000 0.000 794.531 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.469 0.000 0.000 -100.469 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4152138E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4152138E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897052E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897052E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312804E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312804E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105230E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105230E-01 :DEN : DENSITY INTEGRALS = -7306.518666 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51862 0.20505 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28738 -0.51862 -0.76876 v5,v5c,v5x -0.51978 0.20505 -0.72484 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14893 0.74862 -0.59969 v5,v5c,v5x 0.14893 0.74862 -0.59969 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4911783 -3.4911783 -3.4847885 -3.4847885 -3.4817465 :EIG00006: -3.4803342 -2.5413065 -2.5385613 -2.1099218 -2.1097581 :EIG00011: -2.1089572 -2.1089567 -2.1085991 -2.1085991 -2.1085208 :EIG00016: -2.1085208 -2.1071339 -2.1071201 -1.3819321 -1.3255476 :EIG00021: -1.1456775 -1.1456775 -1.1416823 -1.1413659 -1.1413659 :EIG00026: -1.1166054 -0.4273425 -0.3423752 -0.0392898 -0.0392898 :EIG00031: -0.0337607 0.0033250 0.0698958 0.0698958 0.1103342 :EIG00036: 0.1567043 0.1955739 0.1955739 0.2381229 0.2826888 :EIG00041: 0.2826888 0.3500621 0.3760482 0.3983914 0.4221609 :EIG00046: 0.4221609 0.4443863 0.4998995 0.6152418 0.6152418 :EIG00051: 0.6699347 0.6776414 0.7192590 0.7198489 0.7794474 :EIG00056: 0.7976797 0.8168773 0.8668996 0.8668996 0.8748857 :EIG00061: 0.8779395 0.8779395 0.9236191 0.9291696 1.0158658 :EIG00066: 1.0246106 1.0246106 1.1679341 1.2417232 1.2549823 :EIG00071: 1.2549823 1.2789953 1.4460203 1.4484143 1.4512814 :EIG00076: 1.4512814 1.4624717 1.4624717 1.5029126 1.5633104 :EIG00081: 1.6046118 1.6794956 1.7254634 1.7284413 1.7284413 :EIG00086: 1.7946126 1.8117966 1.8117966 1.8269171 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181039 0.227089 2.00000000 :BAN00039: 39 0.206224 0.284130 2.00000000 :BAN00040: 40 0.227411 0.284964 2.00000000 :BAN00041: 41 0.262262 0.316753 2.00000000 :BAN00042: 42 0.284332 0.352615 2.00000000 :BAN00043: 43 0.288193 0.387718 2.00000000 :BAN00044: 44 0.290986 0.398399 2.00000000 :BAN00045: 45 0.347355 0.422647 1.91137343 :BAN00046: 46 0.347355 0.422647 1.87374720 :BAN00047: 47 0.377234 0.508823 0.11834720 :BAN00048: 48 0.377433 0.523187 0.09653217 :BAN00049: 49 0.469043 0.615242 0.00000000 :BAN00050: 50 0.469043 0.615242 0.00000000 :BAN00051: 51 0.658998 0.741081 0.00000000 :BAN00052: 52 0.675982 0.760220 0.00000000 :BAN00053: 53 0.716559 0.785648 0.00000000 Energy to separate low and high energystates: -0.11215 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89885 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49479 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059865 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4425 6.1887 0.0280 2.1280 4.3144 0.0000 1.3097 1.2581 1.1947 2.4263 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0904 -0.3910 6.0631 -3.4465 0.0732 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1661 0.3793 0.1996 6.1155 0.3304 0.0219 0.2469 :VZZ001: EFG INSIDE SPHERE 1 = 1.058217 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788255 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.590910.0138 0.0104 0.5471 1.0439 0.0000 2.0029 2.0048 2.0027 4.0034 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0838 -0.3476 0.0107 -0.5224 9.9573 -2.1086 0.0003 -2.3611 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1773 1.5802 0.2035 0.0565 0.3122 0.0101 0.3283 :VZZ002: EFG INSIDE SPHERE 2 = -4.397372 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892883 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0359 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5350 5.6114 -1.1424 0.0056 -0.9328 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0799 0.1782 0.1360 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.027366 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346713 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2816 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1424 5.3196 0.0074 0.0096 0.1442 0.0019 0.1043 :VZZ004: EFG INSIDE SPHERE 4 = 1.326869 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.925118066 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3369532366 = 26.1819271291 sum_i Sigma_oo(i)*n(i)/2= 81.9695539532 *n/2= 81.9692414826 :EORB -0.680933872352 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385370912 Ry :2S 001: 2S -59.310876356 Ry :2PP001: 2P* -51.012968139 Ry :2P 001: 2P -50.095555482 Ry :3S 001: 3S -5.979243380 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 619.472 0.000 0.000 -619.472 :1S 002: 1S -860.211963001 Ry :2S 002: 2S -108.345133908 Ry :2PP002: 2P* -96.701583306 Ry :2P 002: 2P -94.014312571 Ry :3S 002: 3S -13.102543565 Ry :3PP002: 3P* -9.191520774 Ry :3P 002: 3P -8.822484466 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.398 0.000 0.000 97.398 :1S 003: 1S -289.310642406 Ry :2S 003: 2S -29.514693775 Ry :2PP003: 2P* -23.843338582 Ry :2P 003: 2P -23.572302988 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777277676 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.976512 0.000000 14883.112468 14889.088980 :RTO002: 2 39.002490 0.000000 34991.542608 35030.545098 :RTO003: 3 61.133264 0.000000 6037.072172 6098.205436 :RTO004: 4 23.386783 0.000000 439.213048 462.599830 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8244988 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0589309 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7873952 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928829 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467125 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8281429 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0582667 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879853 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929233 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467533 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007137 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005455 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000335 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000311 :DIS : CHARGE DISTANCE ( 0.0007137 for atom 1 spin 1) 0.0003309 :BIG check (qbig,qrms,qtot) 0.238D-03 0.318D-03 0.331D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95686 DISTAN 0.0001852 :CHARG: CLM CHARGE TOTAL 4.31736 DISTAN 0.0001683 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.340D+01 :INFO : Number of Memory Steps 8 Skipping 263 :INFO : Reduction 0.9716 Expected 0.1174 Next 0.0685 All 0.9707 :INFO : Bounds 0.646D-01 0.200D+00 0.146D+01 0.646D-01 :DIRM : MEMORY 8/8 RESCALE 3.397 RED 0.972 PRED 0.117 NEXT 0.069 :INFO : DMIXM and Projections 0.646D-01 0.685D-01 :DIRP : |BROYD|= 0.505D-03 |PRATT|= 0.150D-03 ANGLE= 122.3 DEGREES :DIRB : |BROYD|= 0.985D-03 |PRATT|= 0.480D-03 ANGLE= 126.8 DEGREES MSEC1 MIXING SCHEME WITH 0.065 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8281087 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0582614 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7880080 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929249 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467514 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.910585 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.059 0.000 0.000 175.059 partial forces :FOR003: 3.ATOM 3.071 0.000 0.000 -3.071 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.059 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.071 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.059000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.071000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE747:747. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39237E+00 :EFG001: EFG = 0.95028 *10**21 V / m**2 V20 TOT/SRF= 0.82297 -0.02335 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.47514 0.00000 0.00000 -0.47514 0.00000 0.00000 0.00000 -0.47514 0.00000 0.00000 -0.47514 0.00000 0.00000 0.00000 0.95028 0.00000 0.00000 0.95028 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17757E+00 :EFG002: EFG = -4.38926 *10**21 V / m**2 V20 TOT/SRF= -3.80121 -0.01401 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19463 0.00000 0.00000 2.19463 0.00000 0.00000 0.00000 2.19463 0.00000 0.00000 2.19463 0.00000 0.00000 0.00000 -4.38926 0.00000 0.00000 -4.38926 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10543E+00 :EFG003: EFG = -0.04123 *10**21 V / m**2 V20 TOT/SRF= -0.03571 -0.01073 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02061 0.00000 0.00000 0.02061 0.00000 0.00000 0.00000 0.02061 0.00000 0.00000 0.02061 0.00000 0.00000 0.00000 -0.04123 0.00000 0.00000 -0.04123 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51444E+00 :EFG004: EFG = 1.30597 *10**21 V / m**2 V20 TOT/SRF= 1.13100 -0.01522 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65298 0.00000 0.00000 -0.65298 0.00000 0.00000 0.00000 -0.65298 0.00000 0.00000 -0.65298 0.00000 0.00000 0.00000 1.30597 0.00000 0.00000 1.30597 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 795.059 0.000 0.000 795.059 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.258 0.000 0.000 -100.258 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153527E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153527E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897934E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897934E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312676E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312676E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105250E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105250E-01 :DEN : DENSITY INTEGRALS = -7306.519739 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51866 0.20506 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28742 -0.51866 -0.76876 v5,v5c,v5x -0.51977 0.20506 -0.72484 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14893 0.74861 -0.59968 v5,v5c,v5x 0.14893 0.74861 -0.59968 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4911966 -3.4911966 -3.4848068 -3.4848068 -3.4817345 :EIG00006: -3.4803221 -2.5413001 -2.5385549 -2.1099114 -2.1097477 :EIG00011: -2.1089471 -2.1089467 -2.1085896 -2.1085896 -2.1085112 :EIG00016: -2.1085112 -2.1071243 -2.1071105 -1.3819224 -1.3255378 :EIG00021: -1.1456714 -1.1456714 -1.1416751 -1.1413599 -1.1413599 :EIG00026: -1.1165981 -0.4273508 -0.3423767 -0.0392803 -0.0392803 :EIG00031: -0.0337536 0.0033346 0.0699057 0.0699057 0.1103282 :EIG00036: 0.1566867 0.1955672 0.1955672 0.2380950 0.2826814 :EIG00041: 0.2826814 0.3500652 0.3760528 0.3983671 0.4221543 :EIG00046: 0.4221543 0.4443601 0.4998990 0.6152441 0.6152441 :EIG00051: 0.6699327 0.6776484 0.7192505 0.7198569 0.7794540 :EIG00056: 0.7976861 0.8168839 0.8669011 0.8669011 0.8748922 :EIG00061: 0.8779443 0.8779443 0.9236220 0.9291634 1.0158683 :EIG00066: 1.0246065 1.0246065 1.1679319 1.2417235 1.2549793 :EIG00071: 1.2549793 1.2789997 1.4460128 1.4484091 1.4512732 :EIG00076: 1.4512732 1.4624742 1.4624742 1.5029148 1.5633069 :EIG00081: 1.6046107 1.6795026 1.7254591 1.7284402 1.7284402 :EIG00086: 1.7946194 1.8117936 1.8117936 1.8269171 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181030 0.227084 2.00000000 :BAN00039: 39 0.206217 0.284125 2.00000000 :BAN00040: 40 0.227398 0.284962 2.00000000 :BAN00041: 41 0.262238 0.316733 2.00000000 :BAN00042: 42 0.284315 0.352616 2.00000000 :BAN00043: 43 0.288186 0.387723 2.00000000 :BAN00044: 44 0.290976 0.398374 2.00000000 :BAN00045: 45 0.347351 0.422640 1.91135770 :BAN00046: 46 0.347351 0.422640 1.87377406 :BAN00047: 47 0.377229 0.508822 0.11832677 :BAN00048: 48 0.377428 0.523184 0.09654147 :BAN00049: 49 0.469031 0.615244 0.00000000 :BAN00050: 50 0.469031 0.615244 0.00000000 :BAN00051: 51 0.659006 0.741083 0.00000000 :BAN00052: 52 0.675989 0.760223 0.00000000 :BAN00053: 53 0.716555 0.785649 0.00000000 Energy to separate low and high energystates: -0.11215 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89884 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49478 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059939 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4425 6.1888 0.0280 2.1280 4.3145 0.0000 1.3096 1.2582 1.1947 2.4262 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0904 -0.3910 6.0631 -3.4465 0.0732 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1661 0.3794 0.1996 6.1156 0.3303 0.0219 0.2469 :VZZ001: EFG INSIDE SPHERE 1 = 1.066926 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788221 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.590910.0138 0.0104 0.5471 1.0439 0.0000 2.0029 2.0048 2.0027 4.0034 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0838 -0.3476 0.0107 -0.5224 9.9573 -2.1086 0.0003 -2.3611 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0871 0.1773 1.5802 0.2035 0.0565 0.3121 0.0101 0.3283 :VZZ002: EFG INSIDE SPHERE 2 = -4.396693 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892876 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0359 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5350 5.6114 -1.1424 0.0056 -0.9328 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0799 0.1782 0.1360 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.027303 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346706 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2816 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1424 5.3196 0.0074 0.0096 0.1442 0.0019 0.1043 :VZZ004: EFG INSIDE SPHERE 4 = 1.326940 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.925017752 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3369532366 = 26.1819271291 sum_i Sigma_oo(i)*n(i)/2= 81.9695539532 *n/2= 81.9692414826 :EORB -0.680933872352 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385357012 Ry :2S 001: 2S -59.310864472 Ry :2PP001: 2P* -51.012955658 Ry :2P 001: 2P -50.095543062 Ry :3S 001: 3S -5.979250188 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 619.774 0.000 0.000 -619.774 :1S 002: 1S -860.211935558 Ry :2S 002: 2S -108.345112193 Ry :2PP002: 2P* -96.701560511 Ry :2P 002: 2P -94.014289916 Ry :3S 002: 3S -13.102533284 Ry :3PP002: 3P* -9.191510503 Ry :3P 002: 3P -8.822474369 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.252 0.000 0.000 97.252 :1S 003: 1S -289.310645740 Ry :2S 003: 2S -29.514690606 Ry :2PP003: 2P* -23.843336081 Ry :2P 003: 2P -23.572300447 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777259684 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.976694 0.000000 14883.113054 14889.089748 :RTO002: 2 39.002350 0.000000 34991.541784 35030.544134 :RTO003: 3 61.133253 0.000000 6037.072293 6098.205546 :RTO004: 4 23.386757 0.000000 439.213031 462.599787 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8244446 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0590049 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7873618 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928761 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467059 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8281087 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0582614 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7880080 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929249 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467514 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008034 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005991 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000395 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000355 :DIS : CHARGE DISTANCE ( 0.0008034 for atom 1 spin 1) 0.0003694 :BIG check (qbig,qrms,qtot) 0.268D-03 0.355D-03 0.369D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95673 DISTAN 0.0002161 :CHARG: CLM CHARGE TOTAL 4.31736 DISTAN 0.0001933 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.332D+01 :INFO : Number of Memory Steps 8 Skipping 264 :INFO : Reduction 1.1574 Expected 0.0685 Next 0.0734 All 1.1499 :INFO : Bounds 0.562D-01 0.200D+00 0.136D+01 0.562D-01 :DIRM : MEMORY 8/8 RESCALE 3.320 RED 1.157 PRED 0.069 NEXT 0.073 :INFO : DMIXM and Projections 0.562D-01 0.734D-01 :DIRP : |BROYD|= 0.549D-04 |PRATT|= 0.149D-03 ANGLE= 107.3 DEGREES :DIRB : |BROYD|= 0.194D-03 |PRATT|= 0.479D-03 ANGLE= 133.4 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8280965 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0582560 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7880194 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929245 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467518 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.910599 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.285 0.000 0.000 175.285 partial forces :FOR003: 3.ATOM 3.006 0.000 0.000 -3.006 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.285 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.006 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.285000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.006000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE748:748. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39236E+00 :EFG001: EFG = 0.94841 *10**21 V / m**2 V20 TOT/SRF= 0.82134 -0.02336 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.47420 0.00000 0.00000 -0.47420 0.00000 0.00000 0.00000 -0.47420 0.00000 0.00000 -0.47420 0.00000 0.00000 0.00000 0.94841 0.00000 0.00000 0.94841 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17757E+00 :EFG002: EFG = -4.38876 *10**21 V / m**2 V20 TOT/SRF= -3.80078 -0.01400 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19438 0.00000 0.00000 2.19438 0.00000 0.00000 0.00000 2.19438 0.00000 0.00000 2.19438 0.00000 0.00000 0.00000 -4.38876 0.00000 0.00000 -4.38876 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10543E+00 :EFG003: EFG = -0.04114 *10**21 V / m**2 V20 TOT/SRF= -0.03563 -0.01072 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02057 0.00000 0.00000 0.02057 0.00000 0.00000 0.00000 0.02057 0.00000 0.00000 0.02057 0.00000 0.00000 0.00000 -0.04114 0.00000 0.00000 -0.04114 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51444E+00 :EFG004: EFG = 1.30592 *10**21 V / m**2 V20 TOT/SRF= 1.13096 -0.01523 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65296 0.00000 0.00000 -0.65296 0.00000 0.00000 0.00000 -0.65296 0.00000 0.00000 -0.65296 0.00000 0.00000 0.00000 1.30592 0.00000 0.00000 1.30592 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 795.003 0.000 0.000 795.003 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.208 0.000 0.000 -100.208 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153565E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153565E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897946E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897946E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312700E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312700E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105255E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105255E-01 :DEN : DENSITY INTEGRALS = -7306.520460 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51867 0.20506 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28742 -0.51867 -0.76875 v5,v5c,v5x -0.51977 0.20506 -0.72484 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14893 0.74861 -0.59968 v5,v5c,v5x 0.14893 0.74861 -0.59968 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4911995 -3.4911995 -3.4848096 -3.4848096 -3.4817316 :EIG00006: -3.4803192 -2.5412993 -2.5385541 -2.1099022 -2.1097385 :EIG00011: -2.1089379 -2.1089375 -2.1085807 -2.1085807 -2.1085023 :EIG00016: -2.1085023 -2.1071156 -2.1071018 -1.3819229 -1.3255385 :EIG00021: -1.1456704 -1.1456704 -1.1416748 -1.1413588 -1.1413588 :EIG00026: -1.1165979 -0.4273499 -0.3423745 -0.0392808 -0.0392808 :EIG00031: -0.0337539 0.0033342 0.0699049 0.0699049 0.1103281 :EIG00036: 0.1566843 0.1955671 0.1955671 0.2380907 0.2826817 :EIG00041: 0.2826817 0.3500661 0.3760539 0.3983632 0.4221538 :EIG00046: 0.4221538 0.4443561 0.4998993 0.6152457 0.6152457 :EIG00051: 0.6699330 0.6776492 0.7192494 0.7198574 0.7794552 :EIG00056: 0.7976866 0.8168851 0.8669010 0.8669010 0.8748930 :EIG00061: 0.8779450 0.8779450 0.9236229 0.9291634 1.0158691 :EIG00066: 1.0246064 1.0246064 1.1679311 1.2417238 1.2549798 :EIG00071: 1.2549798 1.2790011 1.4460127 1.4484095 1.4512721 :EIG00076: 1.4512721 1.4624750 1.4624750 1.5029145 1.5633067 :EIG00081: 1.6046102 1.6795026 1.7254581 1.7284401 1.7284401 :EIG00086: 1.7946199 1.8117941 1.8117941 1.8269173 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181029 0.227084 2.00000000 :BAN00039: 39 0.206217 0.284125 2.00000000 :BAN00040: 40 0.227397 0.284963 2.00000000 :BAN00041: 41 0.262235 0.316731 2.00000000 :BAN00042: 42 0.284313 0.352616 2.00000000 :BAN00043: 43 0.288185 0.387724 2.00000000 :BAN00044: 44 0.290976 0.398370 2.00000000 :BAN00045: 45 0.347351 0.422640 1.91135452 :BAN00046: 46 0.347351 0.422640 1.87377858 :BAN00047: 47 0.377229 0.508822 0.11832373 :BAN00048: 48 0.377428 0.523184 0.09654317 :BAN00049: 49 0.469030 0.615246 0.00000000 :BAN00050: 50 0.469030 0.615246 0.00000000 :BAN00051: 51 0.659007 0.741083 0.00000000 :BAN00052: 52 0.675990 0.760223 0.00000000 :BAN00053: 53 0.716555 0.785649 0.00000000 Energy to separate low and high energystates: -0.11215 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89884 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49478 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059955 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4425 6.1888 0.0280 2.1280 4.3145 0.0000 1.3096 1.2582 1.1947 2.4262 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0904 -0.3910 6.0631 -3.4465 0.0732 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1661 0.3794 0.1996 6.1156 0.3303 0.0219 0.2469 :VZZ001: EFG INSIDE SPHERE 1 = 1.068634 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788207 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.590910.0138 0.0104 0.5471 1.0438 0.0000 2.0029 2.0048 2.0027 4.0034 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0838 -0.3476 0.0107 -0.5224 9.9573 -2.1086 0.0003 -2.3611 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0871 0.1772 1.5802 0.2035 0.0565 0.3121 0.0101 0.3283 :VZZ002: EFG INSIDE SPHERE 2 = -4.396707 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892875 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0359 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5350 5.6114 -1.1424 0.0056 -0.9328 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0799 0.1782 0.1360 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.027274 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346708 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2816 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1424 5.3196 0.0074 0.0096 0.1442 0.0019 0.1043 :VZZ004: EFG INSIDE SPHERE 4 = 1.326928 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.924859263 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3369532366 = 26.1819271291 sum_i Sigma_oo(i)*n(i)/2= 81.9695539532 *n/2= 81.9692414826 :EORB -0.680933872352 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385345124 Ry :2S 001: 2S -59.310858113 Ry :2PP001: 2P* -51.012948526 Ry :2P 001: 2P -50.095536000 Ry :3S 001: 3S -5.979250924 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 619.739 0.000 0.000 -619.739 :1S 002: 1S -860.211923292 Ry :2S 002: 2S -108.345100913 Ry :2PP002: 2P* -96.701549096 Ry :2P 002: 2P -94.014278520 Ry :3S 002: 3S -13.102523849 Ry :3PP002: 3P* -9.191501135 Ry :3P 002: 3P -8.822465056 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.211 0.000 0.000 97.211 :1S 003: 1S -289.310641428 Ry :2S 003: 2S -29.514689002 Ry :2PP003: 2P* -23.843334209 Ry :2P 003: 2P -23.572298591 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777265279 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.976729 0.000000 14883.112868 14889.089598 :RTO002: 2 39.002236 0.000000 34991.541669 35030.543904 :RTO003: 3 61.133248 0.000000 6037.072276 6098.205524 :RTO004: 4 23.386770 0.000000 439.213041 462.599811 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8244383 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0590217 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7873473 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928750 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467078 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8280965 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0582560 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7880194 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929245 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467518 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008220 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006191 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000402 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000335 :DIS : CHARGE DISTANCE ( 0.0008220 for atom 1 spin 1) 0.0003787 :BIG check (qbig,qrms,qtot) 0.274D-03 0.364D-03 0.379D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95671 DISTAN 0.0002196 :CHARG: CLM CHARGE TOTAL 4.31736 DISTAN 0.0001993 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.325D+01 :INFO : Number of Memory Steps 8 Skipping 265 :INFO : Reduction 1.0238 Expected 0.0734 Next 0.0544 All 1.0297 :INFO : Bounds 0.545D-01 0.200D+00 0.184D+01 0.545D-01 :DIRM : MEMORY 8/8 RESCALE 3.252 RED 1.024 PRED 0.073 NEXT 0.054 :INFO : DMIXM and Projections 0.545D-01 0.544D-01 :DIRP : |BROYD|= 0.108D-03 |PRATT|= 0.144D-03 ANGLE= 78.3 DEGREES :DIRB : |BROYD|= 0.384D-03 |PRATT|= 0.478D-03 ANGLE= 47.7 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8281173 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0582658 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879997 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929250 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467509 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.910602 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.264 0.000 0.000 175.264 partial forces :FOR003: 3.ATOM 2.997 0.000 0.000 -2.997 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.264 partial forces :FCA003: 3.ATOM 0.000 0.000 -2.997 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.264000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -2.997000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE749:749. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39237E+00 :EFG001: EFG = 0.95262 *10**21 V / m**2 V20 TOT/SRF= 0.82499 -0.02335 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.47631 0.00000 0.00000 -0.47631 0.00000 0.00000 0.00000 -0.47631 0.00000 0.00000 -0.47631 0.00000 0.00000 0.00000 0.95262 0.00000 0.00000 0.95262 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17757E+00 :EFG002: EFG = -4.38962 *10**21 V / m**2 V20 TOT/SRF= -3.80152 -0.01401 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19481 0.00000 0.00000 2.19481 0.00000 0.00000 0.00000 2.19481 0.00000 0.00000 2.19481 0.00000 0.00000 0.00000 -4.38962 0.00000 0.00000 -4.38962 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10543E+00 :EFG003: EFG = -0.04132 *10**21 V / m**2 V20 TOT/SRF= -0.03578 -0.01073 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02066 0.00000 0.00000 0.02066 0.00000 0.00000 0.00000 0.02066 0.00000 0.00000 0.02066 0.00000 0.00000 0.00000 -0.04132 0.00000 0.00000 -0.04132 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51443E+00 :EFG004: EFG = 1.30602 *10**21 V / m**2 V20 TOT/SRF= 1.13105 -0.01522 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65301 0.00000 0.00000 -0.65301 0.00000 0.00000 0.00000 -0.65301 0.00000 0.00000 -0.65301 0.00000 0.00000 0.00000 1.30602 0.00000 0.00000 1.30602 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 795.085 0.000 0.000 795.085 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.308 0.000 0.000 -100.308 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153554E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153554E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897961E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897961E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312651E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312651E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105247E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105247E-01 :DEN : DENSITY INTEGRALS = -7306.519182 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51866 0.20506 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28741 -0.51866 -0.76876 v5,v5c,v5x -0.51977 0.20506 -0.72484 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14893 0.74861 -0.59968 v5,v5c,v5x 0.14893 0.74861 -0.59968 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4911929 -3.4911929 -3.4848031 -3.4848031 -3.4817380 :EIG00006: -3.4803256 -2.5413016 -2.5385564 -2.1099178 -2.1097541 :EIG00011: -2.1089535 -2.1089531 -2.1085956 -2.1085956 -2.1085172 :EIG00016: -2.1085172 -2.1071302 -2.1071164 -1.3819222 -1.3255373 :EIG00021: -1.1456732 -1.1456732 -1.1416761 -1.1413616 -1.1413616 :EIG00026: -1.1165989 -0.4273507 -0.3423778 -0.0392801 -0.0392801 :EIG00031: -0.0337535 0.0033347 0.0699062 0.0699062 0.1103287 :EIG00036: 0.1566898 0.1955676 0.1955676 0.2381002 0.2826816 :EIG00041: 0.2826816 0.3500642 0.3760516 0.3983719 0.4221549 :EIG00046: 0.4221549 0.4443650 0.4998991 0.6152429 0.6152429 :EIG00051: 0.6699328 0.6776474 0.7192522 0.7198562 0.7794522 :EIG00056: 0.7976852 0.8168820 0.8669009 0.8669009 0.8748913 :EIG00061: 0.8779434 0.8779434 0.9236211 0.9291635 1.0158673 :EIG00066: 1.0246070 1.0246070 1.1679330 1.2417237 1.2549789 :EIG00071: 1.2549789 1.2789981 1.4460135 1.4484092 1.4512745 :EIG00076: 1.4512745 1.4624735 1.4624735 1.5029151 1.5633073 :EIG00081: 1.6046111 1.6795024 1.7254602 1.7284403 1.7284403 :EIG00086: 1.7946184 1.8117934 1.8117934 1.8269168 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181030 0.227084 2.00000000 :BAN00039: 39 0.206217 0.284126 2.00000000 :BAN00040: 40 0.227400 0.284962 2.00000000 :BAN00041: 41 0.262243 0.316737 2.00000000 :BAN00042: 42 0.284318 0.352615 2.00000000 :BAN00043: 43 0.288187 0.387722 2.00000000 :BAN00044: 44 0.290978 0.398379 2.00000000 :BAN00045: 45 0.347351 0.422641 1.91136176 :BAN00046: 46 0.347351 0.422641 1.87376939 :BAN00047: 47 0.377230 0.508822 0.11833011 :BAN00048: 48 0.377429 0.523184 0.09653875 :BAN00049: 49 0.469033 0.615243 0.00000000 :BAN00050: 50 0.469033 0.615243 0.00000000 :BAN00051: 51 0.659005 0.741083 0.00000000 :BAN00052: 52 0.675988 0.760222 0.00000000 :BAN00053: 53 0.716556 0.785649 0.00000000 Energy to separate low and high energystates: -0.11215 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89885 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49478 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059924 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4425 6.1888 0.0280 2.1280 4.3144 0.0000 1.3097 1.2582 1.1947 2.4263 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0904 -0.3910 6.0631 -3.4465 0.0732 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1661 0.3794 0.1996 6.1156 0.3303 0.0219 0.2469 :VZZ001: EFG INSIDE SPHERE 1 = 1.064778 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788233 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.590910.0138 0.0104 0.5471 1.0439 0.0000 2.0029 2.0048 2.0027 4.0034 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0838 -0.3476 0.0107 -0.5224 9.9573 -2.1086 0.0003 -2.3611 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0871 0.1773 1.5802 0.2035 0.0565 0.3121 0.0101 0.3283 :VZZ002: EFG INSIDE SPHERE 2 = -4.396676 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892878 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0359 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5350 5.6114 -1.1424 0.0056 -0.9328 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0799 0.1782 0.1360 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.027334 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346704 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2816 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1424 5.3196 0.0075 0.0096 0.1442 0.0019 0.1043 :VZZ004: EFG INSIDE SPHERE 4 = 1.326948 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.925116153 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3369532366 = 26.1819271291 sum_i Sigma_oo(i)*n(i)/2= 81.9695539532 *n/2= 81.9692414826 :EORB -0.680933872352 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385369313 Ry :2S 001: 2S -59.310870726 Ry :2PP001: 2P* -51.012962750 Ry :2P 001: 2P -50.095550079 Ry :3S 001: 3S -5.979249105 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 619.791 0.000 0.000 -619.791 :1S 002: 1S -860.211943787 Ry :2S 002: 2S -108.345119801 Ry :2PP002: 2P* -96.701568192 Ry :2P 002: 2P -94.014297586 Ry :3S 002: 3S -13.102539839 Ry :3PP002: 3P* -9.191517002 Ry :3P 002: 3P -8.822480829 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.294 0.000 0.000 97.294 :1S 003: 1S -289.310651214 Ry :2S 003: 2S -29.514693155 Ry :2PP003: 2P* -23.843338922 Ry :2P 003: 2P -23.572303271 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777253646 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.976661 0.000000 14883.113249 14889.089910 :RTO002: 2 39.002425 0.000000 34991.541860 35030.544286 :RTO003: 3 61.133261 0.000000 6037.072315 6098.205576 :RTO004: 4 23.386742 0.000000 439.213019 462.599761 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8244529 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0589900 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7873729 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928778 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467038 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8281173 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0582658 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879997 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929250 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467509 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007869 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005845 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000384 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000395 :DIS : CHARGE DISTANCE ( 0.0007869 for atom 1 spin 1) 0.0003623 :BIG check (qbig,qrms,qtot) 0.262D-03 0.347D-03 0.362D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95674 DISTAN 0.0002141 :CHARG: CLM CHARGE TOTAL 4.31736 DISTAN 0.0001877 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.318D+01 :INFO : Number of Memory Steps 8 Skipping 266 :INFO : Reduction 0.9586 Expected 0.0544 Next 0.0437 All 0.9450 :INFO : Bounds 0.577D-01 0.200D+00 0.229D+01 0.577D-01 :DIRM : MEMORY 8/8 RESCALE 3.183 RED 0.959 PRED 0.054 NEXT 0.044 :INFO : DMIXM and Projections 0.577D-01 0.437D-01 :DIRP : |BROYD|= 0.561D-04 |PRATT|= 0.145D-03 ANGLE= 42.8 DEGREES :DIRB : |BROYD|= 0.132D-03 |PRATT|= 0.477D-03 ANGLE= 54.1 DEGREES MSEC1 MIXING SCHEME WITH 0.058 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8281284 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0582697 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879907 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929255 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467498 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.910596 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.294 0.000 0.000 175.294 partial forces :FOR003: 3.ATOM 3.014 0.000 0.000 -3.014 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.294 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.014 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.294000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.014000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE750:750. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39237E+00 :EFG001: EFG = 0.95233 *10**21 V / m**2 V20 TOT/SRF= 0.82474 -0.02334 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.47617 0.00000 0.00000 -0.47617 0.00000 0.00000 0.00000 -0.47617 0.00000 0.00000 -0.47617 0.00000 0.00000 0.00000 0.95233 0.00000 0.00000 0.95233 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17756E+00 :EFG002: EFG = -4.39059 *10**21 V / m**2 V20 TOT/SRF= -3.80236 -0.01402 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19529 0.00000 0.00000 2.19529 0.00000 0.00000 0.00000 2.19529 0.00000 0.00000 2.19529 0.00000 0.00000 0.00000 -4.39059 0.00000 0.00000 -4.39059 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10543E+00 :EFG003: EFG = -0.04129 *10**21 V / m**2 V20 TOT/SRF= -0.03576 -0.01073 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02065 0.00000 0.00000 0.02065 0.00000 0.00000 0.00000 0.02065 0.00000 0.00000 0.02065 0.00000 0.00000 0.00000 -0.04129 0.00000 0.00000 -0.04129 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51443E+00 :EFG004: EFG = 1.30602 *10**21 V / m**2 V20 TOT/SRF= 1.13104 -0.01522 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65301 0.00000 0.00000 -0.65301 0.00000 0.00000 0.00000 -0.65301 0.00000 0.00000 -0.65301 0.00000 0.00000 0.00000 1.30602 0.00000 0.00000 1.30602 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 795.093 0.000 0.000 795.093 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.397 0.000 0.000 -100.397 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153334E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153334E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897793E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897793E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312665E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312665E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105243E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105243E-01 :DEN : DENSITY INTEGRALS = -7306.518502 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51865 0.20506 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28741 -0.51865 -0.76876 v5,v5c,v5x -0.51977 0.20506 -0.72484 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14893 0.74861 -0.59968 v5,v5c,v5x 0.14893 0.74861 -0.59968 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4911944 -3.4911944 -3.4848046 -3.4848046 -3.4817368 :EIG00006: -3.4803244 -2.5413009 -2.5385556 -2.1099256 -2.1097619 :EIG00011: -2.1089613 -2.1089608 -2.1086032 -2.1086032 -2.1085248 :EIG00016: -2.1085248 -2.1071377 -2.1071239 -1.3819234 -1.3255387 :EIG00021: -1.1456725 -1.1456725 -1.1416754 -1.1413609 -1.1413609 :EIG00026: -1.1165983 -0.4273519 -0.3423799 -0.0392810 -0.0392810 :EIG00031: -0.0337546 0.0033334 0.0699049 0.0699049 0.1103285 :EIG00036: 0.1566894 0.1955677 0.1955677 0.2380999 0.2826812 :EIG00041: 0.2826812 0.3500651 0.3760519 0.3983708 0.4221552 :EIG00046: 0.4221552 0.4443640 0.4998983 0.6152417 0.6152417 :EIG00051: 0.6699323 0.6776473 0.7192514 0.7198557 0.7794526 :EIG00056: 0.7976853 0.8168823 0.8669013 0.8669013 0.8748908 :EIG00061: 0.8779436 0.8779436 0.9236211 0.9291645 1.0158678 :EIG00066: 1.0246064 1.0246064 1.1679327 1.2417227 1.2549787 :EIG00071: 1.2549787 1.2789980 1.4460128 1.4484088 1.4512752 :EIG00076: 1.4512752 1.4624729 1.4624729 1.5029151 1.5633073 :EIG00081: 1.6046116 1.6795024 1.7254607 1.7284404 1.7284404 :EIG00086: 1.7946188 1.8117929 1.8117929 1.8269170 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181030 0.227083 2.00000000 :BAN00039: 39 0.206217 0.284126 2.00000000 :BAN00040: 40 0.227399 0.284961 2.00000000 :BAN00041: 41 0.262243 0.316737 2.00000000 :BAN00042: 42 0.284319 0.352616 2.00000000 :BAN00043: 43 0.288187 0.387722 2.00000000 :BAN00044: 44 0.290977 0.398378 2.00000000 :BAN00045: 45 0.347352 0.422641 1.91135975 :BAN00046: 46 0.347352 0.422641 1.87376839 :BAN00047: 47 0.377230 0.508821 0.11833077 :BAN00048: 48 0.377429 0.523183 0.09654108 :BAN00049: 49 0.469032 0.615242 0.00000000 :BAN00050: 50 0.469032 0.615242 0.00000000 :BAN00051: 51 0.659005 0.741083 0.00000000 :BAN00052: 52 0.675988 0.760222 0.00000000 :BAN00053: 53 0.716555 0.785649 0.00000000 Energy to separate low and high energystates: -0.11215 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89885 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49478 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059915 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4425 6.1888 0.0280 2.1280 4.3144 0.0000 1.3097 1.2582 1.1947 2.4263 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0904 -0.3910 6.0631 -3.4465 0.0732 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1661 0.3794 0.1996 6.1156 0.3303 0.0219 0.2469 :VZZ001: EFG INSIDE SPHERE 1 = 1.065583 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788243 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.590910.0138 0.0104 0.5471 1.0439 0.0000 2.0029 2.0048 2.0027 4.0034 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0838 -0.3476 0.0107 -0.5224 9.9573 -2.1086 0.0003 -2.3611 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0871 0.1772 1.5802 0.2035 0.0565 0.3121 0.0101 0.3283 :VZZ002: EFG INSIDE SPHERE 2 = -4.396729 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892877 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0359 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5350 5.6114 -1.1424 0.0056 -0.9328 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0799 0.1782 0.1360 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.027348 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346706 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2816 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1424 5.3196 0.0075 0.0096 0.1442 0.0019 0.1043 :VZZ004: EFG INSIDE SPHERE 4 = 1.326950 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.925293414 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3369532366 = 26.1819271291 sum_i Sigma_oo(i)*n(i)/2= 81.9695539532 *n/2= 81.9692414826 :EORB -0.680933872352 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385378691 Ry :2S 001: 2S -59.310877226 Ry :2PP001: 2P* -51.012969691 Ry :2P 001: 2P -50.095556980 Ry :3S 001: 3S -5.979249949 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 619.798 0.000 0.000 -619.798 :1S 002: 1S -860.211956618 Ry :2S 002: 2S -108.345131133 Ry :2PP002: 2P* -96.701579791 Ry :2P 002: 2P -94.014309150 Ry :3S 002: 3S -13.102547829 Ry :3PP002: 3P* -9.191524951 Ry :3P 002: 3P -8.822488710 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.356 0.000 0.000 97.356 :1S 003: 1S -289.310649695 Ry :2S 003: 2S -29.514691821 Ry :2PP003: 2P* -23.843337561 Ry :2P 003: 2P -23.572301912 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777257731 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.976632 0.000000 14883.113240 14889.089873 :RTO002: 2 39.002526 0.000000 34991.542060 35030.544586 :RTO003: 3 61.133252 0.000000 6037.072300 6098.205553 :RTO004: 4 23.386753 0.000000 439.213022 462.599776 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8244486 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0589810 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7873831 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928768 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467059 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8281284 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0582697 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879907 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929255 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467498 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007699 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005689 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000390 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000351 :DIS : CHARGE DISTANCE ( 0.0007699 for atom 1 spin 1) 0.0003532 :BIG check (qbig,qrms,qtot) 0.257D-03 0.339D-03 0.353D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95676 DISTAN 0.0002094 :CHARG: CLM CHARGE TOTAL 4.31736 DISTAN 0.0001846 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.312D+01 :INFO : Number of Memory Steps 8 Skipping 267 :INFO : Reduction 0.9806 Expected 0.0437 Next 0.0433 All 0.9826 :INFO : Bounds 0.587D-01 0.200D+00 0.231D+01 0.587D-01 :DIRM : MEMORY 8/8 RESCALE 3.120 RED 0.981 PRED 0.044 NEXT 0.043 :INFO : DMIXM and Projections 0.587D-01 0.433D-01 :DIRP : |BROYD|= 0.376D-04 |PRATT|= 0.141D-03 ANGLE= 47.4 DEGREES :DIRB : |BROYD|= 0.972D-04 |PRATT|= 0.476D-03 ANGLE= 42.6 DEGREES MSEC1 MIXING SCHEME WITH 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8281340 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0582728 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879858 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929255 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467489 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.910594 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.295 0.000 0.000 175.295 partial forces :FOR003: 3.ATOM 3.041 0.000 0.000 -3.041 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.295 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.041 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.295000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.041000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE751:751. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39238E+00 :EFG001: EFG = 0.95302 *10**21 V / m**2 V20 TOT/SRF= 0.82534 -0.02334 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.47651 0.00000 0.00000 -0.47651 0.00000 0.00000 0.00000 -0.47651 0.00000 0.00000 -0.47651 0.00000 0.00000 0.00000 0.95302 0.00000 0.00000 0.95302 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17756E+00 :EFG002: EFG = -4.39137 *10**21 V / m**2 V20 TOT/SRF= -3.80304 -0.01402 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19569 0.00000 0.00000 2.19569 0.00000 0.00000 0.00000 2.19569 0.00000 0.00000 2.19569 0.00000 0.00000 0.00000 -4.39137 0.00000 0.00000 -4.39137 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10543E+00 :EFG003: EFG = -0.04127 *10**21 V / m**2 V20 TOT/SRF= -0.03574 -0.01073 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02063 0.00000 0.00000 0.02063 0.00000 0.00000 0.00000 0.02063 0.00000 0.00000 0.02063 0.00000 0.00000 0.00000 -0.04127 0.00000 0.00000 -0.04127 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51443E+00 :EFG004: EFG = 1.30602 *10**21 V / m**2 V20 TOT/SRF= 1.13105 -0.01522 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65301 0.00000 0.00000 -0.65301 0.00000 0.00000 0.00000 -0.65301 0.00000 0.00000 -0.65301 0.00000 0.00000 0.00000 1.30602 0.00000 0.00000 1.30602 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 795.052 0.000 0.000 795.052 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.472 0.000 0.000 -100.472 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153201E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153201E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897691E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897691E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312675E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312675E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105240E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105240E-01 :DEN : DENSITY INTEGRALS = -7306.518154 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51865 0.20506 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28741 -0.51865 -0.76876 v5,v5c,v5x -0.51978 0.20506 -0.72484 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14893 0.74861 -0.59968 v5,v5c,v5x 0.14893 0.74861 -0.59968 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4911932 -3.4911932 -3.4848034 -3.4848034 -3.4817362 :EIG00006: -3.4803239 -2.5413018 -2.5385566 -2.1099285 -2.1097648 :EIG00011: -2.1089642 -2.1089637 -2.1086059 -2.1086059 -2.1085275 :EIG00016: -2.1085275 -2.1071404 -2.1071266 -1.3819254 -1.3255408 :EIG00021: -1.1456735 -1.1456735 -1.1416762 -1.1413619 -1.1413619 :EIG00026: -1.1165992 -0.4273510 -0.3423800 -0.0392830 -0.0392830 :EIG00031: -0.0337563 0.0033314 0.0699029 0.0699029 0.1103294 :EIG00036: 0.1566911 0.1955690 0.1955690 0.2381024 0.2826824 :EIG00041: 0.2826824 0.3500662 0.3760523 0.3983727 0.4221565 :EIG00046: 0.4221565 0.4443659 0.4998981 0.6152415 0.6152415 :EIG00051: 0.6699325 0.6776465 0.7192520 0.7198549 0.7794515 :EIG00056: 0.7976845 0.8168813 0.8669011 0.8669011 0.8748899 :EIG00061: 0.8779429 0.8779429 0.9236207 0.9291656 1.0158678 :EIG00066: 1.0246067 1.0246067 1.1679329 1.2417227 1.2549788 :EIG00071: 1.2549788 1.2789972 1.4460135 1.4484095 1.4512765 :EIG00076: 1.4512765 1.4624723 1.4624723 1.5029151 1.5633080 :EIG00081: 1.6046120 1.6795019 1.7254614 1.7284406 1.7284406 :EIG00086: 1.7946177 1.8117930 1.8117930 1.8269174 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181031 0.227084 2.00000000 :BAN00039: 39 0.206219 0.284127 2.00000000 :BAN00040: 40 0.227401 0.284962 2.00000000 :BAN00041: 41 0.262245 0.316739 2.00000000 :BAN00042: 42 0.284321 0.352617 2.00000000 :BAN00043: 43 0.288189 0.387722 2.00000000 :BAN00044: 44 0.290978 0.398380 2.00000000 :BAN00045: 45 0.347353 0.422643 1.91135973 :BAN00046: 46 0.347353 0.422643 1.87376596 :BAN00047: 47 0.377232 0.508821 0.11833253 :BAN00048: 48 0.377431 0.523184 0.09654178 :BAN00049: 49 0.469034 0.615242 0.00000000 :BAN00050: 50 0.469034 0.615242 0.00000000 :BAN00051: 51 0.659004 0.741083 0.00000000 :BAN00052: 52 0.675988 0.760222 0.00000000 :BAN00053: 53 0.716556 0.785649 0.00000000 Energy to separate low and high energystates: -0.11215 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89885 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49478 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059903 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4425 6.1888 0.0280 2.1280 4.3144 0.0000 1.3097 1.2582 1.1947 2.4262 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0904 -0.3910 6.0631 -3.4465 0.0732 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1661 0.3794 0.1996 6.1156 0.3304 0.0219 0.2469 :VZZ001: EFG INSIDE SPHERE 1 = 1.065424 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788249 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.590910.0138 0.0104 0.5471 1.0439 0.0000 2.0029 2.0048 2.0027 4.0034 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0838 -0.3476 0.0107 -0.5224 9.9573 -2.1086 0.0003 -2.3611 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0871 0.1772 1.5802 0.2035 0.0565 0.3121 0.0101 0.3283 :VZZ002: EFG INSIDE SPHERE 2 = -4.396780 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892878 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0359 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5350 5.6114 -1.1424 0.0056 -0.9328 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0799 0.1782 0.1360 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.027367 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346708 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2816 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1424 5.3196 0.0075 0.0096 0.1442 0.0019 0.1043 :VZZ004: EFG INSIDE SPHERE 4 = 1.326939 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.925349606 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3369532366 = 26.1819271291 sum_i Sigma_oo(i)*n(i)/2= 81.9695539532 *n/2= 81.9692414826 :EORB -0.680933872352 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385387413 Ry :2S 001: 2S -59.310882416 Ry :2PP001: 2P* -51.012975404 Ry :2P 001: 2P -50.095562644 Ry :3S 001: 3S -5.979249195 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 619.776 0.000 0.000 -619.776 :1S 002: 1S -860.211961634 Ry :2S 002: 2S -108.345135427 Ry :2PP002: 2P* -96.701584209 Ry :2P 002: 2P -94.014313551 Ry :3S 002: 3S -13.102550728 Ry :3PP002: 3P* -9.191527831 Ry :3P 002: 3P -8.822491563 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.412 0.000 0.000 97.412 :1S 003: 1S -289.310650957 Ry :2S 003: 2S -29.514692737 Ry :2PP003: 2P* -23.843338509 Ry :2P 003: 2P -23.572302858 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777260904 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.976603 0.000000 14883.113249 14889.089852 :RTO002: 2 39.002564 0.000000 34991.542177 35030.544741 :RTO003: 3 61.133254 0.000000 6037.072294 6098.205548 :RTO004: 4 23.386760 0.000000 439.213023 462.599783 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8244547 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0589689 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7873895 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928776 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467077 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8281340 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0582728 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879858 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929255 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467489 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007540 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005592 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000382 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000324 :DIS : CHARGE DISTANCE ( 0.0007540 for atom 1 spin 1) 0.0003460 :BIG check (qbig,qrms,qtot) 0.251D-03 0.332D-03 0.346D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95679 DISTAN 0.0002062 :CHARG: CLM CHARGE TOTAL 4.31736 DISTAN 0.0001814 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.306D+01 :INFO : Number of Memory Steps 8 Skipping 268 :INFO : Reduction 0.9837 Expected 0.0433 Next 0.0440 All 0.9829 :INFO : Bounds 0.598D-01 0.200D+00 0.227D+01 0.598D-01 :DIRM : MEMORY 8/8 RESCALE 3.064 RED 0.984 PRED 0.043 NEXT 0.044 :INFO : DMIXM and Projections 0.598D-01 0.440D-01 :DIRP : |BROYD|= 0.196D-04 |PRATT|= 0.139D-03 ANGLE= 138.6 DEGREES :DIRB : |BROYD|= 0.543D-04 |PRATT|= 0.475D-03 ANGLE= 143.9 DEGREES MSEC1 MIXING SCHEME WITH 0.060 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8281318 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0582714 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879878 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929256 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467493 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.910592 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.276 0.000 0.000 175.276 partial forces :FOR003: 3.ATOM 3.060 0.000 0.000 -3.060 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.276 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.060 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.276000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.060000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE752:752. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39238E+00 :EFG001: EFG = 0.95250 *10**21 V / m**2 V20 TOT/SRF= 0.82489 -0.02334 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.47625 0.00000 0.00000 -0.47625 0.00000 0.00000 0.00000 -0.47625 0.00000 0.00000 -0.47625 0.00000 0.00000 0.00000 0.95250 0.00000 0.00000 0.95250 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17756E+00 :EFG002: EFG = -4.39106 *10**21 V / m**2 V20 TOT/SRF= -3.80277 -0.01402 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19553 0.00000 0.00000 2.19553 0.00000 0.00000 0.00000 2.19553 0.00000 0.00000 2.19553 0.00000 0.00000 0.00000 -4.39106 0.00000 0.00000 -4.39106 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10543E+00 :EFG003: EFG = -0.04128 *10**21 V / m**2 V20 TOT/SRF= -0.03575 -0.01073 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02064 0.00000 0.00000 0.02064 0.00000 0.00000 0.00000 0.02064 0.00000 0.00000 0.02064 0.00000 0.00000 0.00000 -0.04128 0.00000 0.00000 -0.04128 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51443E+00 :EFG004: EFG = 1.30602 *10**21 V / m**2 V20 TOT/SRF= 1.13104 -0.01522 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65301 0.00000 0.00000 -0.65301 0.00000 0.00000 0.00000 -0.65301 0.00000 0.00000 -0.65301 0.00000 0.00000 0.00000 1.30602 0.00000 0.00000 1.30602 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 795.078 0.000 0.000 795.078 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.453 0.000 0.000 -100.453 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153268E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153268E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897729E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897729E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312671E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312671E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105241E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105241E-01 :DEN : DENSITY INTEGRALS = -7306.518230 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51865 0.20506 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28741 -0.51865 -0.76876 v5,v5c,v5x -0.51977 0.20506 -0.72484 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14893 0.74861 -0.59968 v5,v5c,v5x 0.14893 0.74861 -0.59968 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4911945 -3.4911945 -3.4848047 -3.4848047 -3.4817362 :EIG00006: -3.4803238 -2.5413009 -2.5385557 -2.1099283 -2.1097646 :EIG00011: -2.1089640 -2.1089636 -2.1086058 -2.1086058 -2.1085274 :EIG00016: -2.1085274 -2.1071403 -2.1071265 -1.3819239 -1.3255393 :EIG00021: -1.1456726 -1.1456726 -1.1416753 -1.1413610 -1.1413610 :EIG00026: -1.1165983 -0.4273520 -0.3423803 -0.0392815 -0.0392815 :EIG00031: -0.0337551 0.0033328 0.0699044 0.0699044 0.1103287 :EIG00036: 0.1566897 0.1955681 0.1955681 0.2381003 0.2826815 :EIG00041: 0.2826815 0.3500657 0.3760522 0.3983710 0.4221557 :EIG00046: 0.4221557 0.4443641 0.4998981 0.6152415 0.6152415 :EIG00051: 0.6699323 0.6776471 0.7192514 0.7198555 0.7794524 :EIG00056: 0.7976852 0.8168822 0.8669014 0.8669014 0.8748905 :EIG00061: 0.8779435 0.8779435 0.9236211 0.9291650 1.0158679 :EIG00066: 1.0246064 1.0246064 1.1679328 1.2417225 1.2549787 :EIG00071: 1.2549787 1.2789979 1.4460128 1.4484089 1.4512757 :EIG00076: 1.4512757 1.4624727 1.4624727 1.5029152 1.5633076 :EIG00081: 1.6046120 1.6795023 1.7254610 1.7284405 1.7284405 :EIG00086: 1.7946187 1.8117928 1.8117928 1.8269172 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181030 0.227083 2.00000000 :BAN00039: 39 0.206218 0.284126 2.00000000 :BAN00040: 40 0.227400 0.284961 2.00000000 :BAN00041: 41 0.262243 0.316737 2.00000000 :BAN00042: 42 0.284319 0.352617 2.00000000 :BAN00043: 43 0.288188 0.387722 2.00000000 :BAN00044: 44 0.290977 0.398378 2.00000000 :BAN00045: 45 0.347352 0.422642 1.91135917 :BAN00046: 46 0.347352 0.422642 1.87376771 :BAN00047: 47 0.377231 0.508821 0.11833121 :BAN00048: 48 0.377430 0.523183 0.09654191 :BAN00049: 49 0.469033 0.615241 0.00000000 :BAN00050: 50 0.469033 0.615241 0.00000000 :BAN00051: 51 0.659005 0.741083 0.00000000 :BAN00052: 52 0.675988 0.760222 0.00000000 :BAN00053: 53 0.716555 0.785649 0.00000000 Energy to separate low and high energystates: -0.11215 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89885 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49478 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059909 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4425 6.1888 0.0280 2.1280 4.3144 0.0000 1.3097 1.2582 1.1947 2.4262 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0904 -0.3910 6.0631 -3.4465 0.0732 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1661 0.3794 0.1996 6.1156 0.3303 0.0219 0.2469 :VZZ001: EFG INSIDE SPHERE 1 = 1.065797 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788247 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.590910.0138 0.0104 0.5471 1.0439 0.0000 2.0029 2.0048 2.0027 4.0034 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0838 -0.3476 0.0107 -0.5224 9.9573 -2.1086 0.0003 -2.3611 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0871 0.1772 1.5802 0.2035 0.0565 0.3121 0.0101 0.3283 :VZZ002: EFG INSIDE SPHERE 2 = -4.396739 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892877 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0359 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5350 5.6114 -1.1424 0.0056 -0.9328 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0799 0.1782 0.1360 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.027358 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346707 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2816 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1424 5.3196 0.0075 0.0096 0.1442 0.0019 0.1043 :VZZ004: EFG INSIDE SPHERE 4 = 1.326952 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.925346361 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3369532366 = 26.1819271291 sum_i Sigma_oo(i)*n(i)/2= 81.9695539532 *n/2= 81.9692414826 :EORB -0.680933872352 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385384299 Ry :2S 001: 2S -59.310880500 Ry :2PP001: 2P* -51.012973301 Ry :2P 001: 2P -50.095560558 Ry :3S 001: 3S -5.979249889 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 619.789 0.000 0.000 -619.789 :1S 002: 1S -860.211961672 Ry :2S 002: 2S -108.345135516 Ry :2PP002: 2P* -96.701584296 Ry :2P 002: 2P -94.014313638 Ry :3S 002: 3S -13.102550637 Ry :3PP002: 3P* -9.191527739 Ry :3P 002: 3P -8.822491467 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.397 0.000 0.000 97.397 :1S 003: 1S -289.310649798 Ry :2S 003: 2S -29.514691740 Ry :2PP003: 2P* -23.843337496 Ry :2P 003: 2P -23.572301846 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777258974 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.976618 0.000000 14883.113241 14889.089860 :RTO002: 2 39.002557 0.000000 34991.542161 35030.544718 :RTO003: 3 61.133251 0.000000 6037.072296 6098.205546 :RTO004: 4 23.386757 0.000000 439.213023 462.599780 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8244498 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0589756 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7873870 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928768 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467067 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8281318 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0582714 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879878 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929256 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467493 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007625 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005637 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000389 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000336 :DIS : CHARGE DISTANCE ( 0.0007625 for atom 1 spin 1) 0.0003497 :BIG check (qbig,qrms,qtot) 0.254D-03 0.336D-03 0.350D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95678 DISTAN 0.0002080 :CHARG: CLM CHARGE TOTAL 4.31736 DISTAN 0.0001833 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.301D+01 :INFO : Number of Memory Steps 8 Skipping 269 :INFO : Reduction 1.0096 Expected 0.0440 Next 0.0351 All 1.0102 :INFO : Bounds 0.592D-01 0.200D+00 0.285D+01 0.592D-01 :DIRM : MEMORY 8/8 RESCALE 3.014 RED 1.010 PRED 0.044 NEXT 0.035 :INFO : DMIXM and Projections 0.592D-01 0.351D-01 :DIRP : |BROYD|= 0.238D-03 |PRATT|= 0.137D-03 ANGLE= 25.0 DEGREES :DIRB : |BROYD|= 0.735D-03 |PRATT|= 0.475D-03 ANGLE= 33.9 DEGREES MSEC1 MIXING SCHEME WITH 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8281745 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0582901 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879501 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929257 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467469 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.910594 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.289 0.000 0.000 175.289 partial forces :FOR003: 3.ATOM 3.056 0.000 0.000 -3.056 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.289 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.056 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.289000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.056000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE753:753. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39240E+00 :EFG001: EFG = 0.95695 *10**21 V / m**2 V20 TOT/SRF= 0.82874 -0.02328 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.47848 0.00000 0.00000 -0.47848 0.00000 0.00000 0.00000 -0.47848 0.00000 0.00000 -0.47848 0.00000 0.00000 0.00000 0.95695 0.00000 0.00000 0.95695 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17756E+00 :EFG002: EFG = -4.39360 *10**21 V / m**2 V20 TOT/SRF= -3.80497 -0.01403 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19680 0.00000 0.00000 2.19680 0.00000 0.00000 0.00000 2.19680 0.00000 0.00000 2.19680 0.00000 0.00000 0.00000 -4.39360 0.00000 0.00000 -4.39360 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10542E+00 :EFG003: EFG = -0.04131 *10**21 V / m**2 V20 TOT/SRF= -0.03577 -0.01074 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02065 0.00000 0.00000 0.02065 0.00000 0.00000 0.00000 0.02065 0.00000 0.00000 0.02065 0.00000 0.00000 0.00000 -0.04131 0.00000 0.00000 -0.04131 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51442E+00 :EFG004: EFG = 1.30611 *10**21 V / m**2 V20 TOT/SRF= 1.13112 -0.01522 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65305 0.00000 0.00000 -0.65305 0.00000 0.00000 0.00000 -0.65305 0.00000 0.00000 -0.65305 0.00000 0.00000 0.00000 1.30611 0.00000 0.00000 1.30611 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 795.064 0.000 0.000 795.064 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.433 0.000 0.000 -100.433 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4152356E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4152356E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897373E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897373E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312670E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312670E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105228E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105228E-01 :DEN : DENSITY INTEGRALS = -7306.517051 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51861 0.20505 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28738 -0.51861 -0.76876 v5,v5c,v5x -0.51979 0.20505 -0.72484 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14893 0.74862 -0.59969 v5,v5c,v5x 0.14893 0.74862 -0.59969 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4911821 -3.4911821 -3.4847924 -3.4847924 -3.4817414 :EIG00006: -3.4803291 -2.5413087 -2.5385634 -2.1099402 -2.1097765 :EIG00011: -2.1089758 -2.1089753 -2.1086167 -2.1086167 -2.1085383 :EIG00016: -2.1085383 -2.1071510 -2.1071372 -1.3819373 -1.3255534 :EIG00021: -1.1456807 -1.1456807 -1.1416826 -1.1413691 -1.1413691 :EIG00026: -1.1166062 -0.4273477 -0.3423822 -0.0392950 -0.0392950 :EIG00031: -0.0337663 0.0033194 0.0698905 0.0698905 0.1103338 :EIG00036: 0.1567022 0.1955738 0.1955738 0.2381209 0.2826866 :EIG00041: 0.2826866 0.3500664 0.3760505 0.3983878 0.4221621 :EIG00046: 0.4221621 0.4443821 0.4998972 0.6152387 0.6152387 :EIG00051: 0.6699331 0.6776413 0.7192570 0.7198493 0.7794439 :EIG00056: 0.7976788 0.8168740 0.8668987 0.8668987 0.8748845 :EIG00061: 0.8779377 0.8779377 0.9236152 0.9291695 1.0158650 :EIG00066: 1.0246086 1.0246086 1.1679339 1.2417224 1.2549788 :EIG00071: 1.2549788 1.2789902 1.4460178 1.4484126 1.4512827 :EIG00076: 1.4512827 1.4624679 1.4624679 1.5029137 1.5633096 :EIG00081: 1.6046112 1.6794978 1.7254657 1.7284414 1.7284414 :EIG00086: 1.7946088 1.8117933 1.8117933 1.8269188 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181037 0.227086 2.00000000 :BAN00039: 39 0.206223 0.284131 2.00000000 :BAN00040: 40 0.227409 0.284963 2.00000000 :BAN00041: 41 0.262261 0.316752 2.00000000 :BAN00042: 42 0.284334 0.352619 2.00000000 :BAN00043: 43 0.288195 0.387720 2.00000000 :BAN00044: 44 0.290985 0.398395 2.00000000 :BAN00045: 45 0.347357 0.422648 1.91136781 :BAN00046: 46 0.347357 0.422648 1.87374808 :BAN00047: 47 0.377237 0.508822 0.11834739 :BAN00048: 48 0.377436 0.523185 0.09653984 :BAN00049: 49 0.469041 0.615239 0.00000000 :BAN00050: 50 0.469041 0.615239 0.00000000 :BAN00051: 51 0.658998 0.741081 0.00000000 :BAN00052: 52 0.675982 0.760220 0.00000000 :BAN00053: 53 0.716558 0.785647 0.00000000 Energy to separate low and high energystates: -0.11216 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89885 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49479 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059837 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4425 6.1887 0.0280 2.1280 4.3144 0.0000 1.3097 1.2581 1.1947 2.4263 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0904 -0.3910 6.0631 -3.4465 0.0732 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1661 0.3793 0.1996 6.1155 0.3304 0.0219 0.2469 :VZZ001: EFG INSIDE SPHERE 1 = 1.060825 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788287 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591010.0138 0.0104 0.5471 1.0439 0.0000 2.0029 2.0048 2.0027 4.0034 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0838 -0.3476 0.0107 -0.5224 9.9573 -2.1086 0.0003 -2.3611 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1773 1.5803 0.2035 0.0565 0.3122 0.0101 0.3283 :VZZ002: EFG INSIDE SPHERE 2 = -4.397116 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892883 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0359 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5350 5.6114 -1.1424 0.0056 -0.9328 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0799 0.1782 0.1360 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.027413 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346715 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1424 5.3196 0.0074 0.0096 0.1442 0.0019 0.1043 :VZZ004: EFG INSIDE SPHERE 4 = 1.326826 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.925645787 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3369532366 = 26.1819271291 sum_i Sigma_oo(i)*n(i)/2= 81.9695539532 *n/2= 81.9692414826 :EORB -0.680933872352 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385402313 Ry :2S 001: 2S -59.310895172 Ry :2PP001: 2P* -51.012988715 Ry :2P 001: 2P -50.095575900 Ry :3S 001: 3S -5.979244743 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 619.806 0.000 0.000 -619.806 :1S 002: 1S -860.211968919 Ry :2S 002: 2S -108.345142685 Ry :2PP002: 2P* -96.701591335 Ry :2P 002: 2P -94.014320694 Ry :3S 002: 3S -13.102562166 Ry :3PP002: 3P* -9.191539260 Ry :3P 002: 3P -8.822503055 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.395 0.000 0.000 97.395 :1S 003: 1S -289.310659989 Ry :2S 003: 2S -29.514700096 Ry :2PP003: 2P* -23.843346032 Ry :2P 003: 2P -23.572310371 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777275402 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.976445 0.000000 14883.113461 14889.089906 :RTO002: 2 39.002800 0.000000 34991.542116 35030.544916 :RTO003: 3 61.133273 0.000000 6037.072296 6098.205568 :RTO004: 4 23.386777 0.000000 439.213023 462.599800 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8244838 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0589035 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7874278 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928826 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467152 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8281745 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0582901 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879501 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929257 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467469 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006649 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004893 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000345 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000249 :DIS : CHARGE DISTANCE ( 0.0006649 for atom 1 spin 1) 0.0003034 :BIG check (qbig,qrms,qtot) 0.222D-03 0.292D-03 0.303D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95680 DISTAN 0.0001811 :CHARG: CLM CHARGE TOTAL 4.31736 DISTAN 0.0001589 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.318D+01 :INFO : Number of Memory Steps 8 Skipping 270 :INFO : Reduction 0.8690 Expected 0.0351 Next 0.1830 All 0.8675 :INFO : Bounds 0.682D-01 0.200D+00 0.547D+00 0.682D-01 :DIRM : MEMORY 8/8 RESCALE 3.183 RED 0.869 PRED 0.035 NEXT 0.183 :INFO : DMIXM and Projections 0.682D-01 0.183D+00 :DIRP : |BROYD|= 0.163D-02 |PRATT|= 0.145D-03 ANGLE= 28.3 DEGREES :DIRB : |BROYD|= 0.460D-02 |PRATT|= 0.477D-03 ANGLE= 33.8 DEGREES MSEC1 MIXING SCHEME WITH 0.068 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8284345 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0584053 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877179 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929248 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467347 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.910578 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.258 0.000 0.000 175.258 partial forces :FOR003: 3.ATOM 3.038 0.000 0.000 -3.038 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.258 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.038 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.258000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.038000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE754:754. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39259E+00 :EFG001: EFG = 0.98892 *10**21 V / m**2 V20 TOT/SRF= 0.85643 -0.02291 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49446 0.00000 0.00000 -0.49446 0.00000 0.00000 0.00000 -0.49446 0.00000 0.00000 -0.49446 0.00000 0.00000 0.00000 0.98892 0.00000 0.00000 0.98892 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17753E+00 :EFG002: EFG = -4.41166 *10**21 V / m**2 V20 TOT/SRF= -3.82061 -0.01410 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20583 0.00000 0.00000 2.20583 0.00000 0.00000 0.00000 2.20583 0.00000 0.00000 2.20583 0.00000 0.00000 0.00000 -4.41166 0.00000 0.00000 -4.41166 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10537E+00 :EFG003: EFG = -0.04125 *10**21 V / m**2 V20 TOT/SRF= -0.03573 -0.01077 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02063 0.00000 0.00000 0.02063 0.00000 0.00000 0.00000 0.02063 0.00000 0.00000 0.02063 0.00000 0.00000 0.00000 -0.04125 0.00000 0.00000 -0.04125 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51435E+00 :EFG004: EFG = 1.30653 *10**21 V / m**2 V20 TOT/SRF= 1.13148 -0.01523 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65326 0.00000 0.00000 -0.65326 0.00000 0.00000 0.00000 -0.65326 0.00000 0.00000 -0.65326 0.00000 0.00000 0.00000 1.30653 0.00000 0.00000 1.30653 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 794.574 0.000 0.000 794.574 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.722 0.000 0.000 -100.722 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4146521E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4146521E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3894875E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3894875E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312735E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312735E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105131E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105131E-01 :DEN : DENSITY INTEGRALS = -7306.508742 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51837 0.20497 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28717 -0.51837 -0.76880 v5,v5c,v5x -0.51987 0.20497 -0.72484 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14896 0.74866 -0.59971 v5,v5c,v5x 0.14896 0.74866 -0.59971 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4910987 -3.4910987 -3.4847095 -3.4847095 -3.4817751 :EIG00006: -3.4803630 -2.5413575 -2.5386120 -2.1100254 -2.1098617 :EIG00011: -2.1090598 -2.1090594 -2.1086953 -2.1086953 -2.1086169 :EIG00016: -2.1086169 -2.1072283 -2.1072145 -1.3820158 -1.3256356 :EIG00021: -1.1457310 -1.1457310 -1.1417281 -1.1414194 -1.1414194 :EIG00026: -1.1166548 -0.4273186 -0.3423931 -0.0393735 -0.0393735 :EIG00031: -0.0338312 0.0032404 0.0698098 0.0698098 0.1103672 :EIG00036: 0.1567859 0.1956125 0.1956125 0.2382571 0.2827216 :EIG00041: 0.2827216 0.3500717 0.3760405 0.3985009 0.4222047 :EIG00046: 0.4222047 0.4445016 0.4998926 0.6152216 0.6152216 :EIG00051: 0.6699385 0.6776039 0.7192949 0.7198091 0.7793906 :EIG00056: 0.7976383 0.8168223 0.8668823 0.8668823 0.8748460 :EIG00061: 0.8779012 0.8779012 0.9235810 0.9292003 1.0158471 :EIG00066: 1.0246238 1.0246238 1.1679429 1.2417216 1.2549808 :EIG00071: 1.2549808 1.2789439 1.4460504 1.4484360 1.4513282 :EIG00076: 1.4513282 1.4624396 1.4624396 1.5029046 1.5633248 :EIG00081: 1.6046096 1.6794687 1.7254955 1.7284468 1.7284468 :EIG00086: 1.7945500 1.8117975 1.8117975 1.8269281 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181084 0.227104 2.00000000 :BAN00039: 39 0.206259 0.284164 2.00000000 :BAN00040: 40 0.227471 0.284969 2.00000000 :BAN00041: 41 0.262359 0.316851 2.00000000 :BAN00042: 42 0.284426 0.352635 2.00000000 :BAN00043: 43 0.288246 0.387707 2.00000000 :BAN00044: 44 0.291035 0.398508 2.00000000 :BAN00045: 45 0.347392 0.422691 1.91142127 :BAN00046: 46 0.347392 0.422691 1.87361169 :BAN00047: 47 0.377276 0.508830 0.11844597 :BAN00048: 48 0.377475 0.523202 0.09652107 :BAN00049: 49 0.469101 0.615222 0.00000000 :BAN00050: 50 0.469101 0.615222 0.00000000 :BAN00051: 51 0.658954 0.741073 0.00000000 :BAN00052: 52 0.675944 0.760203 0.00000000 :BAN00053: 53 0.716577 0.785631 0.00000000 Energy to separate low and high energystates: -0.11223 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89891 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49485 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059357 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4424 6.1884 0.0280 2.1280 4.3144 0.0000 1.3099 1.2576 1.1944 2.4265 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4464 0.0732 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1661 0.3793 0.1997 6.1152 0.3304 0.0219 0.2469 :VZZ001: EFG INSIDE SPHERE 1 = 1.027805 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788553 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591210.0138 0.0103 0.5472 1.0440 0.0000 2.0029 2.0048 2.0027 4.0034 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0839 -0.3476 0.0107 -0.5227 9.9573 -2.1087 0.0003 -2.3614 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1773 1.5805 0.2036 0.0565 0.3122 0.0101 0.3283 :VZZ002: EFG INSIDE SPHERE 2 = -4.399626 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892923 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0359 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1424 0.0056 -0.9328 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0799 0.1782 0.1360 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.027810 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346764 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1424 5.3196 0.0074 0.0096 0.1442 0.0019 0.1043 :VZZ004: EFG INSIDE SPHERE 4 = 1.326120 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.927503399 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3369532366 = 26.1819271291 sum_i Sigma_oo(i)*n(i)/2= 81.9695539532 *n/2= 81.9692414826 :EORB -0.680933872352 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385533123 Ry :2S 001: 2S -59.310994254 Ry :2PP001: 2P* -51.013093930 Ry :2P 001: 2P -50.095680529 Ry :3S 001: 3S -5.979208938 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 619.664 0.000 0.000 -619.664 :1S 002: 1S -860.212052447 Ry :2S 002: 2S -108.345218414 Ry :2PP002: 2P* -96.701667700 Ry :2P 002: 2P -94.014396973 Ry :3S 002: 3S -13.102645670 Ry :3PP002: 3P* -9.191622600 Ry :3P 002: 3P -8.822586469 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.669 0.000 0.000 97.669 :1S 003: 1S -289.310718949 Ry :2S 003: 2S -29.514750392 Ry :2PP003: 2P* -23.843397157 Ry :2P 003: 2P -23.572361446 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777369738 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.975314 0.000000 14883.114494 14889.089808 :RTO002: 2 39.004344 0.000000 34991.542880 35030.547224 :RTO003: 3 61.133409 0.000000 6037.072221 6098.205629 :RTO004: 4 23.386889 0.000000 439.213022 462.599912 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8247366 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0584229 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7876938 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929226 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467635 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8284345 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0584053 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877179 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929248 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467347 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000700 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000348 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000146 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000286 :DIS : CHARGE DISTANCE ( 0.0000700 for atom 1 spin 1) 0.0000370 :BIG check (qbig,qrms,qtot) 0.233D-04 0.299D-04 0.370D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95707 DISTAN 0.0000251 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0000269 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.321D+01 :INFO : Number of Memory Steps 8 Skipping 271 :INFO : Reduction 0.1548 Expected 0.1830 Next 0.9851 All 0.1668 :INFO : Bounds 0.136D+00 0.200D+00 0.102D+00 0.102D+00 :DIRM : MEMORY 8/8 RESCALE 3.209 RED 0.155 PRED 0.183 NEXT 0.985 :INFO : DMIXM and Projections 0.102D+00 0.985D+00 :DIRP : |BROYD|= 0.374D-04 |PRATT|= 0.302D-04 ANGLE= 14.9 DEGREES :DIRB : |BROYD|= 0.148D-03 |PRATT|= 0.118D-03 ANGLE= 12.3 DEGREES MSEC1 MIXING SCHEME WITH 0.102 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8284294 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0584074 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877157 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929245 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467377 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.910476 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.910 0.000 0.000 174.910 partial forces :FOR003: 3.ATOM 3.053 0.000 0.000 -3.053 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.910 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.053 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.910000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.053000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE755:755. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39260E+00 :EFG001: EFG = 0.98816 *10**21 V / m**2 V20 TOT/SRF= 0.85577 -0.02290 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49408 0.00000 0.00000 -0.49408 0.00000 0.00000 0.00000 -0.49408 0.00000 0.00000 -0.49408 0.00000 0.00000 0.00000 0.98816 0.00000 0.00000 0.98816 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17753E+00 :EFG002: EFG = -4.41119 *10**21 V / m**2 V20 TOT/SRF= -3.82020 -0.01410 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20559 0.00000 0.00000 2.20559 0.00000 0.00000 0.00000 2.20559 0.00000 0.00000 2.20559 0.00000 0.00000 0.00000 -4.41119 0.00000 0.00000 -4.41119 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10537E+00 :EFG003: EFG = -0.04125 *10**21 V / m**2 V20 TOT/SRF= -0.03573 -0.01077 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02063 0.00000 0.00000 0.02063 0.00000 0.00000 0.00000 0.02063 0.00000 0.00000 0.02063 0.00000 0.00000 0.00000 -0.04125 0.00000 0.00000 -0.04125 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51435E+00 :EFG004: EFG = 1.30652 *10**21 V / m**2 V20 TOT/SRF= 1.13148 -0.01523 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65326 0.00000 0.00000 -0.65326 0.00000 0.00000 0.00000 -0.65326 0.00000 0.00000 -0.65326 0.00000 0.00000 0.00000 1.30652 0.00000 0.00000 1.30652 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 794.577 0.000 0.000 794.577 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.669 0.000 0.000 -100.669 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4146505E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4146505E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3895090E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3895090E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312714E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312714E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105127E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105127E-01 :DEN : DENSITY INTEGRALS = -7306.508773 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51836 0.20497 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28717 -0.51836 -0.76880 v5,v5c,v5x -0.51987 0.20497 -0.72484 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14895 0.74866 -0.59971 v5,v5c,v5x 0.14895 0.74866 -0.59971 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4910987 -3.4910987 -3.4847095 -3.4847095 -3.4817757 :EIG00006: -3.4803636 -2.5413587 -2.5386133 -2.1100261 -2.1098625 :EIG00011: -2.1090605 -2.1090601 -2.1086960 -2.1086960 -2.1086177 :EIG00016: -2.1086177 -2.1072291 -2.1072153 -1.3820143 -1.3256337 :EIG00021: -1.1457322 -1.1457322 -1.1417295 -1.1414205 -1.1414205 :EIG00026: -1.1166559 -0.4273185 -0.3423934 -0.0393722 -0.0393722 :EIG00031: -0.0338299 0.0032419 0.0698114 0.0698114 0.1103675 :EIG00036: 0.1567866 0.1956123 0.1956123 0.2382576 0.2827214 :EIG00041: 0.2827214 0.3500710 0.3760398 0.3985013 0.4222045 :EIG00046: 0.4222045 0.4445018 0.4998924 0.6152209 0.6152209 :EIG00051: 0.6699384 0.6776032 0.7192947 0.7198083 0.7793895 :EIG00056: 0.7976373 0.8168212 0.8668816 0.8668816 0.8748452 :EIG00061: 0.8779002 0.8779002 0.9235806 0.9292001 1.0158462 :EIG00066: 1.0246239 1.0246239 1.1679428 1.2417212 1.2549806 :EIG00071: 1.2549806 1.2789432 1.4460500 1.4484355 1.4513281 :EIG00076: 1.4513281 1.4624395 1.4624395 1.5029039 1.5633248 :EIG00081: 1.6046092 1.6794679 1.7254956 1.7284464 1.7284464 :EIG00086: 1.7945497 1.8117973 1.8117973 1.8269278 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181084 0.227103 2.00000000 :BAN00039: 39 0.206259 0.284163 2.00000000 :BAN00040: 40 0.227471 0.284969 2.00000000 :BAN00041: 41 0.262359 0.316851 2.00000000 :BAN00042: 42 0.284426 0.352634 2.00000000 :BAN00043: 43 0.288246 0.387707 2.00000000 :BAN00044: 44 0.291035 0.398509 2.00000000 :BAN00045: 45 0.347392 0.422691 1.91141758 :BAN00046: 46 0.347392 0.422691 1.87360506 :BAN00047: 47 0.377276 0.508830 0.11844202 :BAN00048: 48 0.377475 0.523202 0.09651739 :BAN00049: 49 0.469101 0.615221 0.00000000 :BAN00050: 50 0.469101 0.615221 0.00000000 :BAN00051: 51 0.658953 0.741072 0.00000000 :BAN00052: 52 0.675943 0.760202 0.00000000 :BAN00053: 53 0.716577 0.785631 0.00000000 Energy to separate low and high energystates: -0.11223 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89891 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49468 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.060658 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4423 6.1898 0.0280 2.1280 4.3143 0.0000 1.3109 1.2554 1.1940 2.4295 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4464 0.0732 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1662 0.3792 0.1997 6.1166 0.3305 0.0219 0.2471 :VZZ001: EFG INSIDE SPHERE 1 = 0.882002 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788422 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1710 1.591110.0138 0.0103 0.5470 1.0441 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0839 -0.3476 0.0107 -0.5227 9.9573 -2.1087 0.0003 -2.3614 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1774 1.5804 0.2037 0.0565 0.3122 0.0101 0.3284 :VZZ002: EFG INSIDE SPHERE 2 = -4.364460 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892816 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1837 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1424 0.0056 -0.9328 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0799 0.1781 0.1359 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.027946 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346730 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1426 5.3196 0.0074 0.0096 0.1441 0.0019 0.1043 :VZZ004: EFG INSIDE SPHERE 4 = 1.325888 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.926153594 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3226231885 = 26.1800485254 sum_i Sigma_oo(i)*n(i)/2= 81.9578015746 *n/2= 81.9590466483 :EORB -0.681541737628 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385524281 Ry :2S 001: 2S -59.310991242 Ry :2PP001: 2P* -51.013090170 Ry :2P 001: 2P -50.095676835 Ry :3S 001: 3S -5.979209222 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 619.674 0.000 0.000 -619.674 :1S 002: 1S -860.212054826 Ry :2S 002: 2S -108.345220026 Ry :2PP002: 2P* -96.701669439 Ry :2P 002: 2P -94.014398695 Ry :3S 002: 3S -13.102646407 Ry :3PP002: 3P* -9.191623352 Ry :3P 002: 3P -8.822587216 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.625 0.000 0.000 97.625 :1S 003: 1S -289.310718613 Ry :2S 003: 2S -29.514751274 Ry :2PP003: 2P* -23.843397919 Ry :2P 003: 2P -23.572362215 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777365958 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.975095 0.000000 14883.114601 14889.089696 :RTO002: 2 39.007012 0.000000 34991.542854 35030.549866 :RTO003: 3 61.133416 0.000000 6037.072218 6098.205634 :RTO004: 4 23.386847 0.000000 439.213021 462.599868 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8226769 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0597246 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7875626 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928159 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467296 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8284294 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0584074 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877157 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929245 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467377 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014350 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001738 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000851 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000144 :DIS : CHARGE DISTANCE ( 0.0014350 for atom 1 spin 1) 0.0004271 :BIG check (qbig,qrms,qtot) 0.478D-03 0.512D-03 0.427D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95704 DISTAN 0.0001286 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0004097 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.334D+01 :INFO : Number of Memory Steps 8 Skipping 272 :INFO : Reduction 11.3559 Expected 0.9851 Next 0.0629 All 14.7417 :INFO : Bounds 0.508D-01 0.200D+00 0.159D+01 0.508D-01 :DIRM : MEMORY 8/8 RESCALE 3.345 RED 11.356 PRED 0.985 NEXT 0.063 :INFO : DMIXM and Projections 0.508D-01 0.629D-01 :DIRP : |BROYD|= 0.361D-04 |PRATT|= 0.804D-04 ANGLE= 58.8 DEGREES :DIRB : |BROYD|= 0.112D-03 |PRATT|= 0.875D-03 ANGLE= 54.0 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8284264 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0584069 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877191 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929246 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467363 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.909719 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.903 0.000 0.000 174.903 partial forces :FOR003: 3.ATOM 3.044 0.000 0.000 -3.044 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.903 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.044 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.903000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.044000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE756:756. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39259E+00 :EFG001: EFG = 0.98805 *10**21 V / m**2 V20 TOT/SRF= 0.85568 -0.02291 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49403 0.00000 0.00000 -0.49403 0.00000 0.00000 0.00000 -0.49403 0.00000 0.00000 -0.49403 0.00000 0.00000 0.00000 0.98805 0.00000 0.00000 0.98805 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17754E+00 :EFG002: EFG = -4.41120 *10**21 V / m**2 V20 TOT/SRF= -3.82022 -0.01410 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20560 0.00000 0.00000 2.20560 0.00000 0.00000 0.00000 2.20560 0.00000 0.00000 2.20560 0.00000 0.00000 0.00000 -4.41120 0.00000 0.00000 -4.41120 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10537E+00 :EFG003: EFG = -0.04126 *10**21 V / m**2 V20 TOT/SRF= -0.03573 -0.01077 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02063 0.00000 0.00000 0.02063 0.00000 0.00000 0.00000 0.02063 0.00000 0.00000 0.02063 0.00000 0.00000 0.00000 -0.04126 0.00000 0.00000 -0.04126 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51435E+00 :EFG004: EFG = 1.30651 *10**21 V / m**2 V20 TOT/SRF= 1.13147 -0.01523 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65326 0.00000 0.00000 -0.65326 0.00000 0.00000 0.00000 -0.65326 0.00000 0.00000 -0.65326 0.00000 0.00000 0.00000 1.30651 0.00000 0.00000 1.30651 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 794.562 0.000 0.000 794.562 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.701 0.000 0.000 -100.701 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4146577E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4146577E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3895001E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3895001E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312725E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312725E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105130E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105130E-01 :DEN : DENSITY INTEGRALS = -7306.508960 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51837 0.20497 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28717 -0.51837 -0.76880 v5,v5c,v5x -0.51987 0.20497 -0.72484 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14895 0.74866 -0.59971 v5,v5c,v5x 0.14895 0.74866 -0.59971 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4910963 -3.4910963 -3.4847071 -3.4847071 -3.4817709 :EIG00006: -3.4803588 -2.5413579 -2.5386125 -2.1100256 -2.1098620 :EIG00011: -2.1090601 -2.1090596 -2.1086957 -2.1086957 -2.1086173 :EIG00016: -2.1086173 -2.1072287 -2.1072149 -1.3820145 -1.3256341 :EIG00021: -1.1457314 -1.1457314 -1.1417286 -1.1414198 -1.1414198 :EIG00026: -1.1166551 -0.4273186 -0.3423930 -0.0393723 -0.0393723 :EIG00031: -0.0338301 0.0032416 0.0698112 0.0698112 0.1103677 :EIG00036: 0.1567865 0.1956138 0.1956138 0.2382582 0.2827224 :EIG00041: 0.2827224 0.3500742 0.3760425 0.3985027 0.4222063 :EIG00046: 0.4222063 0.4445033 0.4998928 0.6152227 0.6152227 :EIG00051: 0.6699384 0.6776042 0.7192954 0.7198092 0.7793903 :EIG00056: 0.7976381 0.8168220 0.8668820 0.8668820 0.8748459 :EIG00061: 0.8779010 0.8779010 0.9235812 0.9292007 1.0158471 :EIG00066: 1.0246238 1.0246238 1.1679430 1.2417216 1.2549807 :EIG00071: 1.2549807 1.2789437 1.4460505 1.4484356 1.4513282 :EIG00076: 1.4513282 1.4624399 1.4624399 1.5029045 1.5633250 :EIG00081: 1.6046094 1.6794688 1.7254954 1.7284467 1.7284467 :EIG00086: 1.7945502 1.8117974 1.8117974 1.8269282 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181084 0.227104 2.00000000 :BAN00039: 39 0.206260 0.284165 2.00000000 :BAN00040: 40 0.227472 0.284971 2.00000000 :BAN00041: 41 0.262360 0.316853 2.00000000 :BAN00042: 42 0.284427 0.352637 2.00000000 :BAN00043: 43 0.288248 0.387709 2.00000000 :BAN00044: 44 0.291035 0.398510 2.00000000 :BAN00045: 45 0.347395 0.422693 1.91142076 :BAN00046: 46 0.347395 0.422693 1.87361069 :BAN00047: 47 0.377279 0.508832 0.11844527 :BAN00048: 48 0.377478 0.523203 0.09652327 :BAN00049: 49 0.469103 0.615223 0.00000000 :BAN00050: 50 0.469103 0.615223 0.00000000 :BAN00051: 51 0.658954 0.741073 0.00000000 :BAN00052: 52 0.675944 0.760203 0.00000000 :BAN00053: 53 0.716577 0.785631 0.00000000 Energy to separate low and high energystates: -0.11223 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89891 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49468 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.060643 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4423 6.1898 0.0280 2.1280 4.3143 0.0000 1.3109 1.2555 1.1940 2.4295 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4464 0.0732 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1662 0.3792 0.1997 6.1166 0.3305 0.0219 0.2471 :VZZ001: EFG INSIDE SPHERE 1 = 0.882731 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788425 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1710 1.591110.0138 0.0103 0.5470 1.0441 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0839 -0.3476 0.0107 -0.5227 9.9573 -2.1087 0.0003 -2.3614 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1774 1.5804 0.2037 0.0565 0.3122 0.0101 0.3284 :VZZ002: EFG INSIDE SPHERE 2 = -4.364549 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892817 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1837 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1424 0.0056 -0.9328 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0799 0.1781 0.1359 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.027951 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346731 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1426 5.3196 0.0074 0.0096 0.1441 0.0019 0.1043 :VZZ004: EFG INSIDE SPHERE 4 = 1.325877 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.926065886 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3226231885 = 26.1800485254 sum_i Sigma_oo(i)*n(i)/2= 81.9578015746 *n/2= 81.9590466483 :EORB -0.681541737628 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385522510 Ry :2S 001: 2S -59.310986571 Ry :2PP001: 2P* -51.013085822 Ry :2P 001: 2P -50.095672460 Ry :3S 001: 3S -5.979205759 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 619.659 0.000 0.000 -619.659 :1S 002: 1S -860.212054800 Ry :2S 002: 2S -108.345220175 Ry :2PP002: 2P* -96.701669575 Ry :2P 002: 2P -94.014398833 Ry :3S 002: 3S -13.102646034 Ry :3PP002: 3P* -9.191622963 Ry :3P 002: 3P -8.822586811 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.651 0.000 0.000 97.651 :1S 003: 1S -289.310718482 Ry :2S 003: 2S -29.514750610 Ry :2PP003: 2P* -23.843397308 Ry :2P 003: 2P -23.572361601 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777367032 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.975108 0.000000 14883.114494 14889.089602 :RTO002: 2 39.007001 0.000000 34991.542901 35030.549902 :RTO003: 3 61.133414 0.000000 6037.072219 6098.205632 :RTO004: 4 23.386853 0.000000 439.213022 462.599874 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8226970 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0597096 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7875656 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928164 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467311 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8284264 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0584069 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877191 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929246 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467363 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014086 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001744 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000849 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000148 :DIS : CHARGE DISTANCE ( 0.0014086 for atom 1 spin 1) 0.0004207 :BIG check (qbig,qrms,qtot) 0.470D-03 0.503D-03 0.421D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95705 DISTAN 0.0001262 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0004033 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.350D+01 :INFO : Number of Memory Steps 8 Skipping 273 :INFO : Reduction 0.9831 Expected 0.0629 Next 0.0621 All 0.9843 :INFO : Bounds 0.516D-01 0.200D+00 0.161D+01 0.516D-01 :DIRM : MEMORY 8/8 RESCALE 3.503 RED 0.983 PRED 0.063 NEXT 0.062 :INFO : DMIXM and Projections 0.516D-01 0.621D-01 :DIRP : |BROYD|= 0.613D-04 |PRATT|= 0.840D-04 ANGLE= 124.3 DEGREES :DIRB : |BROYD|= 0.219D-03 |PRATT|= 0.876D-03 ANGLE= 126.6 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8284297 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0584060 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877152 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929246 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467395 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.909716 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.903 0.000 0.000 174.903 partial forces :FOR003: 3.ATOM 3.050 0.000 0.000 -3.050 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.903 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.050 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.903000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.050000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE757:757. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39260E+00 :EFG001: EFG = 0.98811 *10**21 V / m**2 V20 TOT/SRF= 0.85573 -0.02289 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49405 0.00000 0.00000 -0.49405 0.00000 0.00000 0.00000 -0.49405 0.00000 0.00000 -0.49405 0.00000 0.00000 0.00000 0.98811 0.00000 0.00000 0.98811 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17753E+00 :EFG002: EFG = -4.41090 *10**21 V / m**2 V20 TOT/SRF= -3.81995 -0.01410 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20545 0.00000 0.00000 2.20545 0.00000 0.00000 0.00000 2.20545 0.00000 0.00000 2.20545 0.00000 0.00000 0.00000 -4.41090 0.00000 0.00000 -4.41090 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10537E+00 :EFG003: EFG = -0.04126 *10**21 V / m**2 V20 TOT/SRF= -0.03573 -0.01077 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02063 0.00000 0.00000 0.02063 0.00000 0.00000 0.00000 0.02063 0.00000 0.00000 0.02063 0.00000 0.00000 0.00000 -0.04126 0.00000 0.00000 -0.04126 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51435E+00 :EFG004: EFG = 1.30652 *10**21 V / m**2 V20 TOT/SRF= 1.13148 -0.01523 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65326 0.00000 0.00000 -0.65326 0.00000 0.00000 0.00000 -0.65326 0.00000 0.00000 -0.65326 0.00000 0.00000 0.00000 1.30652 0.00000 0.00000 1.30652 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 794.609 0.000 0.000 794.609 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.635 0.000 0.000 -100.635 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4146545E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4146545E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3895248E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3895248E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312698E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312698E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105125E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105125E-01 :DEN : DENSITY INTEGRALS = -7306.508632 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51836 0.20497 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28716 -0.51836 -0.76880 v5,v5c,v5x -0.51987 0.20497 -0.72484 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14895 0.74866 -0.59971 v5,v5c,v5x 0.14895 0.74866 -0.59971 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4911025 -3.4911025 -3.4847134 -3.4847134 -3.4817817 :EIG00006: -3.4803696 -2.5413588 -2.5386134 -2.1100261 -2.1098624 :EIG00011: -2.1090605 -2.1090600 -2.1086959 -2.1086959 -2.1086175 :EIG00016: -2.1086175 -2.1072290 -2.1072152 -1.3820127 -1.3256319 :EIG00021: -1.1457322 -1.1457322 -1.1417297 -1.1414206 -1.1414206 :EIG00026: -1.1166559 -0.4273190 -0.3423939 -0.0393706 -0.0393706 :EIG00031: -0.0338286 0.0032435 0.0698131 0.0698131 0.1103665 :EIG00036: 0.1567855 0.1956095 0.1956095 0.2382551 0.2827194 :EIG00041: 0.2827194 0.3500665 0.3760364 0.3984983 0.4222014 :EIG00046: 0.4222014 0.4444985 0.4998921 0.6152188 0.6152188 :EIG00051: 0.6699382 0.6776025 0.7192935 0.7198080 0.7793896 :EIG00056: 0.7976372 0.8168212 0.8668814 0.8668814 0.8748451 :EIG00061: 0.8779000 0.8779000 0.9235804 0.9291987 1.0158454 :EIG00066: 1.0246237 1.0246237 1.1679426 1.2417209 1.2549804 :EIG00071: 1.2549804 1.2789432 1.4460488 1.4484348 1.4513272 :EIG00076: 1.4513272 1.4624394 1.4624394 1.5029032 1.5633243 :EIG00081: 1.6046090 1.6794673 1.7254953 1.7284459 1.7284459 :EIG00086: 1.7945501 1.8117971 1.8117971 1.8269271 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181082 0.227102 2.00000000 :BAN00039: 39 0.206257 0.284160 2.00000000 :BAN00040: 40 0.227468 0.284967 2.00000000 :BAN00041: 41 0.262357 0.316848 2.00000000 :BAN00042: 42 0.284424 0.352630 2.00000000 :BAN00043: 43 0.288242 0.387704 2.00000000 :BAN00044: 44 0.291035 0.398506 2.00000000 :BAN00045: 45 0.347388 0.422688 1.91142218 :BAN00046: 46 0.347388 0.422688 1.87361312 :BAN00047: 47 0.377272 0.508828 0.11844790 :BAN00048: 48 0.377470 0.523200 0.09651680 :BAN00049: 49 0.469097 0.615219 0.00000000 :BAN00050: 50 0.469097 0.615219 0.00000000 :BAN00051: 51 0.658952 0.741071 0.00000000 :BAN00052: 52 0.675942 0.760202 0.00000000 :BAN00053: 53 0.716577 0.785630 0.00000000 Energy to separate low and high energystates: -0.11223 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89890 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49468 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.060684 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4423 6.1898 0.0280 2.1280 4.3143 0.0000 1.3109 1.2554 1.1940 2.4295 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4464 0.0732 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1662 0.3792 0.1997 6.1166 0.3305 0.0219 0.2471 :VZZ001: EFG INSIDE SPHERE 1 = 0.881291 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788415 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1710 1.591110.0138 0.0103 0.5470 1.0441 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0839 -0.3476 0.0107 -0.5227 9.9573 -2.1087 0.0003 -2.3614 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1774 1.5804 0.2037 0.0565 0.3122 0.0101 0.3284 :VZZ002: EFG INSIDE SPHERE 2 = -4.364310 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892815 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1837 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1424 0.0056 -0.9328 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0799 0.1781 0.1359 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.027934 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346727 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1426 5.3196 0.0074 0.0096 0.1441 0.0019 0.1043 :VZZ004: EFG INSIDE SPHERE 4 = 1.325915 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.926241716 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3226231885 = 26.1800485254 sum_i Sigma_oo(i)*n(i)/2= 81.9578015746 *n/2= 81.9590466483 :EORB -0.681541737628 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385524902 Ry :2S 001: 2S -59.310995410 Ry :2PP001: 2P* -51.013093904 Ry :2P 001: 2P -50.095680607 Ry :3S 001: 3S -5.979213974 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 619.698 0.000 0.000 -619.698 :1S 002: 1S -860.212054706 Ry :2S 002: 2S -108.345219713 Ry :2PP002: 2P* -96.701669151 Ry :2P 002: 2P -94.014398404 Ry :3S 002: 3S -13.102646248 Ry :3PP002: 3P* -9.191623206 Ry :3P 002: 3P -8.822587080 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.596 0.000 0.000 97.596 :1S 003: 1S -289.310718014 Ry :2S 003: 2S -29.514751188 Ry :2PP003: 2P* -23.843397783 Ry :2P 003: 2P -23.572362082 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777362787 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.975099 0.000000 14883.114726 14889.089826 :RTO002: 2 39.007006 0.000000 34991.542800 35030.549807 :RTO003: 3 61.133415 0.000000 6037.072221 6098.205635 :RTO004: 4 23.386837 0.000000 439.213020 462.599858 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8226477 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0597504 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7875554 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928146 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467269 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8284297 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0584060 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877152 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929246 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467395 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014649 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001797 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000860 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000153 :DIS : CHARGE DISTANCE ( 0.0014649 for atom 1 spin 1) 0.0004365 :BIG check (qbig,qrms,qtot) 0.488D-03 0.523D-03 0.436D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95702 DISTAN 0.0001306 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0004173 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.368D+01 :INFO : Number of Memory Steps 8 Skipping 274 :INFO : Reduction 1.0346 Expected 0.0621 Next 0.0545 All 1.0346 :INFO : Bounds 0.498D-01 0.200D+00 0.183D+01 0.498D-01 :DIRM : MEMORY 8/8 RESCALE 3.682 RED 1.035 PRED 0.062 NEXT 0.055 :INFO : DMIXM and Projections 0.498D-01 0.545D-01 :DIRP : |BROYD|= 0.119D-03 |PRATT|= 0.883D-04 ANGLE= 119.6 DEGREES :DIRB : |BROYD|= 0.359D-03 |PRATT|= 0.876D-03 ANGLE= 129.0 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8284442 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0584023 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877085 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929258 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467413 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.909725 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.911 0.000 0.000 174.911 partial forces :FOR003: 3.ATOM 3.039 0.000 0.000 -3.039 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.911 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.039 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.911000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.039000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE758:758. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39260E+00 :EFG001: EFG = 0.99113 *10**21 V / m**2 V20 TOT/SRF= 0.85834 -0.02287 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49556 0.00000 0.00000 -0.49556 0.00000 0.00000 0.00000 -0.49556 0.00000 0.00000 -0.49556 0.00000 0.00000 0.00000 0.99113 0.00000 0.00000 0.99113 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17753E+00 :EFG002: EFG = -4.41076 *10**21 V / m**2 V20 TOT/SRF= -3.81983 -0.01411 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20538 0.00000 0.00000 2.20538 0.00000 0.00000 0.00000 2.20538 0.00000 0.00000 2.20538 0.00000 0.00000 0.00000 -4.41076 0.00000 0.00000 -4.41076 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10537E+00 :EFG003: EFG = -0.04134 *10**21 V / m**2 V20 TOT/SRF= -0.03580 -0.01077 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02067 0.00000 0.00000 0.02067 0.00000 0.00000 0.00000 0.02067 0.00000 0.00000 0.02067 0.00000 0.00000 0.00000 -0.04134 0.00000 0.00000 -0.04134 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51435E+00 :EFG004: EFG = 1.30659 *10**21 V / m**2 V20 TOT/SRF= 1.13154 -0.01523 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65329 0.00000 0.00000 -0.65329 0.00000 0.00000 0.00000 -0.65329 0.00000 0.00000 -0.65329 0.00000 0.00000 0.00000 1.30659 0.00000 0.00000 1.30659 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 794.725 0.000 0.000 794.725 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.619 0.000 0.000 -100.619 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4146830E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4146830E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3895660E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3895660E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312642E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312642E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105120E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105120E-01 :DEN : DENSITY INTEGRALS = -7306.507742 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51835 0.20497 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28716 -0.51835 -0.76880 v5,v5c,v5x -0.51986 0.20497 -0.72484 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14895 0.74866 -0.59971 v5,v5c,v5x 0.14895 0.74866 -0.59971 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4911086 -3.4911086 -3.4847196 -3.4847196 -3.4818038 :EIG00006: -3.4803918 -2.5413584 -2.5386130 -2.1100324 -2.1098688 :EIG00011: -2.1090668 -2.1090663 -2.1087018 -2.1087018 -2.1086234 :EIG00016: -2.1086234 -2.1072348 -2.1072210 -1.3820098 -1.3256287 :EIG00021: -1.1457319 -1.1457319 -1.1417292 -1.1414203 -1.1414203 :EIG00026: -1.1166551 -0.4273210 -0.3423965 -0.0393678 -0.0393678 :EIG00031: -0.0338264 0.0032462 0.0698163 0.0698163 0.1103637 :EIG00036: 0.1567851 0.1956012 0.1956012 0.2382530 0.2827132 :EIG00041: 0.2827132 0.3500518 0.3760248 0.3984955 0.4221927 :EIG00046: 0.4221927 0.4444948 0.4998911 0.6152119 0.6152119 :EIG00051: 0.6699376 0.6776000 0.7192920 0.7198066 0.7793896 :EIG00056: 0.7976372 0.8168212 0.8668817 0.8668817 0.8748447 :EIG00061: 0.8778998 0.8778998 0.9235795 0.9291942 1.0158422 :EIG00066: 1.0246236 1.0246236 1.1679431 1.2417199 1.2549796 :EIG00071: 1.2549796 1.2789431 1.4460461 1.4484326 1.4513255 :EIG00076: 1.4513255 1.4624386 1.4624386 1.5029022 1.5633229 :EIG00081: 1.6046090 1.6794657 1.7254954 1.7284450 1.7284450 :EIG00086: 1.7945512 1.8117963 1.8117963 1.8269245 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181079 0.227099 2.00000000 :BAN00039: 39 0.206249 0.284152 2.00000000 :BAN00040: 40 0.227462 0.284961 2.00000000 :BAN00041: 41 0.262352 0.316842 2.00000000 :BAN00042: 42 0.284418 0.352615 2.00000000 :BAN00043: 43 0.288232 0.387693 2.00000000 :BAN00044: 44 0.291035 0.398503 2.00000000 :BAN00045: 45 0.347377 0.422679 1.91142803 :BAN00046: 46 0.347377 0.422679 1.87361186 :BAN00047: 47 0.377258 0.508822 0.11844997 :BAN00048: 48 0.377457 0.523195 0.09649979 :BAN00049: 49 0.469088 0.615212 0.00000000 :BAN00050: 50 0.469088 0.615212 0.00000000 :BAN00051: 51 0.658951 0.741069 0.00000000 :BAN00052: 52 0.675940 0.760201 0.00000000 :BAN00053: 53 0.716575 0.785630 0.00000000 Energy to separate low and high energystates: -0.11223 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89890 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49467 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.060746 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4423 6.1899 0.0280 2.1280 4.3143 0.0000 1.3109 1.2554 1.1939 2.4296 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4464 0.0732 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1662 0.3792 0.1997 6.1167 0.3305 0.0219 0.2471 :VZZ001: EFG INSIDE SPHERE 1 = 0.876340 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788404 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1710 1.591110.0138 0.0103 0.5470 1.0441 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0839 -0.3476 0.0107 -0.5227 9.9573 -2.1087 0.0003 -2.3614 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1774 1.5804 0.2037 0.0565 0.3122 0.0101 0.3284 :VZZ002: EFG INSIDE SPHERE 2 = -4.363843 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892810 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1837 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1424 0.0056 -0.9328 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0799 0.1781 0.1359 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.027935 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346721 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1426 5.3196 0.0074 0.0096 0.1441 0.0019 0.1043 :VZZ004: EFG INSIDE SPHERE 4 = 1.325987 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.926605336 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3226231885 = 26.1800485254 sum_i Sigma_oo(i)*n(i)/2= 81.9578015746 *n/2= 81.9590466483 :EORB -0.681541737628 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385534198 Ry :2S 001: 2S -59.311009358 Ry :2PP001: 2P* -51.013107323 Ry :2P 001: 2P -50.095694072 Ry :3S 001: 3S -5.979226013 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 619.785 0.000 0.000 -619.785 :1S 002: 1S -860.212064068 Ry :2S 002: 2S -108.345227808 Ry :2PP002: 2P* -96.701677432 Ry :2P 002: 2P -94.014406660 Ry :3S 002: 3S -13.102652546 Ry :3PP002: 3P* -9.191629476 Ry :3P 002: 3P -8.822593315 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.581 0.000 0.000 97.581 :1S 003: 1S -289.310718628 Ry :2S 003: 2S -29.514750852 Ry :2PP003: 2P* -23.843397542 Ry :2P 003: 2P -23.572361836 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777355560 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.975096 0.000000 14883.115149 14889.090245 :RTO002: 2 39.007055 0.000000 34991.542784 35030.549838 :RTO003: 3 61.133406 0.000000 6037.072244 6098.205650 :RTO004: 4 23.386818 0.000000 439.213014 462.599831 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8225665 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0598125 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7875440 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928099 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467215 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8284442 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0584023 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877085 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929258 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467413 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015408 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001887 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000902 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000205 :DIS : CHARGE DISTANCE ( 0.0015408 for atom 1 spin 1) 0.0004601 :BIG check (qbig,qrms,qtot) 0.514D-03 0.550D-03 0.460D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95698 DISTAN 0.0001384 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0004395 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.390D+01 :INFO : Number of Memory Steps 8 Skipping 275 :INFO : Reduction 1.0563 Expected 0.0545 Next 0.0520 All 1.0533 :INFO : Bounds 0.473D-01 0.200D+00 0.192D+01 0.473D-01 :DIRM : MEMORY 8/8 RESCALE 3.901 RED 1.056 PRED 0.055 NEXT 0.052 :INFO : DMIXM and Projections 0.473D-01 0.520D-01 :DIRP : |BROYD|= 0.115D-03 |PRATT|= 0.941D-04 ANGLE= 120.9 DEGREES :DIRB : |BROYD|= 0.323D-03 |PRATT|= 0.877D-03 ANGLE= 129.9 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8284613 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0583978 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877029 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929272 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467415 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.909739 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.940 0.000 0.000 174.940 partial forces :FOR003: 3.ATOM 3.038 0.000 0.000 -3.038 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.940 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.038 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.940000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.038000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE759:759. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39260E+00 :EFG001: EFG = 0.99447 *10**21 V / m**2 V20 TOT/SRF= 0.86124 -0.02285 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49723 0.00000 0.00000 -0.49723 0.00000 0.00000 0.00000 -0.49723 0.00000 0.00000 -0.49723 0.00000 0.00000 0.00000 0.99447 0.00000 0.00000 0.99447 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17753E+00 :EFG002: EFG = -4.41090 *10**21 V / m**2 V20 TOT/SRF= -3.81995 -0.01412 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20545 0.00000 0.00000 2.20545 0.00000 0.00000 0.00000 2.20545 0.00000 0.00000 2.20545 0.00000 0.00000 0.00000 -4.41090 0.00000 0.00000 -4.41090 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10537E+00 :EFG003: EFG = -0.04141 *10**21 V / m**2 V20 TOT/SRF= -0.03586 -0.01077 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02070 0.00000 0.00000 0.02070 0.00000 0.00000 0.00000 0.02070 0.00000 0.00000 0.02070 0.00000 0.00000 0.00000 -0.04141 0.00000 0.00000 -0.04141 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51435E+00 :EFG004: EFG = 1.30666 *10**21 V / m**2 V20 TOT/SRF= 1.13160 -0.01523 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65333 0.00000 0.00000 -0.65333 0.00000 0.00000 0.00000 -0.65333 0.00000 0.00000 -0.65333 0.00000 0.00000 0.00000 1.30666 0.00000 0.00000 1.30666 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 794.829 0.000 0.000 794.829 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.624 0.000 0.000 -100.624 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4147144E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4147144E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3895976E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3895976E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312597E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312597E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105118E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105118E-01 :DEN : DENSITY INTEGRALS = -7306.506909 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51835 0.20498 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28715 -0.51835 -0.76881 v5,v5c,v5x -0.51986 0.20498 -0.72484 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14895 0.74866 -0.59971 v5,v5c,v5x 0.14895 0.74866 -0.59971 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4911136 -3.4911136 -3.4847246 -3.4847246 -3.4818247 :EIG00006: -3.4804127 -2.5413577 -2.5386122 -2.1100381 -2.1098744 :EIG00011: -2.1090724 -2.1090719 -2.1087069 -2.1087069 -2.1086285 :EIG00016: -2.1086285 -2.1072398 -2.1072260 -1.3820084 -1.3256272 :EIG00021: -1.1457314 -1.1457314 -1.1417282 -1.1414197 -1.1414197 :EIG00026: -1.1166541 -0.4273227 -0.3423987 -0.0393664 -0.0393664 :EIG00031: -0.0338253 0.0032475 0.0698178 0.0698178 0.1103611 :EIG00036: 0.1567849 0.1955936 0.1955936 0.2382517 0.2827076 :EIG00041: 0.2827076 0.3500383 0.3760141 0.3984936 0.4221847 :EIG00046: 0.4221847 0.4444921 0.4998904 0.6152057 0.6152057 :EIG00051: 0.6699371 0.6775979 0.7192911 0.7198054 0.7793899 :EIG00056: 0.7976376 0.8168214 0.8668823 0.8668823 0.8748444 :EIG00061: 0.8778998 0.8778998 0.9235786 0.9291901 1.0158394 :EIG00066: 1.0246236 1.0246236 1.1679437 1.2417193 1.2549789 :EIG00071: 1.2549789 1.2789431 1.4460440 1.4484309 1.4513240 :EIG00076: 1.4513240 1.4624378 1.4624378 1.5029014 1.5633216 :EIG00081: 1.6046091 1.6794644 1.7254956 1.7284443 1.7284443 :EIG00086: 1.7945520 1.8117956 1.8117956 1.8269221 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181076 0.227096 2.00000000 :BAN00039: 39 0.206243 0.284144 2.00000000 :BAN00040: 40 0.227457 0.284955 2.00000000 :BAN00041: 41 0.262348 0.316837 2.00000000 :BAN00042: 42 0.284413 0.352602 2.00000000 :BAN00043: 43 0.288223 0.387683 2.00000000 :BAN00044: 44 0.291036 0.398501 2.00000000 :BAN00045: 45 0.347367 0.422671 1.91143842 :BAN00046: 46 0.347367 0.422671 1.87361697 :BAN00047: 47 0.377246 0.508817 0.11845756 :BAN00048: 48 0.377445 0.523191 0.09648704 :BAN00049: 49 0.469081 0.615206 0.00000000 :BAN00050: 50 0.469081 0.615206 0.00000000 :BAN00051: 51 0.658951 0.741067 0.00000000 :BAN00052: 52 0.675938 0.760201 0.00000000 :BAN00053: 53 0.716574 0.785629 0.00000000 Energy to separate low and high energystates: -0.11223 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89889 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49466 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.060803 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4423 6.1900 0.0280 2.1280 4.3143 0.0000 1.3110 1.2554 1.1939 2.4297 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4465 0.0732 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1662 0.3792 0.1997 6.1168 0.3304 0.0219 0.2470 :VZZ001: EFG INSIDE SPHERE 1 = 0.871417 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788393 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1710 1.591010.0138 0.0103 0.5470 1.0441 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0839 -0.3476 0.0107 -0.5227 9.9573 -2.1087 0.0003 -2.3614 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1774 1.5804 0.2037 0.0565 0.3122 0.0101 0.3284 :VZZ002: EFG INSIDE SPHERE 2 = -4.363428 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892805 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1837 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1424 0.0056 -0.9328 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0799 0.1781 0.1359 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.027943 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346718 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1426 5.3196 0.0074 0.0096 0.1441 0.0019 0.1043 :VZZ004: EFG INSIDE SPHERE 4 = 1.326046 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.926942839 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3226231885 = 26.1800485254 sum_i Sigma_oo(i)*n(i)/2= 81.9578015746 *n/2= 81.9590466483 :EORB -0.681541737628 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385544964 Ry :2S 001: 2S -59.311022676 Ry :2PP001: 2P* -51.013120373 Ry :2P 001: 2P -50.095707145 Ry :3S 001: 3S -5.979236809 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 619.863 0.000 0.000 -619.863 :1S 002: 1S -860.212071907 Ry :2S 002: 2S -108.345234737 Ry :2PP002: 2P* -96.701684488 Ry :2P 002: 2P -94.014413698 Ry :3S 002: 3S -13.102658123 Ry :3PP002: 3P* -9.191635021 Ry :3P 002: 3P -8.822598828 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.584 0.000 0.000 97.584 :1S 003: 1S -289.310719412 Ry :2S 003: 2S -29.514750309 Ry :2PP003: 2P* -23.843397131 Ry :2P 003: 2P -23.572361417 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777351763 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.975095 0.000000 14883.115497 14889.090592 :RTO002: 2 39.007095 0.000000 34991.542779 35030.549874 :RTO003: 3 61.133395 0.000000 6037.072266 6098.205662 :RTO004: 4 23.386808 0.000000 439.213008 462.599816 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8224899 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0598695 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7875333 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928051 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467184 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8284613 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0583978 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877029 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929272 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467415 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016084 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001983 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000950 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000238 :DIS : CHARGE DISTANCE ( 0.0016084 for atom 1 spin 1) 0.0004814 :BIG check (qbig,qrms,qtot) 0.536D-03 0.574D-03 0.481D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95696 DISTAN 0.0001456 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0004598 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.416D+01 :INFO : Number of Memory Steps 8 Skipping 276 :INFO : Reduction 1.0493 Expected 0.0520 Next 0.0448 All 1.0464 :INFO : Bounds 0.452D-01 0.200D+00 0.223D+01 0.452D-01 :DIRM : MEMORY 8/8 RESCALE 4.162 RED 1.049 PRED 0.052 NEXT 0.045 :INFO : DMIXM and Projections 0.452D-01 0.448D-01 :DIRP : |BROYD|= 0.139D-03 |PRATT|= 0.101D-03 ANGLE= 50.7 DEGREES :DIRB : |BROYD|= 0.423D-03 |PRATT|= 0.877D-03 ANGLE= 45.1 DEGREES MSEC1 MIXING SCHEME WITH 0.045 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8284273 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0584075 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877093 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929251 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467444 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.909753 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.966 0.000 0.000 174.966 partial forces :FOR003: 3.ATOM 3.040 0.000 0.000 -3.040 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.966 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.040 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.966000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.040000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE760:760. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39259E+00 :EFG001: EFG = 0.98920 *10**21 V / m**2 V20 TOT/SRF= 0.85667 -0.02287 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49460 0.00000 0.00000 -0.49460 0.00000 0.00000 0.00000 -0.49460 0.00000 0.00000 -0.49460 0.00000 0.00000 0.00000 0.98920 0.00000 0.00000 0.98920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17753E+00 :EFG002: EFG = -4.40988 *10**21 V / m**2 V20 TOT/SRF= -3.81907 -0.01411 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20494 0.00000 0.00000 2.20494 0.00000 0.00000 0.00000 2.20494 0.00000 0.00000 2.20494 0.00000 0.00000 0.00000 -4.40988 0.00000 0.00000 -4.40988 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10537E+00 :EFG003: EFG = -0.04134 *10**21 V / m**2 V20 TOT/SRF= -0.03580 -0.01077 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02067 0.00000 0.00000 0.02067 0.00000 0.00000 0.00000 0.02067 0.00000 0.00000 0.02067 0.00000 0.00000 0.00000 -0.04134 0.00000 0.00000 -0.04134 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51435E+00 :EFG004: EFG = 1.30654 *10**21 V / m**2 V20 TOT/SRF= 1.13150 -0.01523 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65327 0.00000 0.00000 -0.65327 0.00000 0.00000 0.00000 -0.65327 0.00000 0.00000 -0.65327 0.00000 0.00000 0.00000 1.30654 0.00000 0.00000 1.30654 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 794.714 0.000 0.000 794.714 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.602 0.000 0.000 -100.602 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4146688E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4146688E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3895749E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3895749E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312632E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312632E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105117E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105117E-01 :DEN : DENSITY INTEGRALS = -7306.508009 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51836 0.20498 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28716 -0.51836 -0.76880 v5,v5c,v5x -0.51986 0.20498 -0.72484 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14895 0.74866 -0.59971 v5,v5c,v5x 0.14895 0.74866 -0.59971 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4911059 -3.4911059 -3.4847168 -3.4847168 -3.4817940 :EIG00006: -3.4803820 -2.5413588 -2.5386133 -2.1100337 -2.1098700 :EIG00011: -2.1090680 -2.1090676 -2.1087032 -2.1087032 -2.1086249 :EIG00016: -2.1086249 -2.1072363 -2.1072225 -1.3820061 -1.3256244 :EIG00021: -1.1457321 -1.1457321 -1.1417297 -1.1414205 -1.1414205 :EIG00026: -1.1166552 -0.4273216 -0.3423968 -0.0393642 -0.0393642 :EIG00031: -0.0338232 0.0032500 0.0698203 0.0698203 0.1103644 :EIG00036: 0.1567851 0.1956039 0.1956039 0.2382536 0.2827148 :EIG00041: 0.2827148 0.3500577 0.3760294 0.3984967 0.4221958 :EIG00046: 0.4221958 0.4444961 0.4998914 0.6152140 0.6152140 :EIG00051: 0.6699373 0.6776011 0.7192920 0.7198072 0.7793896 :EIG00056: 0.7976371 0.8168210 0.8668814 0.8668814 0.8748448 :EIG00061: 0.8778996 0.8778996 0.9235803 0.9291954 1.0158429 :EIG00066: 1.0246234 1.0246234 1.1679430 1.2417197 1.2549795 :EIG00071: 1.2549795 1.2789432 1.4460459 1.4484319 1.4513255 :EIG00076: 1.4513255 1.4624394 1.4624394 1.5029023 1.5633232 :EIG00081: 1.6046090 1.6794664 1.7254950 1.7284448 1.7284448 :EIG00086: 1.7945522 1.8117961 1.8117961 1.8269249 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181079 0.227099 2.00000000 :BAN00039: 39 0.206251 0.284155 2.00000000 :BAN00040: 40 0.227464 0.284963 2.00000000 :BAN00041: 41 0.262354 0.316844 2.00000000 :BAN00042: 42 0.284420 0.352621 2.00000000 :BAN00043: 43 0.288236 0.387697 2.00000000 :BAN00044: 44 0.291035 0.398504 2.00000000 :BAN00045: 45 0.347382 0.422682 1.91142702 :BAN00046: 46 0.347382 0.422682 1.87361410 :BAN00047: 47 0.377264 0.508824 0.11845064 :BAN00048: 48 0.377463 0.523197 0.09650823 :BAN00049: 49 0.469092 0.615214 0.00000000 :BAN00050: 50 0.469092 0.615214 0.00000000 :BAN00051: 51 0.658952 0.741069 0.00000000 :BAN00052: 52 0.675941 0.760201 0.00000000 :BAN00053: 53 0.716575 0.785630 0.00000000 Energy to separate low and high energystates: -0.11223 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89890 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49467 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.060714 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4423 6.1899 0.0280 2.1280 4.3143 0.0000 1.3109 1.2554 1.1940 2.4296 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4464 0.0732 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1662 0.3792 0.1997 6.1167 0.3305 0.0219 0.2471 :VZZ001: EFG INSIDE SPHERE 1 = 0.878558 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788413 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1710 1.591110.0138 0.0103 0.5470 1.0441 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0839 -0.3476 0.0107 -0.5227 9.9573 -2.1087 0.0003 -2.3614 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1774 1.5804 0.2037 0.0565 0.3122 0.0101 0.3284 :VZZ002: EFG INSIDE SPHERE 2 = -4.364036 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892814 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1837 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1424 0.0056 -0.9328 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0799 0.1781 0.1359 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.027927 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346717 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1426 5.3196 0.0074 0.0096 0.1441 0.0019 0.1043 :VZZ004: EFG INSIDE SPHERE 4 = 1.325997 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.926469255 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3226231885 = 26.1800485254 sum_i Sigma_oo(i)*n(i)/2= 81.9578015746 *n/2= 81.9590466483 :EORB -0.681541737628 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385523937 Ry :2S 001: 2S -59.311000387 Ry :2PP001: 2P* -51.013098134 Ry :2P 001: 2P -50.095684904 Ry :3S 001: 3S -5.979220663 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 619.771 0.000 0.000 -619.771 :1S 002: 1S -860.212068501 Ry :2S 002: 2S -108.345231410 Ry :2PP002: 2P* -96.701681200 Ry :2P 002: 2P -94.014410406 Ry :3S 002: 3S -13.102654017 Ry :3PP002: 3P* -9.191630942 Ry :3P 002: 3P -8.822594746 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.563 0.000 0.000 97.563 :1S 003: 1S -289.310718250 Ry :2S 003: 2S -29.514751095 Ry :2PP003: 2P* -23.843397724 Ry :2P 003: 2P -23.572362022 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777347441 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.975098 0.000000 14883.115155 14889.090253 :RTO002: 2 39.007067 0.000000 34991.542833 35030.549901 :RTO003: 3 61.133417 0.000000 6037.072242 6098.205658 :RTO004: 4 23.386799 0.000000 439.213009 462.599809 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8226137 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0597802 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7875531 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928136 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467174 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8284273 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0584075 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877093 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929251 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467444 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015030 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001808 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000868 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000278 :DIS : CHARGE DISTANCE ( 0.0015030 for atom 1 spin 1) 0.0004496 :BIG check (qbig,qrms,qtot) 0.501D-03 0.536D-03 0.450D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95696 DISTAN 0.0001357 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0004288 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.448D+01 :INFO : Number of Memory Steps 8 Skipping 277 :INFO : Reduction 0.9323 Expected 0.0448 Next 0.0376 All 0.9324 :INFO : Bounds 0.485D-01 0.200D+00 0.266D+01 0.485D-01 :DIRM : MEMORY 8/8 RESCALE 4.485 RED 0.932 PRED 0.045 NEXT 0.038 :INFO : DMIXM and Projections 0.485D-01 0.376D-01 :DIRP : |BROYD|= 0.303D-03 |PRATT|= 0.109D-03 ANGLE= 38.8 DEGREES :DIRB : |BROYD|= 0.106D-02 |PRATT|= 0.878D-03 ANGLE= 40.6 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8283284 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0584371 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877250 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929207 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467530 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.909731 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.943 0.000 0.000 174.943 partial forces :FOR003: 3.ATOM 3.039 0.000 0.000 -3.039 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.943 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.039 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.943000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.039000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE761:761. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39258E+00 :EFG001: EFG = 0.97631 *10**21 V / m**2 V20 TOT/SRF= 0.84551 -0.02293 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48816 0.00000 0.00000 -0.48816 0.00000 0.00000 0.00000 -0.48816 0.00000 0.00000 -0.48816 0.00000 0.00000 0.00000 0.97631 0.00000 0.00000 0.97631 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17753E+00 :EFG002: EFG = -4.40593 *10**21 V / m**2 V20 TOT/SRF= -3.81565 -0.01408 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20297 0.00000 0.00000 2.20297 0.00000 0.00000 0.00000 2.20297 0.00000 0.00000 2.20297 0.00000 0.00000 0.00000 -4.40593 0.00000 0.00000 -4.40593 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10537E+00 :EFG003: EFG = -0.04125 *10**21 V / m**2 V20 TOT/SRF= -0.03572 -0.01076 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02062 0.00000 0.00000 0.02062 0.00000 0.00000 0.00000 0.02062 0.00000 0.00000 0.02062 0.00000 0.00000 0.00000 -0.04125 0.00000 0.00000 -0.04125 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51436E+00 :EFG004: EFG = 1.30624 *10**21 V / m**2 V20 TOT/SRF= 1.13124 -0.01523 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65312 0.00000 0.00000 -0.65312 0.00000 0.00000 0.00000 -0.65312 0.00000 0.00000 -0.65312 0.00000 0.00000 0.00000 1.30624 0.00000 0.00000 1.30624 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 794.494 0.000 0.000 794.494 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.583 0.000 0.000 -100.583 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4145690E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4145690E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3895507E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3895507E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312672E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312672E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105112E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105112E-01 :DEN : DENSITY INTEGRALS = -7306.510624 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51838 0.20498 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28718 -0.51838 -0.76880 v5,v5c,v5x -0.51985 0.20498 -0.72484 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14895 0.74865 -0.59970 v5,v5c,v5x 0.14895 0.74865 -0.59970 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4910817 -3.4910817 -3.4846923 -3.4846923 -3.4817132 :EIG00006: -3.4803010 -2.5413603 -2.5386149 -2.1100300 -2.1098663 :EIG00011: -2.1090646 -2.1090641 -2.1087015 -2.1087015 -2.1086231 :EIG00016: -2.1086231 -2.1072351 -2.1072213 -1.3819957 -1.3256123 :EIG00021: -1.1457329 -1.1457329 -1.1417322 -1.1414214 -1.1414214 :EIG00026: -1.1166563 -0.4273214 -0.3423943 -0.0393542 -0.0393542 :EIG00031: -0.0338140 0.0032610 0.0698318 0.0698318 0.1103720 :EIG00036: 0.1567864 0.1956302 0.1956302 0.2382606 0.2827323 :EIG00041: 0.2827323 0.3501086 0.3760695 0.3985082 0.4222247 :EIG00046: 0.4222247 0.4445100 0.4998944 0.6152352 0.6152352 :EIG00051: 0.6699366 0.6776104 0.7192951 0.7198127 0.7793899 :EIG00056: 0.7976370 0.8168210 0.8668800 0.8668800 0.8748465 :EIG00061: 0.8778995 0.8778995 0.9235853 0.9292083 1.0158513 :EIG00066: 1.0246223 1.0246223 1.1679422 1.2417204 1.2549803 :EIG00071: 1.2549803 1.2789439 1.4460495 1.4484322 1.4513286 :EIG00076: 1.4513286 1.4624438 1.4624438 1.5029053 1.5633267 :EIG00081: 1.6046091 1.6794729 1.7254931 1.7284453 1.7284453 :EIG00086: 1.7945550 1.8117966 1.8117966 1.8269307 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181085 0.227105 2.00000000 :BAN00039: 39 0.206274 0.284185 2.00000000 :BAN00040: 40 0.227482 0.284984 2.00000000 :BAN00041: 41 0.262367 0.316865 2.00000000 :BAN00042: 42 0.284439 0.352671 2.00000000 :BAN00043: 43 0.288271 0.387735 2.00000000 :BAN00044: 44 0.291030 0.398515 2.00000000 :BAN00045: 45 0.347422 0.422711 1.91140391 :BAN00046: 46 0.347422 0.422711 1.87360994 :BAN00047: 47 0.377311 0.508844 0.11843622 :BAN00048: 48 0.377510 0.523212 0.09656537 :BAN00049: 49 0.469122 0.615235 0.00000000 :BAN00050: 50 0.469122 0.615235 0.00000000 :BAN00051: 51 0.658955 0.741075 0.00000000 :BAN00052: 52 0.675950 0.760201 0.00000000 :BAN00053: 53 0.716575 0.785632 0.00000000 Energy to separate low and high energystates: -0.11222 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89893 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49470 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.060461 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4423 6.1896 0.0280 2.1280 4.3143 0.0000 1.3108 1.2556 1.1940 2.4292 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4464 0.0732 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1662 0.3792 0.1997 6.1164 0.3305 0.0219 0.2471 :VZZ001: EFG INSIDE SPHERE 1 = 0.896179 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788475 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1710 1.591110.0138 0.0103 0.5470 1.0441 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0839 -0.3476 0.0107 -0.5227 9.9573 -2.1087 0.0003 -2.3614 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1774 1.5804 0.2037 0.0565 0.3122 0.0101 0.3284 :VZZ002: EFG INSIDE SPHERE 2 = -4.365613 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892837 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1837 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0359 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1424 0.0056 -0.9327 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0799 0.1782 0.1359 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.027891 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346711 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1426 5.3196 0.0074 0.0096 0.1441 0.0019 0.1043 :VZZ004: EFG INSIDE SPHERE 4 = 1.325902 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.925266176 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3226231885 = 26.1800485254 sum_i Sigma_oo(i)*n(i)/2= 81.9578015746 *n/2= 81.9590466483 :EORB -0.681541737628 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385463627 Ry :2S 001: 2S -59.310935469 Ry :2PP001: 2P* -51.013033429 Ry :2P 001: 2P -50.095620186 Ry :3S 001: 3S -5.979175129 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 619.575 0.000 0.000 -619.575 :1S 002: 1S -860.212075154 Ry :2S 002: 2S -108.345236337 Ry :2PP002: 2P* -96.701686581 Ry :2P 002: 2P -94.014415728 Ry :3S 002: 3S -13.102651601 Ry :3PP002: 3P* -9.191628521 Ry :3P 002: 3P -8.822592208 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.530 0.000 0.000 97.530 :1S 003: 1S -289.310716065 Ry :2S 003: 2S -29.514752080 Ry :2PP003: 2P* -23.843398392 Ry :2P 003: 2P -23.572362708 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777326026 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.975120 0.000000 14883.114543 14889.089662 :RTO002: 2 39.007051 0.000000 34991.543121 35030.550172 :RTO003: 3 61.133473 0.000000 6037.072205 6098.205678 :RTO004: 4 23.386759 0.000000 439.213002 462.599760 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8229626 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0595271 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7876150 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928369 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467109 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8283284 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0584371 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877250 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929207 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467530 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011954 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001310 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000657 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000475 :DIS : CHARGE DISTANCE ( 0.0011954 for atom 1 spin 1) 0.0003599 :BIG check (qbig,qrms,qtot) 0.398D-03 0.426D-03 0.360D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95693 DISTAN 0.0001105 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0003419 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.489D+01 :INFO : Number of Memory Steps 8 Skipping 278 :INFO : Reduction 0.8059 Expected 0.0376 Next 0.0456 All 0.7977 :INFO : Bounds 0.608D-01 0.200D+00 0.219D+01 0.608D-01 :DIRM : MEMORY 8/8 RESCALE 4.891 RED 0.806 PRED 0.038 NEXT 0.046 :INFO : DMIXM and Projections 0.608D-01 0.456D-01 :DIRP : |BROYD|= 0.333D-04 |PRATT|= 0.121D-03 ANGLE= 32.9 DEGREES :DIRB : |BROYD|= 0.121D-03 |PRATT|= 0.880D-03 ANGLE= 41.7 DEGREES MSEC1 MIXING SCHEME WITH 0.061 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8283161 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0584415 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877269 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929207 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467529 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.909672 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.919 0.000 0.000 174.919 partial forces :FOR003: 3.ATOM 3.053 0.000 0.000 -3.053 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.919 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.053 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.919000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.053000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE762:762. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39258E+00 :EFG001: EFG = 0.97484 *10**21 V / m**2 V20 TOT/SRF= 0.84424 -0.02294 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48742 0.00000 0.00000 -0.48742 0.00000 0.00000 0.00000 -0.48742 0.00000 0.00000 -0.48742 0.00000 0.00000 0.00000 0.97484 0.00000 0.00000 0.97484 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17753E+00 :EFG002: EFG = -4.40509 *10**21 V / m**2 V20 TOT/SRF= -3.81492 -0.01408 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20255 0.00000 0.00000 2.20255 0.00000 0.00000 0.00000 2.20255 0.00000 0.00000 2.20255 0.00000 0.00000 0.00000 -4.40509 0.00000 0.00000 -4.40509 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10537E+00 :EFG003: EFG = -0.04126 *10**21 V / m**2 V20 TOT/SRF= -0.03573 -0.01076 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02063 0.00000 0.00000 0.02063 0.00000 0.00000 0.00000 0.02063 0.00000 0.00000 0.02063 0.00000 0.00000 0.00000 -0.04126 0.00000 0.00000 -0.04126 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51436E+00 :EFG004: EFG = 1.30622 *10**21 V / m**2 V20 TOT/SRF= 1.13122 -0.01523 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65311 0.00000 0.00000 -0.65311 0.00000 0.00000 0.00000 -0.65311 0.00000 0.00000 -0.65311 0.00000 0.00000 0.00000 1.30622 0.00000 0.00000 1.30622 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 794.480 0.000 0.000 794.480 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.571 0.000 0.000 -100.571 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4145577E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4145577E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3895579E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3895579E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312663E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312663E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105110E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105110E-01 :DEN : DENSITY INTEGRALS = -7306.510931 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51838 0.20498 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28718 -0.51838 -0.76880 v5,v5c,v5x -0.51985 0.20498 -0.72484 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14895 0.74865 -0.59970 v5,v5c,v5x 0.14895 0.74865 -0.59970 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4910784 -3.4910784 -3.4846891 -3.4846891 -3.4817039 :EIG00006: -3.4802917 -2.5413606 -2.5386152 -2.1100289 -2.1098653 :EIG00011: -2.1090636 -2.1090631 -2.1087007 -2.1087007 -2.1086224 :EIG00016: -2.1086224 -2.1072344 -2.1072206 -1.3819966 -1.3256132 :EIG00021: -1.1457332 -1.1457332 -1.1417325 -1.1414216 -1.1414216 :EIG00026: -1.1166567 -0.4273210 -0.3423937 -0.0393551 -0.0393551 :EIG00031: -0.0338147 0.0032602 0.0698309 0.0698309 0.1103732 :EIG00036: 0.1567868 0.1956335 0.1956335 0.2382619 0.2827346 :EIG00041: 0.2827346 0.3501145 0.3760742 0.3985101 0.4222283 :EIG00046: 0.4222283 0.4445121 0.4998946 0.6152378 0.6152378 :EIG00051: 0.6699366 0.6776114 0.7192958 0.7198131 0.7793897 :EIG00056: 0.7976368 0.8168208 0.8668797 0.8668797 0.8748465 :EIG00061: 0.8778994 0.8778994 0.9235854 0.9292098 1.0158521 :EIG00066: 1.0246222 1.0246222 1.1679421 1.2417206 1.2549803 :EIG00071: 1.2549803 1.2789435 1.4460502 1.4484324 1.4513290 :EIG00076: 1.4513290 1.4624439 1.4624439 1.5029058 1.5633272 :EIG00081: 1.6046089 1.6794737 1.7254931 1.7284453 1.7284453 :EIG00086: 1.7945546 1.8117967 1.8117967 1.8269315 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181086 0.227106 2.00000000 :BAN00039: 39 0.206277 0.284188 2.00000000 :BAN00040: 40 0.227484 0.284986 2.00000000 :BAN00041: 41 0.262368 0.316868 2.00000000 :BAN00042: 42 0.284441 0.352677 2.00000000 :BAN00043: 43 0.288275 0.387739 2.00000000 :BAN00044: 44 0.291030 0.398517 2.00000000 :BAN00045: 45 0.347427 0.422714 1.91139781 :BAN00046: 46 0.347427 0.422714 1.87360360 :BAN00047: 47 0.377317 0.508847 0.11842983 :BAN00048: 48 0.377515 0.523214 0.09656876 :BAN00049: 49 0.469126 0.615238 0.00000000 :BAN00050: 50 0.469126 0.615238 0.00000000 :BAN00051: 51 0.658955 0.741076 0.00000000 :BAN00052: 52 0.675951 0.760201 0.00000000 :BAN00053: 53 0.716575 0.785632 0.00000000 Energy to separate low and high energystates: -0.11222 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89893 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49470 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.060431 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4423 6.1896 0.0280 2.1280 4.3143 0.0000 1.3107 1.2556 1.1940 2.4292 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4464 0.0732 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1663 0.3792 0.1997 6.1164 0.3305 0.0219 0.2471 :VZZ001: EFG INSIDE SPHERE 1 = 0.898065 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788481 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1710 1.591110.0138 0.0103 0.5470 1.0441 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0839 -0.3476 0.0107 -0.5227 9.9573 -2.1087 0.0003 -2.3614 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1774 1.5804 0.2037 0.0565 0.3122 0.0101 0.3284 :VZZ002: EFG INSIDE SPHERE 2 = -4.365795 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892839 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1837 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0359 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1424 0.0056 -0.9327 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0799 0.1782 0.1360 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.027886 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346713 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1426 5.3196 0.0074 0.0096 0.1441 0.0019 0.1043 :VZZ004: EFG INSIDE SPHERE 4 = 1.325871 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.925140797 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3226231885 = 26.1800485254 sum_i Sigma_oo(i)*n(i)/2= 81.9578015746 *n/2= 81.9590466483 :EORB -0.681541737628 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385456117 Ry :2S 001: 2S -59.310927608 Ry :2PP001: 2P* -51.013025565 Ry :2P 001: 2P -50.095612324 Ry :3S 001: 3S -5.979169579 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 619.559 0.000 0.000 -619.559 :1S 002: 1S -860.212075023 Ry :2S 002: 2S -108.345236039 Ry :2PP002: 2P* -96.701686322 Ry :2P 002: 2P -94.014415465 Ry :3S 002: 3S -13.102650736 Ry :3PP002: 3P* -9.191627659 Ry :3P 002: 3P -8.822591338 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.520 0.000 0.000 97.520 :1S 003: 1S -289.310715994 Ry :2S 003: 2S -29.514752175 Ry :2PP003: 2P* -23.843398470 Ry :2P 003: 2P -23.572362787 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777327833 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.975122 0.000000 14883.114568 14889.089690 :RTO002: 2 39.007039 0.000000 34991.543129 35030.550168 :RTO003: 3 61.133477 0.000000 6037.072205 6098.205682 :RTO004: 4 23.386764 0.000000 439.213002 462.599766 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8230017 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0594968 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7876218 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928391 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467126 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8283161 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0584415 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877269 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929207 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467529 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011596 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001260 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000639 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000452 :DIS : CHARGE DISTANCE ( 0.0011596 for atom 1 spin 1) 0.0003487 :BIG check (qbig,qrms,qtot) 0.387D-03 0.413D-03 0.349D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95691 DISTAN 0.0001078 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0003319 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.543D+01 :INFO : Number of Memory Steps 8 Skipping 279 :INFO : Reduction 0.9729 Expected 0.0456 Next 0.0164 All 0.9709 :INFO : Bounds 0.626D-01 0.200D+00 0.611D+01 0.626D-01 :DIRM : MEMORY 8/8 RESCALE 5.434 RED 0.973 PRED 0.046 NEXT 0.016 :INFO : DMIXM and Projections 0.626D-01 0.164D-01 :DIRP : |BROYD|= 0.344D-03 |PRATT|= 0.135D-03 ANGLE= 32.0 DEGREES :DIRB : |BROYD|= 0.117D-02 |PRATT|= 0.882D-03 ANGLE= 44.1 DEGREES MSEC1 MIXING SCHEME WITH 0.063 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8282047 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0584813 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877459 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929211 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467493 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.909665 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.921 0.000 0.000 174.921 partial forces :FOR003: 3.ATOM 3.051 0.000 0.000 -3.051 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.921 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.051 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.921000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.051000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE763:763. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39258E+00 :EFG001: EFG = 0.96037 *10**21 V / m**2 V20 TOT/SRF= 0.83170 -0.02299 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48018 0.00000 0.00000 -0.48018 0.00000 0.00000 0.00000 -0.48018 0.00000 0.00000 -0.48018 0.00000 0.00000 0.00000 0.96037 0.00000 0.00000 0.96037 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17754E+00 :EFG002: EFG = -4.39713 *10**21 V / m**2 V20 TOT/SRF= -3.80803 -0.01404 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19857 0.00000 0.00000 2.19857 0.00000 0.00000 0.00000 2.19857 0.00000 0.00000 2.19857 0.00000 0.00000 0.00000 -4.39713 0.00000 0.00000 -4.39713 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10537E+00 :EFG003: EFG = -0.04131 *10**21 V / m**2 V20 TOT/SRF= -0.03578 -0.01074 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02066 0.00000 0.00000 0.02066 0.00000 0.00000 0.00000 0.02066 0.00000 0.00000 0.02066 0.00000 0.00000 0.00000 -0.04131 0.00000 0.00000 -0.04131 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51435E+00 :EFG004: EFG = 1.30601 *10**21 V / m**2 V20 TOT/SRF= 1.13104 -0.01524 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65301 0.00000 0.00000 -0.65301 0.00000 0.00000 0.00000 -0.65301 0.00000 0.00000 -0.65301 0.00000 0.00000 0.00000 1.30601 0.00000 0.00000 1.30601 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 794.342 0.000 0.000 794.342 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.443 0.000 0.000 -100.443 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4144400E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4144400E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3896236E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3896236E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312586E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312586E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105088E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105088E-01 :DEN : DENSITY INTEGRALS = -7306.513905 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51839 0.20498 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28719 -0.51839 -0.76880 v5,v5c,v5x -0.51986 0.20498 -0.72484 :VZERY:v0,v0c,v0x -0.71388 0.00000 -0.71388 v5,v5c,v5x -0.71388 0.00000 -0.71388 :VZERX:v0,v0c,v0x 0.14894 0.74864 -0.59970 v5,v5c,v5x 0.14894 0.74864 -0.59970 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4910523 -3.4910523 -3.4846626 -3.4846626 -3.4816190 :EIG00006: -3.4802067 -2.5413635 -2.5386181 -2.1100135 -2.1098498 :EIG00011: -2.1090484 -2.1090479 -2.1086879 -2.1086879 -2.1086095 :EIG00016: -2.1086095 -2.1072224 -2.1072085 -1.3820090 -1.3256270 :EIG00021: -1.1457356 -1.1457356 -1.1417364 -1.1414240 -1.1414240 :EIG00026: -1.1166616 -0.4273164 -0.3423869 -0.0393674 -0.0393674 :EIG00031: -0.0338247 0.0032485 0.0698173 0.0698173 0.1103839 :EIG00036: 0.1567886 0.1956632 0.1956632 0.2382712 0.2827559 :EIG00041: 0.2827559 0.3501685 0.3761168 0.3985236 0.4222604 :EIG00046: 0.4222604 0.4445275 0.4998968 0.6152619 0.6152619 :EIG00051: 0.6699364 0.6776208 0.7193008 0.7198174 0.7793873 :EIG00056: 0.7976354 0.8168188 0.8668763 0.8668763 0.8748470 :EIG00061: 0.8778978 0.8778978 0.9235850 0.9292241 1.0158603 :EIG00066: 1.0246215 1.0246215 1.1679408 1.2417236 1.2549805 :EIG00071: 1.2549805 1.2789392 1.4460562 1.4484356 1.4513325 :EIG00076: 1.4513325 1.4624442 1.4624442 1.5029104 1.5633319 :EIG00081: 1.6046063 1.6794815 1.7254932 1.7284458 1.7284458 :EIG00086: 1.7945497 1.8117976 1.8117976 1.8269389 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181096 0.227115 2.00000000 :BAN00039: 39 0.206303 0.284220 2.00000000 :BAN00040: 40 0.227505 0.285008 2.00000000 :BAN00041: 41 0.262385 0.316892 2.00000000 :BAN00042: 42 0.284463 0.352731 2.00000000 :BAN00043: 43 0.288312 0.387778 2.00000000 :BAN00044: 44 0.291029 0.398531 2.00000000 :BAN00045: 45 0.347470 0.422746 1.91136697 :BAN00046: 46 0.347470 0.422746 1.87359019 :BAN00047: 47 0.377367 0.508869 0.11840704 :BAN00048: 48 0.377566 0.523231 0.09662320 :BAN00049: 49 0.469159 0.615262 0.00000000 :BAN00050: 50 0.469159 0.615262 0.00000000 :BAN00051: 51 0.658959 0.741083 0.00000000 :BAN00052: 52 0.675959 0.760202 0.00000000 :BAN00053: 53 0.716578 0.785632 0.00000000 Energy to separate low and high energystates: -0.11223 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89896 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49473 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.060171 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4423 6.1893 0.0280 2.1280 4.3143 0.0000 1.3106 1.2557 1.1941 2.4288 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4463 0.0732 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1663 0.3792 0.1997 6.1161 0.3305 0.0219 0.2471 :VZZ001: EFG INSIDE SPHERE 1 = 0.916489 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788534 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1710 1.591210.0138 0.0103 0.5470 1.0441 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0839 -0.3476 0.0107 -0.5226 9.9573 -2.1087 0.0003 -2.3615 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1774 1.5805 0.2037 0.0565 0.3122 0.0101 0.3284 :VZZ002: EFG INSIDE SPHERE 2 = -4.367430 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892858 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0359 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1424 0.0056 -0.9327 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0799 0.1782 0.1360 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.027835 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346733 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1426 5.3196 0.0074 0.0096 0.1441 0.0019 0.1043 :VZZ004: EFG INSIDE SPHERE 4 = 1.325557 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.923995554 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3226231885 = 26.1800485254 sum_i Sigma_oo(i)*n(i)/2= 81.9578015746 *n/2= 81.9590466483 :EORB -0.681541737628 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385391967 Ry :2S 001: 2S -59.310860465 Ry :2PP001: 2P* -51.012958399 Ry :2P 001: 2P -50.095545168 Ry :3S 001: 3S -5.979121471 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 619.404 0.000 0.000 -619.404 :1S 002: 1S -860.212062192 Ry :2S 002: 2S -108.345223077 Ry :2PP002: 2P* -96.701673452 Ry :2P 002: 2P -94.014402585 Ry :3S 002: 3S -13.102636536 Ry :3PP002: 3P* -9.191613536 Ry :3P 002: 3P -8.822577227 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.413 0.000 0.000 97.413 :1S 003: 1S -289.310714735 Ry :2S 003: 2S -29.514753029 Ry :2PP003: 2P* -23.843399100 Ry :2P 003: 2P -23.572363432 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777355319 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.975140 0.000000 14883.114854 14889.089993 :RTO002: 2 39.006876 0.000000 34991.543061 35030.549937 :RTO003: 3 61.133507 0.000000 6037.072204 6098.205711 :RTO004: 4 23.386833 0.000000 439.213019 462.599852 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8233379 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0592371 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7876741 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928578 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467331 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8282047 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0584813 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877459 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929211 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467493 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008521 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000877 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000487 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000141 :DIS : CHARGE DISTANCE ( 0.0008521 for atom 1 spin 1) 0.0002507 :BIG check (qbig,qrms,qtot) 0.284D-03 0.303D-03 0.251D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95677 DISTAN 0.0000820 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0002437 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.597D+01 :INFO : Number of Memory Steps 8 Skipping 280 :INFO : Reduction 0.7476 Expected 0.0164 Next 0.0798 All 0.7348 :INFO : Bounds 0.852D-01 0.200D+00 0.125D+01 0.852D-01 :DIRM : MEMORY 8/8 RESCALE 5.970 RED 0.748 PRED 0.016 NEXT 0.080 :INFO : DMIXM and Projections 0.852D-01 0.798D-01 :DIRP : |BROYD|= 0.110D-02 |PRATT|= 0.154D-03 ANGLE= 32.0 DEGREES :DIRB : |BROYD|= 0.319D-02 |PRATT|= 0.884D-03 ANGLE= 41.4 DEGREES MSEC1 MIXING SCHEME WITH 0.085 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8279327 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0585670 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878007 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929154 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467505 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.909603 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.938 0.000 0.000 174.938 partial forces :FOR003: 3.ATOM 3.030 0.000 0.000 -3.030 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.938 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.030 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.938000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.030000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE764:764. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39255E+00 :EFG001: EFG = 0.92360 *10**21 V / m**2 V20 TOT/SRF= 0.79986 -0.02317 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.46180 0.00000 0.00000 -0.46180 0.00000 0.00000 0.00000 -0.46180 0.00000 0.00000 -0.46180 0.00000 0.00000 0.00000 0.92360 0.00000 0.00000 0.92360 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17755E+00 :EFG002: EFG = -4.38235 *10**21 V / m**2 V20 TOT/SRF= -3.79523 -0.01395 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19118 0.00000 0.00000 2.19118 0.00000 0.00000 0.00000 2.19118 0.00000 0.00000 2.19118 0.00000 0.00000 0.00000 -4.38235 0.00000 0.00000 -4.38235 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10536E+00 :EFG003: EFG = -0.04120 *10**21 V / m**2 V20 TOT/SRF= -0.03568 -0.01072 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02060 0.00000 0.00000 0.02060 0.00000 0.00000 0.00000 0.02060 0.00000 0.00000 0.02060 0.00000 0.00000 0.00000 -0.04120 0.00000 0.00000 -0.04120 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51435E+00 :EFG004: EFG = 1.30533 *10**21 V / m**2 V20 TOT/SRF= 1.13045 -0.01525 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65267 0.00000 0.00000 -0.65267 0.00000 0.00000 0.00000 -0.65267 0.00000 0.00000 -0.65267 0.00000 0.00000 0.00000 1.30533 0.00000 0.00000 1.30533 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 793.796 0.000 0.000 793.796 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.326 0.000 0.000 -100.326 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4141468E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4141468E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3896258E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3896258E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312598E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312598E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105061E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105061E-01 :DEN : DENSITY INTEGRALS = -7306.521788 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51844 0.20497 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28723 -0.51844 -0.76879 v5,v5c,v5x -0.51986 0.20497 -0.72484 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14893 0.74862 -0.59969 v5,v5c,v5x 0.14893 0.74862 -0.59969 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4909881 -3.4909881 -3.4845978 -3.4845978 -3.4813937 :EIG00006: -3.4799811 -2.5413677 -2.5386223 -2.1099787 -2.1098150 :EIG00011: -2.1090143 -2.1090138 -2.1086595 -2.1086595 -2.1085812 :EIG00016: -2.1085812 -2.1071957 -2.1071819 -1.3820160 -1.3256342 :EIG00021: -1.1457385 -1.1457385 -1.1417430 -1.1414268 -1.1414268 :EIG00026: -1.1166684 -0.4273086 -0.3423720 -0.0393745 -0.0393745 :EIG00031: -0.0338292 0.0032432 0.0698098 0.0698098 0.1104084 :EIG00036: 0.1567898 0.1957394 0.1957394 0.2382888 0.2828092 :EIG00041: 0.2828092 0.3503115 0.3762300 0.3985527 0.4223429 :EIG00046: 0.4223429 0.4445628 0.4999038 0.6153251 0.6153251 :EIG00051: 0.6699362 0.6776471 0.7193110 0.7198320 0.7793860 :EIG00056: 0.7976348 0.8168178 0.8668707 0.8668707 0.8748512 :EIG00061: 0.8778974 0.8778974 0.9235921 0.9292613 1.0158848 :EIG00066: 1.0246189 1.0246189 1.1679371 1.2417294 1.2549825 :EIG00071: 1.2549825 1.2789359 1.4460704 1.4484425 1.4513416 :EIG00076: 1.4513416 1.4624511 1.4624511 1.5029216 1.5633431 :EIG00081: 1.6046035 1.6795020 1.7254906 1.7284481 1.7284481 :EIG00086: 1.7945467 1.8118002 1.8118002 1.8269580 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181119 0.227137 2.00000000 :BAN00039: 39 0.206369 0.284303 2.00000000 :BAN00040: 40 0.227558 0.285061 2.00000000 :BAN00041: 41 0.262424 0.316949 2.00000000 :BAN00042: 42 0.284517 0.352871 2.00000000 :BAN00043: 43 0.288409 0.387882 2.00000000 :BAN00044: 44 0.291020 0.398560 2.00000000 :BAN00045: 45 0.347583 0.422828 1.91129255 :BAN00046: 46 0.347583 0.422828 1.87357402 :BAN00047: 47 0.377498 0.508926 0.11835570 :BAN00048: 48 0.377697 0.523275 0.09677773 :BAN00049: 49 0.469243 0.615325 0.00000000 :BAN00050: 50 0.469243 0.615325 0.00000000 :BAN00051: 51 0.658970 0.741102 0.00000000 :BAN00052: 52 0.675984 0.760203 0.00000000 :BAN00053: 53 0.716582 0.785635 0.00000000 Energy to separate low and high energystates: -0.11224 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89903 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49480 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059501 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4424 6.1886 0.0280 2.1280 4.3144 0.0000 1.3102 1.2562 1.1943 2.4279 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4462 0.0732 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1663 0.3793 0.1997 6.1154 0.3306 0.0219 0.2471 :VZZ001: EFG INSIDE SPHERE 1 = 0.966711 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788675 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1710 1.591310.0138 0.0104 0.5471 1.0442 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0839 -0.3476 0.0107 -0.5226 9.9573 -2.1087 0.0003 -2.3616 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1774 1.5806 0.2038 0.0565 0.3123 0.0101 0.3285 :VZZ002: EFG INSIDE SPHERE 2 = -4.371776 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892911 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0359 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1424 0.0056 -0.9327 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0799 0.1782 0.1360 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.027722 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346759 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1427 5.3196 0.0074 0.0096 0.1442 0.0019 0.1043 :VZZ004: EFG INSIDE SPHERE 4 = 1.324977 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.920725821 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3226231885 = 26.1800485254 sum_i Sigma_oo(i)*n(i)/2= 81.9578015746 *n/2= 81.9590466483 :EORB -0.681541737628 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385240981 Ry :2S 001: 2S -59.310690041 Ry :2PP001: 2P* -51.012789429 Ry :2P 001: 2P -50.095376088 Ry :3S 001: 3S -5.978997110 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.881 0.000 0.000 -618.881 :1S 002: 1S -860.212034937 Ry :2S 002: 2S -108.345196605 Ry :2PP002: 2P* -96.701647143 Ry :2P 002: 2P -94.014376258 Ry :3S 002: 3S -13.102604920 Ry :3PP002: 3P* -9.191582057 Ry :3P 002: 3P -8.822545714 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.296 0.000 0.000 97.296 :1S 003: 1S -289.310709925 Ry :2S 003: 2S -29.514754471 Ry :2PP003: 2P* -23.843399904 Ry :2P 003: 2P -23.572364274 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777374955 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.975218 0.000000 14883.114044 14889.089261 :RTO002: 2 39.006558 0.000000 34991.543246 35030.549804 :RTO003: 3 61.133612 0.000000 6037.072140 6098.205753 :RTO004: 4 23.386903 0.000000 439.213040 462.599943 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8242358 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0585675 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878155 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929111 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467591 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8279327 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0585670 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878007 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929154 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467505 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000418 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000213 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000065 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000187 :DIS : CHARGE DISTANCE ( 0.0000418 for atom 1 spin 1) 0.0000221 :BIG check (qbig,qrms,qtot) 0.139D-04 0.180D-04 0.221D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95661 DISTAN 0.0000172 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0000143 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.522D+01 :INFO : Number of Memory Steps 8 Skipping 281 :INFO : Reduction 0.1536 Expected 0.0798 Next 0.8444 All 0.0661 :INFO : Bounds 0.170D+00 0.200D+00 0.118D+00 0.118D+00 :DIRM : MEMORY 8/8 RESCALE 5.219 RED 0.154 PRED 0.080 NEXT 0.844 :INFO : DMIXM and Projections 0.118D+00 0.844D+00 :DIRP : |BROYD|= 0.655D-04 |PRATT|= 0.391D-04 ANGLE= 38.7 DEGREES :DIRB : |BROYD|= 0.173D-03 |PRATT|= 0.809D-04 ANGLE= 28.4 DEGREES MSEC1 MIXING SCHEME WITH 0.118 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8279256 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0585660 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878054 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929148 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467510 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.909444 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.915 0.000 0.000 174.915 partial forces :FOR003: 3.ATOM 3.030 0.000 0.000 -3.030 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.915 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.030 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.915000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.030000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE765:765. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39254E+00 :EFG001: EFG = 0.92290 *10**21 V / m**2 V20 TOT/SRF= 0.79925 -0.02318 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.46145 0.00000 0.00000 -0.46145 0.00000 0.00000 0.00000 -0.46145 0.00000 0.00000 -0.46145 0.00000 0.00000 0.00000 0.92290 0.00000 0.00000 0.92290 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17755E+00 :EFG002: EFG = -4.38191 *10**21 V / m**2 V20 TOT/SRF= -3.79485 -0.01394 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19096 0.00000 0.00000 2.19096 0.00000 0.00000 0.00000 2.19096 0.00000 0.00000 2.19096 0.00000 0.00000 0.00000 -4.38191 0.00000 0.00000 -4.38191 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10536E+00 :EFG003: EFG = -0.04119 *10**21 V / m**2 V20 TOT/SRF= -0.03567 -0.01072 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02060 0.00000 0.00000 0.02060 0.00000 0.00000 0.00000 0.02060 0.00000 0.00000 0.02060 0.00000 0.00000 0.00000 -0.04119 0.00000 0.00000 -0.04119 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51435E+00 :EFG004: EFG = 1.30530 *10**21 V / m**2 V20 TOT/SRF= 1.13042 -0.01524 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65265 0.00000 0.00000 -0.65265 0.00000 0.00000 0.00000 -0.65265 0.00000 0.00000 -0.65265 0.00000 0.00000 0.00000 1.30530 0.00000 0.00000 1.30530 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 793.772 0.000 0.000 793.772 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.366 0.000 0.000 -100.366 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4141441E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4141441E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3896165E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3896165E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312603E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312603E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105064E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105064E-01 :DEN : DENSITY INTEGRALS = -7306.522040 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51845 0.20497 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28724 -0.51845 -0.76879 v5,v5c,v5x -0.51986 0.20497 -0.72484 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14893 0.74862 -0.59969 v5,v5c,v5x 0.14893 0.74862 -0.59969 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4909903 -3.4909903 -3.4845999 -3.4845999 -3.4813904 :EIG00006: -3.4799778 -2.5413670 -2.5386216 -2.1099753 -2.1098116 :EIG00011: -2.1090109 -2.1090104 -2.1086564 -2.1086564 -2.1085781 :EIG00016: -2.1085781 -2.1071927 -2.1071789 -1.3820130 -1.3256309 :EIG00021: -1.1457377 -1.1457377 -1.1417422 -1.1414261 -1.1414261 :EIG00026: -1.1166673 -0.4273092 -0.3423716 -0.0393715 -0.0393715 :EIG00031: -0.0338268 0.0032463 0.0698131 0.0698131 0.1104076 :EIG00036: 0.1567876 0.1957396 0.1957396 0.2382855 0.2828091 :EIG00041: 0.2828091 0.3503132 0.3762315 0.3985495 0.4223429 :EIG00046: 0.4223429 0.4445599 0.4999039 0.6153261 0.6153261 :EIG00051: 0.6699363 0.6776483 0.7193098 0.7198334 0.7793870 :EIG00056: 0.7976356 0.8168187 0.8668710 0.8668710 0.8748521 :EIG00061: 0.8778982 0.8778982 0.9235931 0.9292612 1.0158858 :EIG00066: 1.0246185 1.0246185 1.1679368 1.2417293 1.2549824 :EIG00071: 1.2549824 1.2789368 1.4460700 1.4484425 1.4513410 :EIG00076: 1.4513410 1.4624521 1.4624521 1.5029221 1.5633428 :EIG00081: 1.6046039 1.6795032 1.7254900 1.7284482 1.7284482 :EIG00086: 1.7945482 1.8118001 1.8118001 1.8269581 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181118 0.227137 2.00000000 :BAN00039: 39 0.206369 0.284304 2.00000000 :BAN00040: 40 0.227557 0.285061 2.00000000 :BAN00041: 41 0.262423 0.316947 2.00000000 :BAN00042: 42 0.284515 0.352872 2.00000000 :BAN00043: 43 0.288409 0.387884 2.00000000 :BAN00044: 44 0.291019 0.398557 2.00000000 :BAN00045: 45 0.347583 0.422828 1.91128966 :BAN00046: 46 0.347583 0.422828 1.87357690 :BAN00047: 47 0.377499 0.508926 0.11835267 :BAN00048: 48 0.377698 0.523275 0.09678077 :BAN00049: 49 0.469242 0.615326 0.00000000 :BAN00050: 50 0.469242 0.615326 0.00000000 :BAN00051: 51 0.658971 0.741102 0.00000000 :BAN00052: 52 0.675985 0.760204 0.00000000 :BAN00053: 53 0.716582 0.785636 0.00000000 Energy to separate low and high energystates: -0.11223 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89903 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49493 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.058504 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4424 6.1875 0.0280 2.1281 4.3143 0.0000 1.3090 1.2544 1.1949 2.4292 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4462 0.0732 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1665 0.3793 0.1998 6.1143 0.3307 0.0219 0.2472 :VZZ001: EFG INSIDE SPHERE 1 = 0.959258 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.789107 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591810.0138 0.0103 0.5475 1.0444 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0839 -0.3476 0.0107 -0.5226 9.9573 -2.1087 0.0003 -2.3616 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1773 1.5811 0.2036 0.0565 0.3126 0.0101 0.3286 :VZZ002: EFG INSIDE SPHERE 2 = -4.417684 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892982 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1839 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0359 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1424 0.0056 -0.9327 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0799 0.1783 0.1360 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.027351 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346800 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1425 5.3197 0.0074 0.0096 0.1441 0.0019 0.1043 :VZZ004: EFG INSIDE SPHERE 4 = 1.324239 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.919409419 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2949932979 = 26.1761437403 sum_i Sigma_oo(i)*n(i)/2= 81.9333371834 *n/2= 81.8966680175 :EORB -0.67643376658 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385246944 Ry :2S 001: 2S -59.310691608 Ry :2PP001: 2P* -51.012791538 Ry :2P 001: 2P -50.095378149 Ry :3S 001: 3S -5.978997242 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.853 0.000 0.000 -618.853 :1S 002: 1S -860.212027541 Ry :2S 002: 2S -108.345190635 Ry :2PP002: 2P* -96.701640926 Ry :2P 002: 2P -94.014370074 Ry :3S 002: 3S -13.102601537 Ry :3PP002: 3P* -9.191578687 Ry :3P 002: 3P -8.822542386 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.326 0.000 0.000 97.326 :1S 003: 1S -289.310710845 Ry :2S 003: 2S -29.514754557 Ry :2PP003: 2P* -23.843400080 Ry :2P 003: 2P -23.572364445 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777368909 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.976071 0.000000 14883.114007 14889.090078 :RTO002: 2 39.004302 0.000000 34991.543163 35030.547465 :RTO003: 3 61.133683 0.000000 6037.072146 6098.205829 :RTO004: 4 23.386960 0.000000 439.213036 462.599996 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8251402 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0575706 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7882477 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929823 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3468003 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8279256 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0585660 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878054 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929148 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467510 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006923 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004290 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000538 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000455 :DIS : CHARGE DISTANCE ( 0.0006923 for atom 1 spin 1) 0.0003052 :BIG check (qbig,qrms,qtot) 0.231D-03 0.289D-03 0.305D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95661 DISTAN 0.0001550 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0002163 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.496D+01 :INFO : Number of Memory Steps 8 Skipping 282 :INFO : Reduction 12.4889 Expected 0.8444 Next 0.0546 All 14.0779 :INFO : Bounds 0.592D-01 0.200D+00 0.183D+01 0.592D-01 :DIRM : MEMORY 8/8 RESCALE 4.960 RED 12.489 PRED 0.844 NEXT 0.055 :INFO : DMIXM and Projections 0.592D-01 0.546D-01 :DIRP : |BROYD|= 0.365D-04 |PRATT|= 0.168D-03 ANGLE= 128.0 DEGREES :DIRB : |BROYD|= 0.100D-03 |PRATT|= 0.563D-03 ANGLE= 128.1 DEGREES MSEC1 MIXING SCHEME WITH 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8279191 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0585714 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878024 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929149 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467519 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.903128 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.919 0.000 0.000 174.919 partial forces :FOR003: 3.ATOM 3.040 0.000 0.000 -3.040 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.919 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.040 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.919000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.040000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE766:766. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39255E+00 :EFG001: EFG = 0.92229 *10**21 V / m**2 V20 TOT/SRF= 0.79873 -0.02318 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.46115 0.00000 0.00000 -0.46115 0.00000 0.00000 0.00000 -0.46115 0.00000 0.00000 -0.46115 0.00000 0.00000 0.00000 0.92229 0.00000 0.00000 0.92229 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17755E+00 :EFG002: EFG = -4.38147 *10**21 V / m**2 V20 TOT/SRF= -3.79446 -0.01394 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19073 0.00000 0.00000 2.19073 0.00000 0.00000 0.00000 2.19073 0.00000 0.00000 2.19073 0.00000 0.00000 0.00000 -4.38147 0.00000 0.00000 -4.38147 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10536E+00 :EFG003: EFG = -0.04120 *10**21 V / m**2 V20 TOT/SRF= -0.03568 -0.01071 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02060 0.00000 0.00000 0.02060 0.00000 0.00000 0.00000 0.02060 0.00000 0.00000 0.02060 0.00000 0.00000 0.00000 -0.04120 0.00000 0.00000 -0.04120 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51435E+00 :EFG004: EFG = 1.30530 *10**21 V / m**2 V20 TOT/SRF= 1.13042 -0.01525 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65265 0.00000 0.00000 -0.65265 0.00000 0.00000 0.00000 -0.65265 0.00000 0.00000 -0.65265 0.00000 0.00000 0.00000 1.30530 0.00000 0.00000 1.30530 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 793.760 0.000 0.000 793.760 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.326 0.000 0.000 -100.326 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4141350E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4141350E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3896313E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3896313E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312591E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312591E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105060E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105060E-01 :DEN : DENSITY INTEGRALS = -7306.522115 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51844 0.20497 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28723 -0.51844 -0.76879 v5,v5c,v5x -0.51986 0.20497 -0.72484 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14893 0.74862 -0.59969 v5,v5c,v5x 0.14893 0.74862 -0.59969 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4909849 -3.4909849 -3.4845946 -3.4845946 -3.4813847 :EIG00006: -3.4799721 -2.5413684 -2.5386229 -2.1099778 -2.1098141 :EIG00011: -2.1090134 -2.1090129 -2.1086589 -2.1086589 -2.1085805 :EIG00016: -2.1085805 -2.1071952 -2.1071814 -1.3820145 -1.3256324 :EIG00021: -1.1457390 -1.1457390 -1.1417437 -1.1414274 -1.1414274 :EIG00026: -1.1166688 -0.4273084 -0.3423716 -0.0393731 -0.0393731 :EIG00031: -0.0338279 0.0032448 0.0698115 0.0698115 0.1104093 :EIG00036: 0.1567903 0.1957425 0.1957425 0.2382901 0.2828113 :EIG00041: 0.2828113 0.3503173 0.3762345 0.3985546 0.4223463 :EIG00046: 0.4223463 0.4445649 0.4999041 0.6153275 0.6153275 :EIG00051: 0.6699362 0.6776480 0.7193116 0.7198326 0.7793856 :EIG00056: 0.7976345 0.8168173 0.8668703 0.8668703 0.8748512 :EIG00061: 0.8778972 0.8778972 0.9235925 0.9292627 1.0158856 :EIG00066: 1.0246188 1.0246188 1.1679371 1.2417295 1.2549825 :EIG00071: 1.2549825 1.2789355 1.4460709 1.4484426 1.4513420 :EIG00076: 1.4513420 1.4624516 1.4624516 1.5029220 1.5633436 :EIG00081: 1.6046035 1.6795028 1.7254905 1.7284481 1.7284481 :EIG00086: 1.7945468 1.8118003 1.8118003 1.8269585 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181120 0.227138 2.00000000 :BAN00039: 39 0.206372 0.284307 2.00000000 :BAN00040: 40 0.227560 0.285063 2.00000000 :BAN00041: 41 0.262426 0.316952 2.00000000 :BAN00042: 42 0.284519 0.352877 2.00000000 :BAN00043: 43 0.288413 0.387887 2.00000000 :BAN00044: 44 0.291020 0.398562 2.00000000 :BAN00045: 45 0.347587 0.422832 1.91128999 :BAN00046: 46 0.347587 0.422832 1.87357265 :BAN00047: 47 0.377504 0.508928 0.11835370 :BAN00048: 48 0.377703 0.523277 0.09678366 :BAN00049: 49 0.469247 0.615327 0.00000000 :BAN00050: 50 0.469247 0.615327 0.00000000 :BAN00051: 51 0.658970 0.741103 0.00000000 :BAN00052: 52 0.675985 0.760203 0.00000000 :BAN00053: 53 0.716582 0.785635 0.00000000 Energy to separate low and high energystates: -0.11223 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89904 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49494 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.058469 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4424 6.1874 0.0280 2.1281 4.3143 0.0000 1.3090 1.2544 1.1949 2.4292 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4462 0.0732 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1665 0.3793 0.1998 6.1143 0.3307 0.0219 0.2472 :VZZ001: EFG INSIDE SPHERE 1 = 0.959465 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.789119 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591810.0138 0.0103 0.5475 1.0444 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0839 -0.3476 0.0107 -0.5226 9.9573 -2.1087 0.0003 -2.3616 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1773 1.5811 0.2036 0.0565 0.3126 0.0101 0.3286 :VZZ002: EFG INSIDE SPHERE 2 = -4.417827 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892985 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1839 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0359 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1424 0.0056 -0.9327 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0799 0.1783 0.1360 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.027354 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346801 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1425 5.3197 0.0074 0.0096 0.1441 0.0019 0.1043 :VZZ004: EFG INSIDE SPHERE 4 = 1.324205 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.919364611 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2949932979 = 26.1761437403 sum_i Sigma_oo(i)*n(i)/2= 81.9333371834 *n/2= 81.8966680175 :EORB -0.67643376658 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385234966 Ry :2S 001: 2S -59.310682958 Ry :2PP001: 2P* -51.012782440 Ry :2P 001: 2P -50.095369092 Ry :3S 001: 3S -5.978991696 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.851 0.000 0.000 -618.851 :1S 002: 1S -860.212034144 Ry :2S 002: 2S -108.345195912 Ry :2PP002: 2P* -96.701646441 Ry :2P 002: 2P -94.014375557 Ry :3S 002: 3S -13.102604171 Ry :3PP002: 3P* -9.191581310 Ry :3P 002: 3P -8.822544967 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.294 0.000 0.000 97.294 :1S 003: 1S -289.310710876 Ry :2S 003: 2S -29.514755355 Ry :2PP003: 2P* -23.843400798 Ry :2P 003: 2P -23.572365168 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777370792 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.976050 0.000000 14883.114055 14889.090105 :RTO002: 2 39.004326 0.000000 34991.543233 35030.547559 :RTO003: 3 61.133689 0.000000 6037.072143 6098.205832 :RTO004: 4 23.386961 0.000000 439.213037 462.599998 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8251802 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0575349 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7882593 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929853 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3468015 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8279191 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0585714 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878024 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929149 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467519 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007205 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004422 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000561 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000457 :DIS : CHARGE DISTANCE ( 0.0007205 for atom 1 spin 1) 0.0003162 :BIG check (qbig,qrms,qtot) 0.240D-03 0.300D-03 0.316D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95659 DISTAN 0.0001574 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0002228 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.474D+01 :INFO : Number of Memory Steps 8 Skipping 283 :INFO : Reduction 1.0226 Expected 0.0546 Next 0.0462 All 1.0287 :INFO : Bounds 0.576D-01 0.200D+00 0.216D+01 0.576D-01 :DIRM : MEMORY 8/8 RESCALE 4.741 RED 1.023 PRED 0.055 NEXT 0.046 :INFO : DMIXM and Projections 0.576D-01 0.462D-01 :DIRP : |BROYD|= 0.743D-04 |PRATT|= 0.158D-03 ANGLE= 58.8 DEGREES :DIRB : |BROYD|= 0.224D-03 |PRATT|= 0.560D-03 ANGLE= 56.0 DEGREES MSEC1 MIXING SCHEME WITH 0.058 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8279200 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0585655 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878092 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929144 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467509 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.903119 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.909 0.000 0.000 174.909 partial forces :FOR003: 3.ATOM 3.032 0.000 0.000 -3.032 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.909 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.032 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.909000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.032000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE767:767. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39254E+00 :EFG001: EFG = 0.92208 *10**21 V / m**2 V20 TOT/SRF= 0.79854 -0.02319 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.46104 0.00000 0.00000 -0.46104 0.00000 0.00000 0.00000 -0.46104 0.00000 0.00000 -0.46104 0.00000 0.00000 0.00000 0.92208 0.00000 0.00000 0.92208 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17755E+00 :EFG002: EFG = -4.38183 *10**21 V / m**2 V20 TOT/SRF= -3.79477 -0.01394 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19091 0.00000 0.00000 2.19091 0.00000 0.00000 0.00000 2.19091 0.00000 0.00000 2.19091 0.00000 0.00000 0.00000 -4.38183 0.00000 0.00000 -4.38183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10537E+00 :EFG003: EFG = -0.04118 *10**21 V / m**2 V20 TOT/SRF= -0.03566 -0.01072 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02059 0.00000 0.00000 0.02059 0.00000 0.00000 0.00000 0.02059 0.00000 0.00000 0.02059 0.00000 0.00000 0.00000 -0.04118 0.00000 0.00000 -0.04118 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51435E+00 :EFG004: EFG = 1.30528 *10**21 V / m**2 V20 TOT/SRF= 1.13040 -0.01524 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65264 0.00000 0.00000 -0.65264 0.00000 0.00000 0.00000 -0.65264 0.00000 0.00000 -0.65264 0.00000 0.00000 0.00000 1.30528 0.00000 0.00000 1.30528 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 793.758 0.000 0.000 793.758 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.383 0.000 0.000 -100.383 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4141427E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4141427E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3896055E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3896055E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312612E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312612E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105066E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105066E-01 :DEN : DENSITY INTEGRALS = -7306.522265 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51846 0.20498 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28724 -0.51846 -0.76879 v5,v5c,v5x -0.51986 0.20498 -0.72484 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14893 0.74862 -0.59969 v5,v5c,v5x 0.14893 0.74862 -0.59969 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4909910 -3.4909910 -3.4846006 -3.4846006 -3.4813861 :EIG00006: -3.4799734 -2.5413664 -2.5386210 -2.1099731 -2.1098094 :EIG00011: -2.1090087 -2.1090083 -2.1086544 -2.1086544 -2.1085761 :EIG00016: -2.1085761 -2.1071907 -2.1071769 -1.3820116 -1.3256294 :EIG00021: -1.1457371 -1.1457371 -1.1417416 -1.1414255 -1.1414255 :EIG00026: -1.1166666 -0.4273095 -0.3423712 -0.0393701 -0.0393701 :EIG00031: -0.0338256 0.0032477 0.0698146 0.0698146 0.1104075 :EIG00036: 0.1567861 0.1957404 0.1957404 0.2382835 0.2828096 :EIG00041: 0.2828096 0.3503157 0.3762337 0.3985477 0.4223437 :EIG00046: 0.4223437 0.4445583 0.4999041 0.6153274 0.6153274 :EIG00051: 0.6699363 0.6776493 0.7193092 0.7198344 0.7793878 :EIG00056: 0.7976362 0.8168194 0.8668713 0.8668713 0.8748528 :EIG00061: 0.8778989 0.8778989 0.9235939 0.9292616 1.0158867 :EIG00066: 1.0246182 1.0246182 1.1679365 1.2417294 1.2549825 :EIG00071: 1.2549825 1.2789375 1.4460700 1.4484425 1.4513407 :EIG00076: 1.4513407 1.4624528 1.4624528 1.5029225 1.5633427 :EIG00081: 1.6046041 1.6795041 1.7254896 1.7284483 1.7284483 :EIG00086: 1.7945492 1.8118001 1.8118001 1.8269584 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181118 0.227137 2.00000000 :BAN00039: 39 0.206370 0.284305 2.00000000 :BAN00040: 40 0.227557 0.285062 2.00000000 :BAN00041: 41 0.262423 0.316946 2.00000000 :BAN00042: 42 0.284514 0.352875 2.00000000 :BAN00043: 43 0.288409 0.387886 2.00000000 :BAN00044: 44 0.291018 0.398555 2.00000000 :BAN00045: 45 0.347584 0.422829 1.91128702 :BAN00046: 46 0.347584 0.422829 1.87357851 :BAN00047: 47 0.377501 0.508927 0.11835022 :BAN00048: 48 0.377700 0.523275 0.09678424 :BAN00049: 49 0.469243 0.615327 0.00000000 :BAN00050: 50 0.469243 0.615327 0.00000000 :BAN00051: 51 0.658972 0.741103 0.00000000 :BAN00052: 52 0.675986 0.760204 0.00000000 :BAN00053: 53 0.716582 0.785636 0.00000000 Energy to separate low and high energystates: -0.11223 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89903 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49493 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.058501 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4424 6.1875 0.0280 2.1281 4.3143 0.0000 1.3090 1.2544 1.1949 2.4292 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4462 0.0732 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1665 0.3793 0.1998 6.1143 0.3307 0.0219 0.2472 :VZZ001: EFG INSIDE SPHERE 1 = 0.960778 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.789106 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591810.0138 0.0103 0.5475 1.0444 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0839 -0.3476 0.0107 -0.5226 9.9573 -2.1087 0.0003 -2.3616 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1773 1.5811 0.2036 0.0565 0.3126 0.0101 0.3286 :VZZ002: EFG INSIDE SPHERE 2 = -4.417720 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892983 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1839 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0359 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1424 0.0056 -0.9327 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0799 0.1783 0.1360 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.027345 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346800 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1425 5.3197 0.0074 0.0096 0.1441 0.0019 0.1043 :VZZ004: EFG INSIDE SPHERE 4 = 1.324246 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.919319146 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2949932979 = 26.1761437403 sum_i Sigma_oo(i)*n(i)/2= 81.9333371834 *n/2= 81.8966680175 :EORB -0.67643376658 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385247862 Ry :2S 001: 2S -59.310690173 Ry :2PP001: 2P* -51.012790376 Ry :2P 001: 2P -50.095376964 Ry :3S 001: 3S -5.978996065 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.836 0.000 0.000 -618.836 :1S 002: 1S -860.212023739 Ry :2S 002: 2S -108.345187514 Ry :2PP002: 2P* -96.701637697 Ry :2P 002: 2P -94.014366859 Ry :3S 002: 3S -13.102599386 Ry :3PP002: 3P* -9.191576543 Ry :3P 002: 3P -8.822540259 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.339 0.000 0.000 97.339 :1S 003: 1S -289.310710677 Ry :2S 003: 2S -29.514754192 Ry :2PP003: 2P* -23.843399737 Ry :2P 003: 2P -23.572364101 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777366805 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.976086 0.000000 14883.113930 14889.090015 :RTO002: 2 39.004280 0.000000 34991.543141 35030.547421 :RTO003: 3 61.133684 0.000000 6037.072145 6098.205830 :RTO004: 4 23.386958 0.000000 439.213035 462.599993 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8251497 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0575675 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7882463 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929827 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467997 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8279200 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0585655 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878092 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929144 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467509 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006955 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004248 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000544 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000447 :DIS : CHARGE DISTANCE ( 0.0006955 for atom 1 spin 1) 0.0003049 :BIG check (qbig,qrms,qtot) 0.232D-03 0.289D-03 0.305D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95662 DISTAN 0.0001537 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0002153 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.455D+01 :INFO : Number of Memory Steps 8 Skipping 284 :INFO : Reduction 0.9713 Expected 0.0462 Next 0.0410 All 0.9668 :INFO : Bounds 0.595D-01 0.200D+00 0.244D+01 0.595D-01 :DIRM : MEMORY 8/8 RESCALE 4.546 RED 0.971 PRED 0.046 NEXT 0.041 :INFO : DMIXM and Projections 0.595D-01 0.410D-01 :DIRP : |BROYD|= 0.833D-04 |PRATT|= 0.153D-03 ANGLE= 28.6 DEGREES :DIRB : |BROYD|= 0.271D-03 |PRATT|= 0.559D-03 ANGLE= 48.2 DEGREES MSEC1 MIXING SCHEME WITH 0.060 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8279261 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0585568 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878152 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929136 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467514 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.903126 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.922 0.000 0.000 174.922 partial forces :FOR003: 3.ATOM 3.044 0.000 0.000 -3.044 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.922 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.044 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.922000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.044000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE768:768. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39254E+00 :EFG001: EFG = 0.92332 *10**21 V / m**2 V20 TOT/SRF= 0.79962 -0.02321 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.46166 0.00000 0.00000 -0.46166 0.00000 0.00000 0.00000 -0.46166 0.00000 0.00000 -0.46166 0.00000 0.00000 0.00000 0.92332 0.00000 0.00000 0.92332 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17755E+00 :EFG002: EFG = -4.38358 *10**21 V / m**2 V20 TOT/SRF= -3.79629 -0.01394 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19179 0.00000 0.00000 2.19179 0.00000 0.00000 0.00000 2.19179 0.00000 0.00000 2.19179 0.00000 0.00000 0.00000 -4.38358 0.00000 0.00000 -4.38358 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10537E+00 :EFG003: EFG = -0.04114 *10**21 V / m**2 V20 TOT/SRF= -0.03562 -0.01072 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02057 0.00000 0.00000 0.02057 0.00000 0.00000 0.00000 0.02057 0.00000 0.00000 0.02057 0.00000 0.00000 0.00000 -0.04114 0.00000 0.00000 -0.04114 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51436E+00 :EFG004: EFG = 1.30528 *10**21 V / m**2 V20 TOT/SRF= 1.13040 -0.01524 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65264 0.00000 0.00000 -0.65264 0.00000 0.00000 0.00000 -0.65264 0.00000 0.00000 -0.65264 0.00000 0.00000 0.00000 1.30528 0.00000 0.00000 1.30528 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 793.756 0.000 0.000 793.756 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.404 0.000 0.000 -100.404 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4141858E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4141858E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3895685E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3895685E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312636E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312636E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105075E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105075E-01 :DEN : DENSITY INTEGRALS = -7306.522284 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51847 0.20498 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28725 -0.51847 -0.76878 v5,v5c,v5x -0.51986 0.20498 -0.72484 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14893 0.74862 -0.59969 v5,v5c,v5x 0.14893 0.74862 -0.59969 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4909946 -3.4909946 -3.4846042 -3.4846042 -3.4813912 :EIG00006: -3.4799786 -2.5413648 -2.5386194 -2.1099723 -2.1098086 :EIG00011: -2.1090079 -2.1090075 -2.1086533 -2.1086533 -2.1085749 :EIG00016: -2.1085749 -2.1071894 -2.1071756 -1.3820068 -1.3256242 :EIG00021: -1.1457355 -1.1457355 -1.1417399 -1.1414240 -1.1414240 :EIG00026: -1.1166646 -0.4273108 -0.3423714 -0.0393653 -0.0393653 :EIG00031: -0.0338216 0.0032524 0.0698197 0.0698197 0.1104055 :EIG00036: 0.1567836 0.1957375 0.1957375 0.2382796 0.2828072 :EIG00041: 0.2828072 0.3503118 0.3762311 0.3985437 0.4223406 :EIG00046: 0.4223406 0.4445548 0.4999045 0.6153265 0.6153265 :EIG00051: 0.6699363 0.6776497 0.7193078 0.7198355 0.7793897 :EIG00056: 0.7976377 0.8168211 0.8668722 0.8668722 0.8748542 :EIG00061: 0.8779002 0.8779002 0.9235955 0.9292596 1.0158868 :EIG00066: 1.0246179 1.0246179 1.1679363 1.2417294 1.2549826 :EIG00071: 1.2549826 1.2789397 1.4460691 1.4484420 1.4513395 :EIG00076: 1.4513395 1.4624541 1.4624541 1.5029225 1.5633416 :EIG00081: 1.6046046 1.6795045 1.7254887 1.7284484 1.7284484 :EIG00086: 1.7945519 1.8118000 1.8118000 1.8269578 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181116 0.227136 2.00000000 :BAN00039: 39 0.206367 0.284302 2.00000000 :BAN00040: 40 0.227554 0.285061 2.00000000 :BAN00041: 41 0.262421 0.316942 2.00000000 :BAN00042: 42 0.284510 0.352870 2.00000000 :BAN00043: 43 0.288405 0.387884 2.00000000 :BAN00044: 44 0.291016 0.398551 2.00000000 :BAN00045: 45 0.347580 0.422826 1.91128783 :BAN00046: 46 0.347580 0.422826 1.87358182 :BAN00047: 47 0.377496 0.508925 0.11834896 :BAN00048: 48 0.377695 0.523274 0.09678139 :BAN00049: 49 0.469239 0.615327 0.00000000 :BAN00050: 50 0.469239 0.615327 0.00000000 :BAN00051: 51 0.658974 0.741103 0.00000000 :BAN00052: 52 0.675987 0.760205 0.00000000 :BAN00053: 53 0.716581 0.785637 0.00000000 Energy to separate low and high energystates: -0.11223 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89903 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49493 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.058532 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4424 6.1875 0.0280 2.1281 4.3143 0.0000 1.3090 1.2545 1.1949 2.4292 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4462 0.0732 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1665 0.3793 0.1998 6.1143 0.3307 0.0219 0.2472 :VZZ001: EFG INSIDE SPHERE 1 = 0.960208 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.789096 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591810.0138 0.0103 0.5474 1.0444 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0839 -0.3476 0.0107 -0.5226 9.9573 -2.1087 0.0003 -2.3616 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1773 1.5811 0.2036 0.0565 0.3126 0.0101 0.3286 :VZZ002: EFG INSIDE SPHERE 2 = -4.417536 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892981 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1839 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0359 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1424 0.0056 -0.9327 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0799 0.1783 0.1360 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.027348 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346795 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1425 5.3197 0.0074 0.0096 0.1441 0.0019 0.1043 :VZZ004: EFG INSIDE SPHERE 4 = 1.324306 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.919317114 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2949932979 = 26.1761437403 sum_i Sigma_oo(i)*n(i)/2= 81.9333371834 *n/2= 81.8966680175 :EORB -0.67643376658 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385253134 Ry :2S 001: 2S -59.310693281 Ry :2PP001: 2P* -51.012793733 Ry :2P 001: 2P -50.095380300 Ry :3S 001: 3S -5.979000063 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.832 0.000 0.000 -618.832 :1S 002: 1S -860.212021292 Ry :2S 002: 2S -108.345185939 Ry :2PP002: 2P* -96.701635992 Ry :2P 002: 2P -94.014365171 Ry :3S 002: 3S -13.102598328 Ry :3PP002: 3P* -9.191575468 Ry :3P 002: 3P -8.822539182 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.358 0.000 0.000 97.358 :1S 003: 1S -289.310710744 Ry :2S 003: 2S -29.514753541 Ry :2PP003: 2P* -23.843399165 Ry :2P 003: 2P -23.572363523 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777357750 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.976117 0.000000 14883.113727 14889.089844 :RTO002: 2 39.004256 0.000000 34991.543135 35030.547390 :RTO003: 3 61.133683 0.000000 6037.072146 6098.205829 :RTO004: 4 23.386941 0.000000 439.213031 462.599972 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8251212 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0575985 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7882362 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929809 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467949 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8279261 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0585568 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878152 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929136 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467514 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006689 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004085 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000536 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000377 :DIS : CHARGE DISTANCE ( 0.0006689 for atom 1 spin 1) 0.0002922 :BIG check (qbig,qrms,qtot) 0.223D-03 0.278D-03 0.292D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95664 DISTAN 0.0001481 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0002073 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.437D+01 :INFO : Number of Memory Steps 8 Skipping 285 :INFO : Reduction 0.9632 Expected 0.0410 Next 0.0398 All 0.9631 :INFO : Bounds 0.618D-01 0.200D+00 0.251D+01 0.618D-01 :DIRM : MEMORY 8/8 RESCALE 4.373 RED 0.963 PRED 0.041 NEXT 0.040 :INFO : DMIXM and Projections 0.618D-01 0.398D-01 :DIRP : |BROYD|= 0.724D-04 |PRATT|= 0.148D-03 ANGLE= 24.7 DEGREES :DIRB : |BROYD|= 0.238D-03 |PRATT|= 0.557D-03 ANGLE= 45.4 DEGREES MSEC1 MIXING SCHEME WITH 0.062 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8279308 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0585504 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878206 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929134 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467502 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.903134 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.924 0.000 0.000 174.924 partial forces :FOR003: 3.ATOM 3.046 0.000 0.000 -3.046 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.924 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.046 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.924000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.046000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE769:769. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39253E+00 :EFG001: EFG = 0.92423 *10**21 V / m**2 V20 TOT/SRF= 0.80041 -0.02321 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.46212 0.00000 0.00000 -0.46212 0.00000 0.00000 0.00000 -0.46212 0.00000 0.00000 -0.46212 0.00000 0.00000 0.00000 0.92423 0.00000 0.00000 0.92423 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17755E+00 :EFG002: EFG = -4.38485 *10**21 V / m**2 V20 TOT/SRF= -3.79739 -0.01394 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19242 0.00000 0.00000 2.19242 0.00000 0.00000 0.00000 2.19242 0.00000 0.00000 2.19242 0.00000 0.00000 0.00000 -4.38485 0.00000 0.00000 -4.38485 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10537E+00 :EFG003: EFG = -0.04111 *10**21 V / m**2 V20 TOT/SRF= -0.03561 -0.01072 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02056 0.00000 0.00000 0.02056 0.00000 0.00000 0.00000 0.02056 0.00000 0.00000 0.02056 0.00000 0.00000 0.00000 -0.04111 0.00000 0.00000 -0.04111 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51436E+00 :EFG004: EFG = 1.30529 *10**21 V / m**2 V20 TOT/SRF= 1.13041 -0.01524 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65264 0.00000 0.00000 -0.65264 0.00000 0.00000 0.00000 -0.65264 0.00000 0.00000 -0.65264 0.00000 0.00000 0.00000 1.30529 0.00000 0.00000 1.30529 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 793.768 0.000 0.000 793.768 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.402 0.000 0.000 -100.402 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4142262E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4142262E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3895464E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3895464E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312643E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312643E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105081E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105081E-01 :DEN : DENSITY INTEGRALS = -7306.522319 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51847 0.20498 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28725 -0.51847 -0.76878 v5,v5c,v5x -0.51986 0.20498 -0.72484 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14893 0.74862 -0.59969 v5,v5c,v5x 0.14893 0.74862 -0.59969 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4909972 -3.4909972 -3.4846069 -3.4846069 -3.4813954 :EIG00006: -3.4799828 -2.5413638 -2.5386184 -2.1099707 -2.1098070 :EIG00011: -2.1090063 -2.1090059 -2.1086514 -2.1086514 -2.1085730 :EIG00016: -2.1085730 -2.1071874 -2.1071736 -1.3820057 -1.3256231 :EIG00021: -1.1457345 -1.1457345 -1.1417386 -1.1414229 -1.1414229 :EIG00026: -1.1166634 -0.4273114 -0.3423712 -0.0393641 -0.0393641 :EIG00031: -0.0338208 0.0032535 0.0698208 0.0698208 0.1104043 :EIG00036: 0.1567817 0.1957353 0.1957353 0.2382768 0.2828056 :EIG00041: 0.2828056 0.3503086 0.3762290 0.3985407 0.4223382 :EIG00046: 0.4223382 0.4445523 0.4999048 0.6153260 0.6153260 :EIG00051: 0.6699365 0.6776499 0.7193070 0.7198362 0.7793908 :EIG00056: 0.7976387 0.8168223 0.8668727 0.8668727 0.8748552 :EIG00061: 0.8779011 0.8779011 0.9235961 0.9292581 1.0158868 :EIG00066: 1.0246178 1.0246178 1.1679361 1.2417297 1.2549826 :EIG00071: 1.2549826 1.2789409 1.4460688 1.4484418 1.4513386 :EIG00076: 1.4513386 1.4624547 1.4624547 1.5029226 1.5633408 :EIG00081: 1.6046047 1.6795049 1.7254883 1.7284486 1.7284486 :EIG00086: 1.7945531 1.8118000 1.8118000 1.8269575 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181115 0.227136 2.00000000 :BAN00039: 39 0.206365 0.284300 2.00000000 :BAN00040: 40 0.227552 0.285060 2.00000000 :BAN00041: 41 0.262419 0.316940 2.00000000 :BAN00042: 42 0.284508 0.352867 2.00000000 :BAN00043: 43 0.288402 0.387882 2.00000000 :BAN00044: 44 0.291015 0.398548 2.00000000 :BAN00045: 45 0.347577 0.422824 1.91128857 :BAN00046: 46 0.347577 0.422824 1.87358432 :BAN00047: 47 0.377493 0.508924 0.11834814 :BAN00048: 48 0.377692 0.523273 0.09677898 :BAN00049: 49 0.469236 0.615326 0.00000000 :BAN00050: 50 0.469236 0.615326 0.00000000 :BAN00051: 51 0.658974 0.741103 0.00000000 :BAN00052: 52 0.675987 0.760205 0.00000000 :BAN00053: 53 0.716581 0.785637 0.00000000 Energy to separate low and high energystates: -0.11223 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89903 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49493 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.058557 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4424 6.1875 0.0280 2.1281 4.3143 0.0000 1.3090 1.2545 1.1949 2.4292 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4462 0.0732 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1665 0.3793 0.1998 6.1143 0.3307 0.0219 0.2472 :VZZ001: EFG INSIDE SPHERE 1 = 0.959687 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.789086 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591810.0138 0.0103 0.5474 1.0444 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0839 -0.3476 0.0107 -0.5226 9.9573 -2.1087 0.0003 -2.3616 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1773 1.5811 0.2036 0.0565 0.3126 0.0101 0.3286 :VZZ002: EFG INSIDE SPHERE 2 = -4.417372 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892979 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1839 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0359 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1424 0.0056 -0.9327 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0799 0.1783 0.1360 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.027347 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346794 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1425 5.3197 0.0074 0.0096 0.1441 0.0019 0.1043 :VZZ004: EFG INSIDE SPHERE 4 = 1.324330 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.919334763 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2949932979 = 26.1761437403 sum_i Sigma_oo(i)*n(i)/2= 81.9333371834 *n/2= 81.8966680175 :EORB -0.67643376658 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385255753 Ry :2S 001: 2S -59.310695047 Ry :2PP001: 2P* -51.012795580 Ry :2P 001: 2P -50.095382140 Ry :3S 001: 3S -5.979003131 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.838 0.000 0.000 -618.838 :1S 002: 1S -860.212018089 Ry :2S 002: 2S -108.345183440 Ry :2PP002: 2P* -96.701633382 Ry :2P 002: 2P -94.014362575 Ry :3S 002: 3S -13.102596500 Ry :3PP002: 3P* -9.191573631 Ry :3P 002: 3P -8.822537351 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.361 0.000 0.000 97.361 :1S 003: 1S -289.310710677 Ry :2S 003: 2S -29.514752900 Ry :2PP003: 2P* -23.843398585 Ry :2P 003: 2P -23.572362939 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777356408 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.976143 0.000000 14883.113654 14889.089797 :RTO002: 2 39.004220 0.000000 34991.543102 35030.547322 :RTO003: 3 61.133679 0.000000 6037.072149 6098.205828 :RTO004: 4 23.386941 0.000000 439.213030 462.599971 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8250954 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0576236 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7882267 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929787 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467944 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8279308 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0585504 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878206 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929134 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467502 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006474 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003938 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000519 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000380 :DIS : CHARGE DISTANCE ( 0.0006474 for atom 1 spin 1) 0.0002828 :BIG check (qbig,qrms,qtot) 0.216D-03 0.269D-03 0.283D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95665 DISTAN 0.0001429 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0002003 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.422D+01 :INFO : Number of Memory Steps 8 Skipping 286 :INFO : Reduction 0.9659 Expected 0.0398 Next 0.0404 All 0.9663 :INFO : Bounds 0.640D-01 0.200D+00 0.247D+01 0.640D-01 :DIRM : MEMORY 8/8 RESCALE 4.220 RED 0.966 PRED 0.040 NEXT 0.040 :INFO : DMIXM and Projections 0.640D-01 0.404D-01 :DIRP : |BROYD|= 0.530D-04 |PRATT|= 0.142D-03 ANGLE= 26.6 DEGREES :DIRB : |BROYD|= 0.177D-03 |PRATT|= 0.556D-03 ANGLE= 44.3 DEGREES MSEC1 MIXING SCHEME WITH 0.064 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8279340 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0585460 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878245 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929136 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467488 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.903140 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.930 0.000 0.000 174.930 partial forces :FOR003: 3.ATOM 3.041 0.000 0.000 -3.041 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.930 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.041 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.930000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.041000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE770:770. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39253E+00 :EFG001: EFG = 0.92467 *10**21 V / m**2 V20 TOT/SRF= 0.80079 -0.02322 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.46234 0.00000 0.00000 -0.46234 0.00000 0.00000 0.00000 -0.46234 0.00000 0.00000 -0.46234 0.00000 0.00000 0.00000 0.92467 0.00000 0.00000 0.92467 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17755E+00 :EFG002: EFG = -4.38565 *10**21 V / m**2 V20 TOT/SRF= -3.79808 -0.01394 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19282 0.00000 0.00000 2.19282 0.00000 0.00000 0.00000 2.19282 0.00000 0.00000 2.19282 0.00000 0.00000 0.00000 -4.38565 0.00000 0.00000 -4.38565 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10537E+00 :EFG003: EFG = -0.04110 *10**21 V / m**2 V20 TOT/SRF= -0.03560 -0.01072 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02055 0.00000 0.00000 0.02055 0.00000 0.00000 0.00000 0.02055 0.00000 0.00000 0.02055 0.00000 0.00000 0.00000 -0.04110 0.00000 0.00000 -0.04110 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51436E+00 :EFG004: EFG = 1.30531 *10**21 V / m**2 V20 TOT/SRF= 1.13043 -0.01524 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65265 0.00000 0.00000 -0.65265 0.00000 0.00000 0.00000 -0.65265 0.00000 0.00000 -0.65265 0.00000 0.00000 0.00000 1.30531 0.00000 0.00000 1.30531 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 793.787 0.000 0.000 793.787 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.397 0.000 0.000 -100.397 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4142561E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4142561E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3895343E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3895343E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312643E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312643E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105084E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105084E-01 :DEN : DENSITY INTEGRALS = -7306.522339 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51848 0.20498 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28726 -0.51848 -0.76878 v5,v5c,v5x -0.51986 0.20498 -0.72484 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14893 0.74862 -0.59969 v5,v5c,v5x 0.14893 0.74862 -0.59969 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4909997 -3.4909997 -3.4846094 -3.4846094 -3.4813986 :EIG00006: -3.4799859 -2.5413629 -2.5386175 -2.1099690 -2.1098053 :EIG00011: -2.1090046 -2.1090042 -2.1086495 -2.1086495 -2.1085712 :EIG00016: -2.1085712 -2.1071854 -2.1071716 -1.3820059 -1.3256235 :EIG00021: -1.1457336 -1.1457336 -1.1417377 -1.1414221 -1.1414221 :EIG00026: -1.1166626 -0.4273117 -0.3423709 -0.0393643 -0.0393643 :EIG00031: -0.0338210 0.0032533 0.0698205 0.0698205 0.1104034 :EIG00036: 0.1567801 0.1957336 0.1957336 0.2382743 0.2828044 :EIG00041: 0.2828044 0.3503062 0.3762274 0.3985380 0.4223364 :EIG00046: 0.4223364 0.4445498 0.4999049 0.6153256 0.6153256 :EIG00051: 0.6699365 0.6776501 0.7193062 0.7198367 0.7793917 :EIG00056: 0.7976395 0.8168232 0.8668731 0.8668731 0.8748559 :EIG00061: 0.8779018 0.8779018 0.9235963 0.9292569 1.0158868 :EIG00066: 1.0246176 1.0246176 1.1679358 1.2417300 1.2549826 :EIG00071: 1.2549826 1.2789416 1.4460684 1.4484418 1.4513379 :EIG00076: 1.4513379 1.4624549 1.4624549 1.5029227 1.5633402 :EIG00081: 1.6046047 1.6795052 1.7254880 1.7284487 1.7284487 :EIG00086: 1.7945537 1.8117999 1.8117999 1.8269573 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181114 0.227135 2.00000000 :BAN00039: 39 0.206364 0.284298 2.00000000 :BAN00040: 40 0.227550 0.285059 2.00000000 :BAN00041: 41 0.262418 0.316937 2.00000000 :BAN00042: 42 0.284505 0.352865 2.00000000 :BAN00043: 43 0.288400 0.387881 2.00000000 :BAN00044: 44 0.291015 0.398545 2.00000000 :BAN00045: 45 0.347575 0.422822 1.91128837 :BAN00046: 46 0.347575 0.422822 1.87358604 :BAN00047: 47 0.377490 0.508923 0.11834694 :BAN00048: 48 0.377689 0.523272 0.09677701 :BAN00049: 49 0.469234 0.615326 0.00000000 :BAN00050: 50 0.469234 0.615326 0.00000000 :BAN00051: 51 0.658975 0.741103 0.00000000 :BAN00052: 52 0.675987 0.760206 0.00000000 :BAN00053: 53 0.716581 0.785637 0.00000000 Energy to separate low and high energystates: -0.11223 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89902 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49493 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.058578 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4424 6.1875 0.0280 2.1281 4.3143 0.0000 1.3090 1.2545 1.1949 2.4292 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4462 0.0732 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1665 0.3793 0.1998 6.1144 0.3307 0.0219 0.2472 :VZZ001: EFG INSIDE SPHERE 1 = 0.959461 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.789078 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591810.0138 0.0103 0.5474 1.0444 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0839 -0.3476 0.0107 -0.5226 9.9573 -2.1087 0.0003 -2.3616 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1773 1.5811 0.2036 0.0565 0.3126 0.0101 0.3286 :VZZ002: EFG INSIDE SPHERE 2 = -4.417228 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892977 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1839 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0359 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1424 0.0056 -0.9327 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0799 0.1783 0.1360 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.027347 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346795 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1425 5.3197 0.0074 0.0096 0.1441 0.0019 0.1043 :VZZ004: EFG INSIDE SPHERE 4 = 1.324338 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.919362176 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2949932979 = 26.1761437403 sum_i Sigma_oo(i)*n(i)/2= 81.9333371834 *n/2= 81.8966680175 :EORB -0.67643376658 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385257933 Ry :2S 001: 2S -59.310696861 Ry :2PP001: 2P* -51.012797422 Ry :2P 001: 2P -50.095383980 Ry :3S 001: 3S -5.979005807 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.849 0.000 0.000 -618.849 :1S 002: 1S -860.212014899 Ry :2S 002: 2S -108.345180808 Ry :2PP002: 2P* -96.701630655 Ry :2P 002: 2P -94.014359860 Ry :3S 002: 3S -13.102594647 Ry :3PP002: 3P* -9.191571777 Ry :3P 002: 3P -8.822535507 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.360 0.000 0.000 97.360 :1S 003: 1S -289.310710347 Ry :2S 003: 2S -29.514752197 Ry :2PP003: 2P* -23.843397920 Ry :2P 003: 2P -23.572362272 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777357883 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.976162 0.000000 14883.113645 14889.089807 :RTO002: 2 39.004188 0.000000 34991.543063 35030.547251 :RTO003: 3 61.133673 0.000000 6037.072152 6098.205826 :RTO004: 4 23.386946 0.000000 439.213032 462.599978 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8250718 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0576447 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7882186 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929766 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467952 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8279340 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0585460 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878245 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929136 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467488 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006297 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003821 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000501 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000408 :DIS : CHARGE DISTANCE ( 0.0006297 for atom 1 spin 1) 0.0002757 :BIG check (qbig,qrms,qtot) 0.210D-03 0.261D-03 0.276D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95666 DISTAN 0.0001390 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0001947 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.408D+01 :INFO : Number of Memory Steps 8 Skipping 287 :INFO : Reduction 0.9722 Expected 0.0404 Next 0.0416 All 0.9717 :INFO : Bounds 0.658D-01 0.200D+00 0.241D+01 0.658D-01 :DIRM : MEMORY 8/8 RESCALE 4.083 RED 0.972 PRED 0.040 NEXT 0.042 :INFO : DMIXM and Projections 0.658D-01 0.416D-01 :DIRP : |BROYD|= 0.194D-04 |PRATT|= 0.138D-03 ANGLE= 23.5 DEGREES :DIRB : |BROYD|= 0.687D-04 |PRATT|= 0.555D-03 ANGLE= 43.5 DEGREES MSEC1 MIXING SCHEME WITH 0.066 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8279350 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0585443 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878259 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929136 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467486 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.903145 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.938 0.000 0.000 174.938 partial forces :FOR003: 3.ATOM 3.037 0.000 0.000 -3.037 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.938 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.037 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.938000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.037000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE771:771. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39253E+00 :EFG001: EFG = 0.92467 *10**21 V / m**2 V20 TOT/SRF= 0.80078 -0.02322 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.46233 0.00000 0.00000 -0.46233 0.00000 0.00000 0.00000 -0.46233 0.00000 0.00000 -0.46233 0.00000 0.00000 0.00000 0.92467 0.00000 0.00000 0.92467 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17755E+00 :EFG002: EFG = -4.38606 *10**21 V / m**2 V20 TOT/SRF= -3.79844 -0.01394 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19303 0.00000 0.00000 2.19303 0.00000 0.00000 0.00000 2.19303 0.00000 0.00000 2.19303 0.00000 0.00000 0.00000 -4.38606 0.00000 0.00000 -4.38606 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10537E+00 :EFG003: EFG = -0.04110 *10**21 V / m**2 V20 TOT/SRF= -0.03559 -0.01072 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02055 0.00000 0.00000 0.02055 0.00000 0.00000 0.00000 0.02055 0.00000 0.00000 0.02055 0.00000 0.00000 0.00000 -0.04110 0.00000 0.00000 -0.04110 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51436E+00 :EFG004: EFG = 1.30531 *10**21 V / m**2 V20 TOT/SRF= 1.13043 -0.01524 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65265 0.00000 0.00000 -0.65265 0.00000 0.00000 0.00000 -0.65265 0.00000 0.00000 -0.65265 0.00000 0.00000 0.00000 1.30531 0.00000 0.00000 1.30531 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 793.797 0.000 0.000 793.797 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.397 0.000 0.000 -100.397 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4142687E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4142687E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3895283E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3895283E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312644E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312644E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105085E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105085E-01 :DEN : DENSITY INTEGRALS = -7306.522339 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51848 0.20498 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28726 -0.51848 -0.76878 v5,v5c,v5x -0.51986 0.20498 -0.72484 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14893 0.74862 -0.59969 v5,v5c,v5x 0.14893 0.74862 -0.59969 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4910010 -3.4910010 -3.4846107 -3.4846107 -3.4813996 :EIG00006: -3.4799869 -2.5413624 -2.5386170 -2.1099687 -2.1098050 :EIG00011: -2.1090043 -2.1090039 -2.1086491 -2.1086491 -2.1085707 :EIG00016: -2.1085707 -2.1071850 -2.1071712 -1.3820054 -1.3256230 :EIG00021: -1.1457332 -1.1457332 -1.1417373 -1.1414216 -1.1414216 :EIG00026: -1.1166621 -0.4273120 -0.3423709 -0.0393638 -0.0393638 :EIG00031: -0.0338206 0.0032537 0.0698210 0.0698210 0.1104030 :EIG00036: 0.1567792 0.1957329 0.1957329 0.2382730 0.2828038 :EIG00041: 0.2828038 0.3503052 0.3762268 0.3985366 0.4223356 :EIG00046: 0.4223356 0.4445485 0.4999049 0.6153253 0.6153253 :EIG00051: 0.6699365 0.6776503 0.7193057 0.7198369 0.7793922 :EIG00056: 0.7976398 0.8168236 0.8668733 0.8668733 0.8748563 :EIG00061: 0.8779021 0.8779021 0.9235966 0.9292565 1.0158868 :EIG00066: 1.0246175 1.0246175 1.1679357 1.2417301 1.2549826 :EIG00071: 1.2549826 1.2789421 1.4460682 1.4484417 1.4513375 :EIG00076: 1.4513375 1.4624550 1.4624550 1.5029227 1.5633400 :EIG00081: 1.6046047 1.6795053 1.7254878 1.7284487 1.7284487 :EIG00086: 1.7945542 1.8117999 1.8117999 1.8269573 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181114 0.227135 2.00000000 :BAN00039: 39 0.206363 0.284297 2.00000000 :BAN00040: 40 0.227549 0.285059 2.00000000 :BAN00041: 41 0.262417 0.316936 2.00000000 :BAN00042: 42 0.284504 0.352864 2.00000000 :BAN00043: 43 0.288399 0.387880 2.00000000 :BAN00044: 44 0.291015 0.398544 2.00000000 :BAN00045: 45 0.347574 0.422821 1.91129025 :BAN00046: 46 0.347574 0.422821 1.87359035 :BAN00047: 47 0.377489 0.508923 0.11834933 :BAN00048: 48 0.377688 0.523272 0.09677837 :BAN00049: 49 0.469233 0.615325 0.00000000 :BAN00050: 50 0.469233 0.615325 0.00000000 :BAN00051: 51 0.658975 0.741103 0.00000000 :BAN00052: 52 0.675987 0.760206 0.00000000 :BAN00053: 53 0.716580 0.785638 0.00000000 Energy to separate low and high energystates: -0.11223 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89902 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49493 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.058587 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4424 6.1875 0.0280 2.1281 4.3143 0.0000 1.3090 1.2545 1.1949 2.4292 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4462 0.0732 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1665 0.3793 0.1998 6.1144 0.3307 0.0219 0.2472 :VZZ001: EFG INSIDE SPHERE 1 = 0.959529 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.789075 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591810.0138 0.0103 0.5474 1.0444 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0839 -0.3476 0.0107 -0.5226 9.9573 -2.1087 0.0003 -2.3616 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1773 1.5811 0.2036 0.0565 0.3126 0.0101 0.3286 :VZZ002: EFG INSIDE SPHERE 2 = -4.417164 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892976 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1839 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0359 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1424 0.0056 -0.9327 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0799 0.1783 0.1360 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.027347 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346795 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1425 5.3197 0.0074 0.0096 0.1441 0.0019 0.1043 :VZZ004: EFG INSIDE SPHERE 4 = 1.324347 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.919373904 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2949932979 = 26.1761437403 sum_i Sigma_oo(i)*n(i)/2= 81.9333371834 *n/2= 81.8966680175 :EORB -0.67643376658 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385258424 Ry :2S 001: 2S -59.310697490 Ry :2PP001: 2P* -51.012798027 Ry :2P 001: 2P -50.095384588 Ry :3S 001: 3S -5.979006978 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.855 0.000 0.000 -618.855 :1S 002: 1S -860.212014338 Ry :2S 002: 2S -108.345180349 Ry :2PP002: 2P* -96.701630181 Ry :2P 002: 2P -94.014359389 Ry :3S 002: 3S -13.102594255 Ry :3PP002: 3P* -9.191571385 Ry :3P 002: 3P -8.822535116 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.360 0.000 0.000 97.360 :1S 003: 1S -289.310709915 Ry :2S 003: 2S -29.514751768 Ry :2PP003: 2P* -23.843397491 Ry :2P 003: 2P -23.572361843 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777357472 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.976170 0.000000 14883.113624 14889.089794 :RTO002: 2 39.004180 0.000000 34991.543058 35030.547238 :RTO003: 3 61.133671 0.000000 6037.072152 6098.205823 :RTO004: 4 23.386946 0.000000 439.213032 462.599978 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8250630 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0576531 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7882156 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929758 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467950 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8279350 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0585443 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878259 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929136 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467486 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006226 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003779 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000495 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000409 :DIS : CHARGE DISTANCE ( 0.0006226 for atom 1 spin 1) 0.0002727 :BIG check (qbig,qrms,qtot) 0.208D-03 0.259D-03 0.273D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95666 DISTAN 0.0001375 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0001924 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.396D+01 :INFO : Number of Memory Steps 8 Skipping 288 :INFO : Reduction 0.9887 Expected 0.0416 Next 0.0415 All 0.9884 :INFO : Bounds 0.666D-01 0.200D+00 0.241D+01 0.666D-01 :DIRM : MEMORY 8/8 RESCALE 3.959 RED 0.989 PRED 0.042 NEXT 0.041 :INFO : DMIXM and Projections 0.666D-01 0.415D-01 :DIRP : |BROYD|= 0.109D-03 |PRATT|= 0.134D-03 ANGLE= 155.8 DEGREES :DIRB : |BROYD|= 0.388D-03 |PRATT|= 0.554D-03 ANGLE= 136.7 DEGREES MSEC1 MIXING SCHEME WITH 0.067 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8279299 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0585541 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878183 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929137 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467489 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.903146 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.942 0.000 0.000 174.942 partial forces :FOR003: 3.ATOM 3.037 0.000 0.000 -3.037 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.942 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.037 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.942000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.037000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE772:772. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39254E+00 :EFG001: EFG = 0.92486 *10**21 V / m**2 V20 TOT/SRF= 0.80095 -0.02321 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.46243 0.00000 0.00000 -0.46243 0.00000 0.00000 0.00000 -0.46243 0.00000 0.00000 -0.46243 0.00000 0.00000 0.00000 0.92486 0.00000 0.00000 0.92486 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17755E+00 :EFG002: EFG = -4.38360 *10**21 V / m**2 V20 TOT/SRF= -3.79631 -0.01394 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19180 0.00000 0.00000 2.19180 0.00000 0.00000 0.00000 2.19180 0.00000 0.00000 2.19180 0.00000 0.00000 0.00000 -4.38360 0.00000 0.00000 -4.38360 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10537E+00 :EFG003: EFG = -0.04113 *10**21 V / m**2 V20 TOT/SRF= -0.03562 -0.01072 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02057 0.00000 0.00000 0.02057 0.00000 0.00000 0.00000 0.02057 0.00000 0.00000 0.02057 0.00000 0.00000 0.00000 -0.04113 0.00000 0.00000 -0.04113 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51435E+00 :EFG004: EFG = 1.30529 *10**21 V / m**2 V20 TOT/SRF= 1.13042 -0.01524 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65265 0.00000 0.00000 -0.65265 0.00000 0.00000 0.00000 -0.65265 0.00000 0.00000 -0.65265 0.00000 0.00000 0.00000 1.30529 0.00000 0.00000 1.30529 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 793.725 0.000 0.000 793.725 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.393 0.000 0.000 -100.393 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4141946E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4141946E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3895616E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3895616E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312637E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312637E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105079E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105079E-01 :DEN : DENSITY INTEGRALS = -7306.522369 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51847 0.20498 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28725 -0.51847 -0.76878 v5,v5c,v5x -0.51986 0.20498 -0.72484 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14893 0.74862 -0.59969 v5,v5c,v5x 0.14893 0.74862 -0.59969 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4909930 -3.4909930 -3.4846027 -3.4846027 -3.4813935 :EIG00006: -3.4799809 -2.5413651 -2.5386197 -2.1099698 -2.1098061 :EIG00011: -2.1090055 -2.1090050 -2.1086508 -2.1086508 -2.1085725 :EIG00016: -2.1085725 -2.1071869 -2.1071731 -1.3820094 -1.3256272 :EIG00021: -1.1457359 -1.1457359 -1.1417398 -1.1414243 -1.1414243 :EIG00026: -1.1166649 -0.4273098 -0.3423703 -0.0393678 -0.0393678 :EIG00031: -0.0338238 0.0032498 0.0698169 0.0698169 0.1104056 :EIG00036: 0.1567844 0.1957376 0.1957376 0.2382811 0.2828076 :EIG00041: 0.2828076 0.3503109 0.3762305 0.3985454 0.4223406 :EIG00046: 0.4223406 0.4445567 0.4999048 0.6153270 0.6153270 :EIG00051: 0.6699367 0.6776496 0.7193089 0.7198356 0.7793893 :EIG00056: 0.7976377 0.8168209 0.8668722 0.8668722 0.8748543 :EIG00061: 0.8779002 0.8779002 0.9235949 0.9292593 1.0158867 :EIG00066: 1.0246182 1.0246182 1.1679366 1.2417301 1.2549827 :EIG00071: 1.2549827 1.2789393 1.4460702 1.4484428 1.4513397 :EIG00076: 1.4513397 1.4624539 1.4624539 1.5029228 1.5633417 :EIG00081: 1.6046045 1.6795047 1.7254889 1.7284487 1.7284487 :EIG00086: 1.7945509 1.8118003 1.8118003 1.8269579 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181117 0.227137 2.00000000 :BAN00039: 39 0.206368 0.284302 2.00000000 :BAN00040: 40 0.227554 0.285061 2.00000000 :BAN00041: 41 0.262422 0.316943 2.00000000 :BAN00042: 42 0.284511 0.352870 2.00000000 :BAN00043: 43 0.288405 0.387883 2.00000000 :BAN00044: 44 0.291017 0.398553 2.00000000 :BAN00045: 45 0.347580 0.422826 1.91129013 :BAN00046: 46 0.347580 0.422826 1.87358118 :BAN00047: 47 0.377496 0.508926 0.11834949 :BAN00048: 48 0.377695 0.523274 0.09677920 :BAN00049: 49 0.469240 0.615327 0.00000000 :BAN00050: 50 0.469240 0.615327 0.00000000 :BAN00051: 51 0.658974 0.741103 0.00000000 :BAN00052: 52 0.675986 0.760205 0.00000000 :BAN00053: 53 0.716582 0.785637 0.00000000 Energy to separate low and high energystates: -0.11223 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89903 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49493 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.058537 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4424 6.1875 0.0280 2.1281 4.3143 0.0000 1.3090 1.2544 1.1949 2.4292 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4462 0.0732 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1665 0.3793 0.1998 6.1143 0.3307 0.0219 0.2472 :VZZ001: EFG INSIDE SPHERE 1 = 0.959048 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.789092 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591810.0138 0.0103 0.5474 1.0444 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0839 -0.3476 0.0107 -0.5226 9.9573 -2.1087 0.0003 -2.3616 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1773 1.5811 0.2036 0.0565 0.3126 0.0101 0.3286 :VZZ002: EFG INSIDE SPHERE 2 = -4.417516 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892980 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1839 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0359 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1424 0.0056 -0.9327 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0799 0.1783 0.1360 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.027353 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346798 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1425 5.3197 0.0074 0.0096 0.1441 0.0019 0.1043 :VZZ004: EFG INSIDE SPHERE 4 = 1.324283 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.919297227 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2949932979 = 26.1761437403 sum_i Sigma_oo(i)*n(i)/2= 81.9333371834 *n/2= 81.8966680175 :EORB -0.67643376658 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385256203 Ry :2S 001: 2S -59.310693811 Ry :2PP001: 2P* -51.012794575 Ry :2P 001: 2P -50.095381114 Ry :3S 001: 3S -5.978999729 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.810 0.000 0.000 -618.810 :1S 002: 1S -860.212016212 Ry :2S 002: 2S -108.345181859 Ry :2PP002: 2P* -96.701631738 Ry :2P 002: 2P -94.014360940 Ry :3S 002: 3S -13.102595812 Ry :3PP002: 3P* -9.191572948 Ry :3P 002: 3P -8.822536682 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.358 0.000 0.000 97.358 :1S 003: 1S -289.310712731 Ry :2S 003: 2S -29.514754420 Ry :2PP003: 2P* -23.843400159 Ry :2P 003: 2P -23.572364510 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777362135 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.976125 0.000000 14883.113746 14889.089870 :RTO002: 2 39.004221 0.000000 34991.543069 35030.547290 :RTO003: 3 61.133684 0.000000 6037.072154 6098.205838 :RTO004: 4 23.386951 0.000000 439.213032 462.599983 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8251154 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0576027 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7882325 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929802 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467978 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8279299 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0585541 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878183 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929137 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467489 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006648 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004019 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000527 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000429 :DIS : CHARGE DISTANCE ( 0.0006648 for atom 1 spin 1) 0.0002906 :BIG check (qbig,qrms,qtot) 0.222D-03 0.276D-03 0.291D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95665 DISTAN 0.0001463 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0002057 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.385D+01 :INFO : Number of Memory Steps 8 Skipping 289 :INFO : Reduction 1.0668 Expected 0.0415 Next 0.0398 All 1.0690 :INFO : Bounds 0.623D-01 0.200D+00 0.251D+01 0.623D-01 :DIRM : MEMORY 8/8 RESCALE 3.850 RED 1.067 PRED 0.041 NEXT 0.040 :INFO : DMIXM and Projections 0.623D-01 0.398D-01 :DIRP : |BROYD|= 0.298D-03 |PRATT|= 0.129D-03 ANGLE= 24.0 DEGREES :DIRB : |BROYD|= 0.109D-02 |PRATT|= 0.553D-03 ANGLE= 43.4 DEGREES MSEC1 MIXING SCHEME WITH 0.062 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8279442 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0585261 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878400 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929134 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467483 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.903135 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.915 0.000 0.000 174.915 partial forces :FOR003: 3.ATOM 3.035 0.000 0.000 -3.035 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.915 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.035 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.915000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.035000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE773:773. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39251E+00 :EFG001: EFG = 0.92433 *10**21 V / m**2 V20 TOT/SRF= 0.80049 -0.02325 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.46217 0.00000 0.00000 -0.46217 0.00000 0.00000 0.00000 -0.46217 0.00000 0.00000 -0.46217 0.00000 0.00000 0.00000 0.92433 0.00000 0.00000 0.92433 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17755E+00 :EFG002: EFG = -4.39062 *10**21 V / m**2 V20 TOT/SRF= -3.80239 -0.01395 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19531 0.00000 0.00000 2.19531 0.00000 0.00000 0.00000 2.19531 0.00000 0.00000 2.19531 0.00000 0.00000 0.00000 -4.39062 0.00000 0.00000 -4.39062 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10538E+00 :EFG003: EFG = -0.04103 *10**21 V / m**2 V20 TOT/SRF= -0.03553 -0.01072 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02052 0.00000 0.00000 0.02052 0.00000 0.00000 0.00000 0.02052 0.00000 0.00000 0.02052 0.00000 0.00000 0.00000 -0.04103 0.00000 0.00000 -0.04103 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51437E+00 :EFG004: EFG = 1.30534 *10**21 V / m**2 V20 TOT/SRF= 1.13045 -0.01524 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65267 0.00000 0.00000 -0.65267 0.00000 0.00000 0.00000 -0.65267 0.00000 0.00000 -0.65267 0.00000 0.00000 0.00000 1.30534 0.00000 0.00000 1.30534 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 793.935 0.000 0.000 793.935 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.406 0.000 0.000 -100.406 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4144049E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4144049E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3894672E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3894672E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312659E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312659E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105096E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105096E-01 :DEN : DENSITY INTEGRALS = -7306.522292 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51851 0.20499 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28728 -0.51851 -0.76877 v5,v5c,v5x -0.51985 0.20499 -0.72484 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14893 0.74862 -0.59969 v5,v5c,v5x 0.14893 0.74862 -0.59969 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4910158 -3.4910158 -3.4846255 -3.4846255 -3.4814108 :EIG00006: -3.4799982 -2.5413575 -2.5386121 -2.1099667 -2.1098030 :EIG00011: -2.1090023 -2.1090018 -2.1086460 -2.1086460 -2.1085677 :EIG00016: -2.1085677 -2.1071815 -2.1071677 -1.3819976 -1.3256149 :EIG00021: -1.1457282 -1.1457282 -1.1417325 -1.1414166 -1.1414166 :EIG00026: -1.1166571 -0.4273162 -0.3423720 -0.0393558 -0.0393558 :EIG00031: -0.0338143 0.0032615 0.0698291 0.0698291 0.1103980 :EIG00036: 0.1567696 0.1957242 0.1957242 0.2382579 0.2827966 :EIG00041: 0.2827966 0.3502947 0.3762200 0.3985204 0.4223263 :EIG00046: 0.4223263 0.4445333 0.4999049 0.6153223 0.6153223 :EIG00051: 0.6699362 0.6776515 0.7192996 0.7198393 0.7793975 :EIG00056: 0.7976438 0.8168287 0.8668752 0.8668752 0.8748599 :EIG00061: 0.8779055 0.8779055 0.9235996 0.9292512 1.0158869 :EIG00066: 1.0246161 1.0246161 1.1679341 1.2417299 1.2549824 :EIG00071: 1.2549824 1.2789475 1.4460644 1.4484395 1.4513335 :EIG00076: 1.4513335 1.4624573 1.4624573 1.5029224 1.5633366 :EIG00081: 1.6046052 1.6795065 1.7254857 1.7284486 1.7284486 :EIG00086: 1.7945605 1.8117991 1.8117991 1.8269560 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181107 0.227131 2.00000000 :BAN00039: 39 0.206355 0.284289 2.00000000 :BAN00040: 40 0.227539 0.285055 2.00000000 :BAN00041: 41 0.262407 0.316922 2.00000000 :BAN00042: 42 0.284492 0.352852 2.00000000 :BAN00043: 43 0.288387 0.387874 2.00000000 :BAN00044: 44 0.291010 0.398528 2.00000000 :BAN00045: 45 0.347562 0.422812 1.91128546 :BAN00046: 46 0.347562 0.422812 1.87359960 :BAN00047: 47 0.377477 0.508917 0.11834235 :BAN00048: 48 0.377676 0.523266 0.09677260 :BAN00049: 49 0.469220 0.615322 0.00000000 :BAN00050: 50 0.469220 0.615322 0.00000000 :BAN00051: 51 0.658978 0.741103 0.00000000 :BAN00052: 52 0.675989 0.760208 0.00000000 :BAN00053: 53 0.716578 0.785639 0.00000000 Energy to separate low and high energystates: -0.11222 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89901 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49491 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.058680 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4424 6.1876 0.0280 2.1281 4.3144 0.0000 1.3090 1.2545 1.1949 2.4293 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4462 0.0732 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1665 0.3793 0.1998 6.1145 0.3307 0.0219 0.2471 :VZZ001: EFG INSIDE SPHERE 1 = 0.960389 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.789044 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591810.0138 0.0103 0.5474 1.0443 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0839 -0.3476 0.0107 -0.5226 9.9573 -2.1087 0.0003 -2.3616 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1773 1.5811 0.2036 0.0565 0.3125 0.0101 0.3286 :VZZ002: EFG INSIDE SPHERE 2 = -4.416548 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892968 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1839 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0359 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1424 0.0056 -0.9328 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0799 0.1783 0.1360 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.027338 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346789 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1425 5.3197 0.0074 0.0096 0.1441 0.0019 0.1043 :VZZ004: EFG INSIDE SPHERE 4 = 1.324468 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.919510749 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2949932979 = 26.1761437403 sum_i Sigma_oo(i)*n(i)/2= 81.9333371834 *n/2= 81.8966680175 :EORB -0.67643376658 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385262353 Ry :2S 001: 2S -59.310704171 Ry :2PP001: 2P* -51.012804279 Ry :2P 001: 2P -50.095390880 Ry :3S 001: 3S -5.979020380 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.941 0.000 0.000 -618.941 :1S 002: 1S -860.212011016 Ry :2S 002: 2S -108.345177670 Ry :2PP002: 2P* -96.701627421 Ry :2P 002: 2P -94.014356639 Ry :3S 002: 3S -13.102591437 Ry :3PP002: 3P* -9.191568556 Ry :3P 002: 3P -8.822532279 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.367 0.000 0.000 97.367 :1S 003: 1S -289.310704700 Ry :2S 003: 2S -29.514746861 Ry :2PP003: 2P* -23.843392554 Ry :2P 003: 2P -23.572356908 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777348004 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.976256 0.000000 14883.113388 14889.089644 :RTO002: 2 39.004106 0.000000 34991.543044 35030.547150 :RTO003: 3 61.133649 0.000000 6037.072148 6098.205797 :RTO004: 4 23.386935 0.000000 439.213031 462.599966 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8249671 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0577459 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7881844 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929680 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467893 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8279442 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0585261 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878400 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929134 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467483 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005449 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003336 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000439 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000363 :DIS : CHARGE DISTANCE ( 0.0005449 for atom 1 spin 1) 0.0002397 :BIG check (qbig,qrms,qtot) 0.182D-03 0.227D-03 0.240D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95667 DISTAN 0.0001214 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0001681 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.399D+01 :INFO : Number of Memory Steps 8 Skipping 290 :INFO : Reduction 0.8232 Expected 0.0398 Next 0.0755 All 0.8179 :INFO : Bounds 0.762D-01 0.200D+00 0.133D+01 0.762D-01 :DIRM : MEMORY 8/8 RESCALE 3.991 RED 0.823 PRED 0.040 NEXT 0.075 :INFO : DMIXM and Projections 0.762D-01 0.755D-01 :DIRP : |BROYD|= 0.141D-02 |PRATT|= 0.136D-03 ANGLE= 23.6 DEGREES :DIRB : |BROYD|= 0.494D-02 |PRATT|= 0.554D-03 ANGLE= 43.3 DEGREES MSEC1 MIXING SCHEME WITH 0.076 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8280059 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0583984 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879424 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929120 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467442 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.903168 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.994 0.000 0.000 174.994 partial forces :FOR003: 3.ATOM 3.039 0.000 0.000 -3.039 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.994 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.039 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.994000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.039000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE774:774. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39242E+00 :EFG001: EFG = 0.92301 *10**21 V / m**2 V20 TOT/SRF= 0.79935 -0.02342 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.46151 0.00000 0.00000 -0.46151 0.00000 0.00000 0.00000 -0.46151 0.00000 0.00000 -0.46151 0.00000 0.00000 0.00000 0.92301 0.00000 0.00000 0.92301 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17755E+00 :EFG002: EFG = -4.42178 *10**21 V / m**2 V20 TOT/SRF= -3.82938 -0.01398 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21089 0.00000 0.00000 2.21089 0.00000 0.00000 0.00000 2.21089 0.00000 0.00000 2.21089 0.00000 0.00000 0.00000 -4.42178 0.00000 0.00000 -4.42178 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10541E+00 :EFG003: EFG = -0.04058 *10**21 V / m**2 V20 TOT/SRF= -0.03514 -0.01071 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02029 0.00000 0.00000 0.02029 0.00000 0.00000 0.00000 0.02029 0.00000 0.00000 0.02029 0.00000 0.00000 0.00000 -0.04058 0.00000 0.00000 -0.04058 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51442E+00 :EFG004: EFG = 1.30554 *10**21 V / m**2 V20 TOT/SRF= 1.13063 -0.01523 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65277 0.00000 0.00000 -0.65277 0.00000 0.00000 0.00000 -0.65277 0.00000 0.00000 -0.65277 0.00000 0.00000 0.00000 1.30554 0.00000 0.00000 1.30554 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 794.900 0.000 0.000 794.900 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.462 0.000 0.000 -100.462 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153612E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153612E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3890503E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3890503E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312747E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312747E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105175E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105175E-01 :DEN : DENSITY INTEGRALS = -7306.522123 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51873 0.20504 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28742 -0.51873 -0.76869 v5,v5c,v5x -0.51980 0.20504 -0.72484 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14893 0.74861 -0.59968 v5,v5c,v5x 0.14893 0.74861 -0.59968 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4911183 -3.4911183 -3.4847280 -3.4847280 -3.4814912 :EIG00006: -3.4800786 -2.5413230 -2.5385777 -2.1099492 -2.1097855 :EIG00011: -2.1089846 -2.1089841 -2.1086212 -2.1086212 -2.1085429 :EIG00016: -2.1085429 -2.1071541 -2.1071403 -1.3819447 -1.3255601 :EIG00021: -1.1456932 -1.1456932 -1.1416988 -1.1413817 -1.1413817 :EIG00026: -1.1166216 -0.4273450 -0.3423788 -0.0393019 -0.0393019 :EIG00031: -0.0337717 0.0033137 0.0698836 0.0698836 0.1103629 :EIG00036: 0.1567026 0.1956629 0.1956629 0.2381533 0.2827467 :EIG00041: 0.2827467 0.3502205 0.3761721 0.3984076 0.4222609 :EIG00046: 0.4222609 0.4444280 0.4999057 0.6153015 0.6153015 :EIG00051: 0.6699336 0.6776607 0.7192580 0.7198562 0.7794347 :EIG00056: 0.7976717 0.8168644 0.8668890 0.8668890 0.8748856 :EIG00061: 0.8779294 0.8779294 0.9236206 0.9292135 1.0158879 :EIG00066: 1.0246066 1.0246066 1.1679229 1.2417297 1.2549809 :EIG00071: 1.2549809 1.2789847 1.4460384 1.4484246 1.4513052 :EIG00076: 1.4513052 1.4624730 1.4624730 1.5029206 1.5633133 :EIG00081: 1.6046085 1.6795153 1.7254711 1.7284479 1.7284479 :EIG00086: 1.7946043 1.8117935 1.8117935 1.8269474 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181064 0.227102 2.00000000 :BAN00039: 39 0.206299 0.284232 2.00000000 :BAN00040: 40 0.227472 0.285028 2.00000000 :BAN00041: 41 0.262308 0.316827 2.00000000 :BAN00042: 42 0.284403 0.352773 2.00000000 :BAN00043: 43 0.288304 0.387832 2.00000000 :BAN00044: 44 0.290979 0.398415 2.00000000 :BAN00045: 45 0.347481 0.422746 1.91126610 :BAN00046: 46 0.347481 0.422746 1.87368362 :BAN00047: 47 0.377391 0.508880 0.11830969 :BAN00048: 48 0.377590 0.523230 0.09674058 :BAN00049: 49 0.469134 0.615301 0.00000000 :BAN00050: 50 0.469134 0.615301 0.00000000 :BAN00051: 51 0.659000 0.741102 0.00000000 :BAN00052: 52 0.675999 0.760220 0.00000000 :BAN00053: 53 0.716563 0.785649 0.00000000 Energy to separate low and high energystates: -0.11217 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89894 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49484 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059336 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4424 6.1882 0.0280 2.1281 4.3144 0.0000 1.3091 1.2547 1.1950 2.4295 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0904 -0.3910 6.0631 -3.4463 0.0732 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1665 0.3793 0.1998 6.1150 0.3306 0.0219 0.2471 :VZZ001: EFG INSIDE SPHERE 1 = 0.965590 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788820 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591610.0138 0.0103 0.5473 1.0442 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0838 -0.3476 0.0107 -0.5224 9.9573 -2.1087 0.0003 -2.3617 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0871 0.1773 1.5808 0.2036 0.0565 0.3124 0.0101 0.3285 :VZZ002: EFG INSIDE SPHERE 2 = -4.412186 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892912 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0359 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5350 5.6114 -1.1424 0.0056 -0.9328 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0799 0.1782 0.1359 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.027272 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346751 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1424 5.3196 0.0074 0.0096 0.1441 0.0019 0.1043 :VZZ004: EFG INSIDE SPHERE 4 = 1.325300 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.920430177 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2949932979 = 26.1761437403 sum_i Sigma_oo(i)*n(i)/2= 81.9333371834 *n/2= 81.8966680175 :EORB -0.67643376658 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385292170 Ry :2S 001: 2S -59.310750957 Ry :2PP001: 2P* -51.012848325 Ry :2P 001: 2P -50.095435183 Ry :3S 001: 3S -5.979113969 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 619.539 0.000 0.000 -619.539 :1S 002: 1S -860.211981462 Ry :2S 002: 2S -108.345153643 Ry :2PP002: 2P* -96.701602640 Ry :2P 002: 2P -94.014331953 Ry :3S 002: 3S -13.102568394 Ry :3PP002: 3P* -9.191545450 Ry :3P 002: 3P -8.822509155 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.412 0.000 0.000 97.412 :1S 003: 1S -289.310670166 Ry :2S 003: 2S -29.514713145 Ry :2PP003: 2P* -23.843358764 Ry :2P 003: 2P -23.572323121 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777284954 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.976869 0.000000 14883.111896 14889.088764 :RTO002: 2 39.003543 0.000000 34991.542851 35030.546395 :RTO003: 3 61.133493 0.000000 6037.072136 6098.205629 :RTO004: 4 23.386864 0.000000 439.213029 462.599893 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8242900 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0584018 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879607 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929120 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467515 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8280059 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0583984 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879424 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929120 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467442 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000291 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000196 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000105 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000105 :DIS : CHARGE DISTANCE ( 0.0000291 for atom 1 spin 1) 0.0000174 :BIG check (qbig,qrms,qtot) 0.970D-05 0.135D-04 0.174D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95678 DISTAN 0.0000176 :CHARG: CLM CHARGE TOTAL 4.31734 DISTAN 0.0000107 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.373D+01 :INFO : Number of Memory Steps 8 Skipping 291 :INFO : Reduction 0.1120 Expected 0.0755 Next 0.9673 All 0.0702 :INFO : Bounds 0.152D+00 0.200D+00 0.103D+00 0.103D+00 :DIRM : MEMORY 8/8 RESCALE 3.730 RED 0.112 PRED 0.075 NEXT 0.967 :INFO : DMIXM and Projections 0.103D+00 0.967D+00 :DIRP : |BROYD|= 0.266D-04 |PRATT|= 0.250D-04 ANGLE= 39.2 DEGREES :DIRB : |BROYD|= 0.921D-04 |PRATT|= 0.526D-04 ANGLE= 50.5 DEGREES MSEC1 MIXING SCHEME WITH 0.103 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8280000 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0583996 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879431 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929121 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467452 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.903318 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.361 0.000 0.000 175.361 partial forces :FOR003: 3.ATOM 3.050 0.000 0.000 -3.050 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.361 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.050 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.361000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.050000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE775:775. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39241E+00 :EFG001: EFG = 0.92282 *10**21 V / m**2 V20 TOT/SRF= 0.79919 -0.02342 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.46141 0.00000 0.00000 -0.46141 0.00000 0.00000 0.00000 -0.46141 0.00000 0.00000 -0.46141 0.00000 0.00000 0.00000 0.92282 0.00000 0.00000 0.92282 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17755E+00 :EFG002: EFG = -4.42120 *10**21 V / m**2 V20 TOT/SRF= -3.82887 -0.01398 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21060 0.00000 0.00000 2.21060 0.00000 0.00000 0.00000 2.21060 0.00000 0.00000 2.21060 0.00000 0.00000 0.00000 -4.42120 0.00000 0.00000 -4.42120 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10541E+00 :EFG003: EFG = -0.04061 *10**21 V / m**2 V20 TOT/SRF= -0.03517 -0.01071 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02030 0.00000 0.00000 0.02030 0.00000 0.00000 0.00000 0.02030 0.00000 0.00000 0.02030 0.00000 0.00000 0.00000 -0.04061 0.00000 0.00000 -0.04061 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51442E+00 :EFG004: EFG = 1.30554 *10**21 V / m**2 V20 TOT/SRF= 1.13063 -0.01523 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65277 0.00000 0.00000 -0.65277 0.00000 0.00000 0.00000 -0.65277 0.00000 0.00000 -0.65277 0.00000 0.00000 0.00000 1.30554 0.00000 0.00000 1.30554 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 794.945 0.000 0.000 794.945 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.474 0.000 0.000 -100.474 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153610E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153610E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3890684E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3890684E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312729E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312729E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105172E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105172E-01 :DEN : DENSITY INTEGRALS = -7306.522211 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51873 0.20504 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28742 -0.51873 -0.76869 v5,v5c,v5x -0.51980 0.20504 -0.72484 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14893 0.74861 -0.59968 v5,v5c,v5x 0.14893 0.74861 -0.59968 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4911189 -3.4911189 -3.4847286 -3.4847286 -3.4814919 :EIG00006: -3.4800792 -2.5413227 -2.5385774 -2.1099484 -2.1097847 :EIG00011: -2.1089837 -2.1089833 -2.1086205 -2.1086205 -2.1085421 :EIG00016: -2.1085421 -2.1071534 -2.1071396 -1.3819431 -1.3255582 :EIG00021: -1.1456929 -1.1456929 -1.1416985 -1.1413814 -1.1413814 :EIG00026: -1.1166212 -0.4273456 -0.3423791 -0.0393003 -0.0393003 :EIG00031: -0.0337703 0.0033154 0.0698854 0.0698854 0.1103625 :EIG00036: 0.1567020 0.1956621 0.1956621 0.2381523 0.2827460 :EIG00041: 0.2827460 0.3502197 0.3761717 0.3984070 0.4222601 :EIG00046: 0.4222601 0.4444271 0.4999057 0.6153012 0.6153012 :EIG00051: 0.6699334 0.6776609 0.7192575 0.7198564 0.7794352 :EIG00056: 0.7976720 0.8168647 0.8668890 0.8668890 0.8748858 :EIG00061: 0.8779295 0.8779295 0.9236209 0.9292129 1.0158877 :EIG00066: 1.0246064 1.0246064 1.1679229 1.2417295 1.2549808 :EIG00071: 1.2549808 1.2789851 1.4460378 1.4484239 1.4513046 :EIG00076: 1.4513046 1.4624733 1.4624733 1.5029206 1.5633130 :EIG00081: 1.6046086 1.6795155 1.7254708 1.7284476 1.7284476 :EIG00086: 1.7946052 1.8117933 1.8117933 1.8269469 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181064 0.227102 2.00000000 :BAN00039: 39 0.206298 0.284231 2.00000000 :BAN00040: 40 0.227471 0.285027 2.00000000 :BAN00041: 41 0.262307 0.316826 2.00000000 :BAN00042: 42 0.284402 0.352772 2.00000000 :BAN00043: 43 0.288303 0.387832 2.00000000 :BAN00044: 44 0.290979 0.398414 2.00000000 :BAN00045: 45 0.347481 0.422746 1.91126634 :BAN00046: 46 0.347481 0.422746 1.87368468 :BAN00047: 47 0.377390 0.508879 0.11830906 :BAN00048: 48 0.377589 0.523229 0.09673992 :BAN00049: 49 0.469133 0.615301 0.00000000 :BAN00050: 50 0.469133 0.615301 0.00000000 :BAN00051: 51 0.659000 0.741102 0.00000000 :BAN00052: 52 0.676000 0.760220 0.00000000 :BAN00053: 53 0.716563 0.785649 0.00000000 Energy to separate low and high energystates: -0.11216 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89894 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49443 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.061375 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4423 6.1904 0.0280 2.1279 4.3144 0.0000 1.3086 1.2584 1.1950 2.4284 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0904 -0.3910 6.0631 -3.4463 0.0732 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1664 0.3792 0.1996 6.1172 0.3305 0.0219 0.2470 :VZZ001: EFG INSIDE SPHERE 1 = 1.098983 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788042 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.590810.0138 0.0104 0.5470 1.0437 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0838 -0.3476 0.0107 -0.5224 9.9573 -2.1087 0.0003 -2.3617 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0871 0.1773 1.5800 0.2036 0.0565 0.3123 0.0101 0.3284 :VZZ002: EFG INSIDE SPHERE 2 = -4.397348 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892755 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1837 0.0098 1.9025 3.8054 0.0000 0.0234 0.0320 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5350 5.6114 -1.1424 0.0056 -0.9328 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0799 0.1781 0.1358 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.027992 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346687 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3601 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1521 0.0117 -1.2817 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1424 5.3196 0.0074 0.0096 0.1439 0.0019 0.1042 :VZZ004: EFG INSIDE SPHERE 4 = 1.326287 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.922293188 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.325229324 = 26.1799481439 sum_i Sigma_oo(i)*n(i)/2= 81.9572259083 *n/2= 81.9422908731 :EORB -0.678695589 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385291487 Ry :2S 001: 2S -59.310750572 Ry :2PP001: 2P* -51.012847878 Ry :2P 001: 2P -50.095434741 Ry :3S 001: 3S -5.979114542 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 619.565 0.000 0.000 -619.565 :1S 002: 1S -860.211979848 Ry :2S 002: 2S -108.345152138 Ry :2PP002: 2P* -96.701601108 Ry :2P 002: 2P -94.014330424 Ry :3S 002: 3S -13.102567516 Ry :3PP002: 3P* -9.191544589 Ry :3P 002: 3P -8.822508310 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.417 0.000 0.000 97.417 :1S 003: 1S -289.310670519 Ry :2S 003: 2S -29.514713060 Ry :2PP003: 2P* -23.843358724 Ry :2P 003: 2P -23.572323079 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777281688 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.976298 0.000000 14883.112027 14889.088325 :RTO002: 2 39.004562 0.000000 34991.542826 35030.547388 :RTO003: 3 61.133323 0.000000 6037.072144 6098.205467 :RTO004: 4 23.386770 0.000000 439.213026 462.599796 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8222111 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0604416 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7871820 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8927550 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466868 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8280000 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0583996 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879431 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929121 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467452 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014938 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007192 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001209 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000451 :DIS : CHARGE DISTANCE ( 0.0014938 for atom 1 spin 1) 0.0005948 :BIG check (qbig,qrms,qtot) 0.498D-03 0.588D-03 0.595D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95676 DISTAN 0.0001915 :CHARG: CLM CHARGE TOTAL 4.31734 DISTAN 0.0004256 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.380D+01 :INFO : Number of Memory Steps 8 Skipping 292 :INFO : Reduction 29.2468 Expected 0.9673 Next 0.0269 All 35.3360 :INFO : Bounds 0.517D-01 0.200D+00 0.371D+01 0.517D-01 :DIRM : MEMORY 8/8 RESCALE 3.797 RED 29.247 PRED 0.967 NEXT 0.027 :INFO : DMIXM and Projections 0.517D-01 0.269D-01 :DIRP : |BROYD|= 0.180D-04 |PRATT|= 0.139D-03 ANGLE= 122.2 DEGREES :DIRB : |BROYD|= 0.733D-04 |PRATT|= 0.933D-03 ANGLE= 117.6 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8280039 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0583979 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879435 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929120 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467446 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.907467 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.380 0.000 0.000 175.380 partial forces :FOR003: 3.ATOM 3.057 0.000 0.000 -3.057 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.380 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.057 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.380000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.057000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE776:776. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39241E+00 :EFG001: EFG = 0.92295 *10**21 V / m**2 V20 TOT/SRF= 0.79930 -0.02342 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.46147 0.00000 0.00000 -0.46147 0.00000 0.00000 0.00000 -0.46147 0.00000 0.00000 -0.46147 0.00000 0.00000 0.00000 0.92295 0.00000 0.00000 0.92295 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17755E+00 :EFG002: EFG = -4.42163 *10**21 V / m**2 V20 TOT/SRF= -3.82925 -0.01398 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21082 0.00000 0.00000 2.21082 0.00000 0.00000 0.00000 2.21082 0.00000 0.00000 2.21082 0.00000 0.00000 0.00000 -4.42163 0.00000 0.00000 -4.42163 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10541E+00 :EFG003: EFG = -0.04059 *10**21 V / m**2 V20 TOT/SRF= -0.03515 -0.01071 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02029 0.00000 0.00000 0.02029 0.00000 0.00000 0.00000 0.02029 0.00000 0.00000 0.02029 0.00000 0.00000 0.00000 -0.04059 0.00000 0.00000 -0.04059 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51442E+00 :EFG004: EFG = 1.30554 *10**21 V / m**2 V20 TOT/SRF= 1.13063 -0.01523 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65277 0.00000 0.00000 -0.65277 0.00000 0.00000 0.00000 -0.65277 0.00000 0.00000 -0.65277 0.00000 0.00000 0.00000 1.30554 0.00000 0.00000 1.30554 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 794.925 0.000 0.000 794.925 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.471 0.000 0.000 -100.471 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153647E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153647E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3890557E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3890557E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312740E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312740E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105175E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105175E-01 :DEN : DENSITY INTEGRALS = -7306.522152 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51873 0.20504 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28742 -0.51873 -0.76869 v5,v5c,v5x -0.51980 0.20504 -0.72484 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14893 0.74861 -0.59968 v5,v5c,v5x 0.14893 0.74861 -0.59968 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4911196 -3.4911196 -3.4847293 -3.4847293 -3.4814924 :EIG00006: -3.4800797 -2.5413225 -2.5385773 -2.1099486 -2.1097848 :EIG00011: -2.1089839 -2.1089835 -2.1086206 -2.1086206 -2.1085422 :EIG00016: -2.1085422 -2.1071534 -2.1071396 -1.3819435 -1.3255588 :EIG00021: -1.1456927 -1.1456927 -1.1416983 -1.1413812 -1.1413812 :EIG00026: -1.1166211 -0.4273455 -0.3423790 -0.0393007 -0.0393007 :EIG00031: -0.0337707 0.0033149 0.0698849 0.0698849 0.1103624 :EIG00036: 0.1567017 0.1956620 0.1956620 0.2381518 0.2827460 :EIG00041: 0.2827460 0.3502195 0.3761715 0.3984063 0.4222599 :EIG00046: 0.4222599 0.4444265 0.4999057 0.6153011 0.6153011 :EIG00051: 0.6699335 0.6776609 0.7192574 0.7198565 0.7794352 :EIG00056: 0.7976721 0.8168648 0.8668891 0.8668891 0.8748859 :EIG00061: 0.8779297 0.8779297 0.9236209 0.9292129 1.0158878 :EIG00066: 1.0246064 1.0246064 1.1679228 1.2417296 1.2549808 :EIG00071: 1.2549808 1.2789852 1.4460379 1.4484242 1.4513047 :EIG00076: 1.4513047 1.4624733 1.4624733 1.5029206 1.5633130 :EIG00081: 1.6046086 1.6795155 1.7254708 1.7284478 1.7284478 :EIG00086: 1.7946051 1.8117934 1.8117934 1.8269471 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181064 0.227102 2.00000000 :BAN00039: 39 0.206298 0.284231 2.00000000 :BAN00040: 40 0.227471 0.285027 2.00000000 :BAN00041: 41 0.262307 0.316825 2.00000000 :BAN00042: 42 0.284402 0.352772 2.00000000 :BAN00043: 43 0.288303 0.387832 2.00000000 :BAN00044: 44 0.290979 0.398413 2.00000000 :BAN00045: 45 0.347480 0.422746 1.91126600 :BAN00046: 46 0.347480 0.422746 1.87368498 :BAN00047: 47 0.377390 0.508879 0.11830909 :BAN00048: 48 0.377588 0.523229 0.09673993 :BAN00049: 49 0.469133 0.615301 0.00000000 :BAN00050: 50 0.469133 0.615301 0.00000000 :BAN00051: 51 0.659000 0.741102 0.00000000 :BAN00052: 52 0.676000 0.760220 0.00000000 :BAN00053: 53 0.716563 0.785649 0.00000000 Energy to separate low and high energystates: -0.11216 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89894 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49443 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.061380 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4423 6.1904 0.0280 2.1279 4.3144 0.0000 1.3086 1.2584 1.1950 2.4284 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0904 -0.3910 6.0631 -3.4463 0.0732 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1664 0.3792 0.1996 6.1172 0.3305 0.0219 0.2470 :VZZ001: EFG INSIDE SPHERE 1 = 1.099039 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788040 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.590710.0138 0.0104 0.5470 1.0437 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0838 -0.3476 0.0107 -0.5224 9.9573 -2.1087 0.0003 -2.3617 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0871 0.1773 1.5800 0.2036 0.0565 0.3123 0.0101 0.3284 :VZZ002: EFG INSIDE SPHERE 2 = -4.397330 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892755 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1837 0.0098 1.9025 3.8054 0.0000 0.0234 0.0320 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5350 5.6114 -1.1424 0.0056 -0.9328 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0799 0.1781 0.1358 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.027998 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346687 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3601 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1521 0.0117 -1.2817 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1424 5.3196 0.0074 0.0096 0.1439 0.0019 0.1042 :VZZ004: EFG INSIDE SPHERE 4 = 1.326286 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.922313756 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.325229324 = 26.1799481439 sum_i Sigma_oo(i)*n(i)/2= 81.9572259083 *n/2= 81.9422908731 :EORB -0.678695589 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385293218 Ry :2S 001: 2S -59.310751855 Ry :2PP001: 2P* -51.012849230 Ry :2P 001: 2P -50.095436087 Ry :3S 001: 3S -5.979115199 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 619.553 0.000 0.000 -619.553 :1S 002: 1S -860.211980086 Ry :2S 002: 2S -108.345152451 Ry :2PP002: 2P* -96.701601414 Ry :2P 002: 2P -94.014330730 Ry :3S 002: 3S -13.102567675 Ry :3PP002: 3P* -9.191544739 Ry :3P 002: 3P -8.822508454 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.417 0.000 0.000 97.417 :1S 003: 1S -289.310670185 Ry :2S 003: 2S -29.514712877 Ry :2PP003: 2P* -23.843358525 Ry :2P 003: 2P -23.572322881 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777282829 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.976299 0.000000 14883.111945 14889.088244 :RTO002: 2 39.004562 0.000000 34991.542833 35030.547395 :RTO003: 3 61.133321 0.000000 6037.072140 6098.205462 :RTO004: 4 23.386773 0.000000 439.213027 462.599800 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8222047 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0604459 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7871808 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8927545 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466874 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8280039 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0583979 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879435 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929120 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467446 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014983 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007212 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001212 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000441 :DIS : CHARGE DISTANCE ( 0.0014983 for atom 1 spin 1) 0.0005962 :BIG check (qbig,qrms,qtot) 0.499D-03 0.590D-03 0.596D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95677 DISTAN 0.0001924 :CHARG: CLM CHARGE TOTAL 4.31734 DISTAN 0.0004273 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.387D+01 :INFO : Number of Memory Steps 8 Skipping 293 :INFO : Reduction 1.0042 Expected 0.0269 Next 0.0143 All 1.0040 :INFO : Bounds 0.515D-01 0.200D+00 0.700D+01 0.515D-01 :DIRM : MEMORY 8/8 RESCALE 3.870 RED 1.004 PRED 0.027 NEXT 0.014 :INFO : DMIXM and Projections 0.515D-01 0.143D-01 :DIRP : |BROYD|= 0.127D-03 |PRATT|= 0.141D-03 ANGLE= 70.5 DEGREES :DIRB : |BROYD|= 0.300D-03 |PRATT|= 0.933D-03 ANGLE= 66.9 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8279769 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0584027 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879477 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929127 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467484 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.907468 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.372 0.000 0.000 175.372 partial forces :FOR003: 3.ATOM 3.054 0.000 0.000 -3.054 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.372 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.054 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.372000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.054000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE777:777. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39241E+00 :EFG001: EFG = 0.92184 *10**21 V / m**2 V20 TOT/SRF= 0.79834 -0.02342 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.46092 0.00000 0.00000 -0.46092 0.00000 0.00000 0.00000 -0.46092 0.00000 0.00000 -0.46092 0.00000 0.00000 0.00000 0.92184 0.00000 0.00000 0.92184 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17755E+00 :EFG002: EFG = -4.42070 *10**21 V / m**2 V20 TOT/SRF= -3.82844 -0.01399 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21035 0.00000 0.00000 2.21035 0.00000 0.00000 0.00000 2.21035 0.00000 0.00000 2.21035 0.00000 0.00000 0.00000 -4.42070 0.00000 0.00000 -4.42070 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10541E+00 :EFG003: EFG = -0.04069 *10**21 V / m**2 V20 TOT/SRF= -0.03524 -0.01070 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02035 0.00000 0.00000 0.02035 0.00000 0.00000 0.00000 0.02035 0.00000 0.00000 0.02035 0.00000 0.00000 0.00000 -0.04069 0.00000 0.00000 -0.04069 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51442E+00 :EFG004: EFG = 1.30557 *10**21 V / m**2 V20 TOT/SRF= 1.13066 -0.01523 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65279 0.00000 0.00000 -0.65279 0.00000 0.00000 0.00000 -0.65279 0.00000 0.00000 -0.65279 0.00000 0.00000 0.00000 1.30557 0.00000 0.00000 1.30557 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 795.131 0.000 0.000 795.131 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.495 0.000 0.000 -100.495 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154145E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154145E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3891240E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3891240E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312655E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312655E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105163E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105163E-01 :DEN : DENSITY INTEGRALS = -7306.522656 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51873 0.20504 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28742 -0.51873 -0.76869 v5,v5c,v5x -0.51979 0.20504 -0.72484 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14893 0.74861 -0.59968 v5,v5c,v5x 0.14893 0.74861 -0.59968 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4911201 -3.4911201 -3.4847298 -3.4847298 -3.4814930 :EIG00006: -3.4800804 -2.5413216 -2.5385764 -2.1099456 -2.1097819 :EIG00011: -2.1089810 -2.1089805 -2.1086176 -2.1086176 -2.1085393 :EIG00016: -2.1085393 -2.1071506 -2.1071368 -1.3819373 -1.3255517 :EIG00021: -1.1456916 -1.1456916 -1.1416978 -1.1413801 -1.1413801 :EIG00026: -1.1166199 -0.4273480 -0.3423801 -0.0392945 -0.0392945 :EIG00031: -0.0337654 0.0033213 0.0698917 0.0698917 0.1103611 :EIG00036: 0.1566999 0.1956594 0.1956594 0.2381491 0.2827435 :EIG00041: 0.2827435 0.3502173 0.3761706 0.3984050 0.4222577 :EIG00046: 0.4222577 0.4444248 0.4999060 0.6153007 0.6153007 :EIG00051: 0.6699325 0.6776616 0.7192560 0.7198570 0.7794368 :EIG00056: 0.7976731 0.8168661 0.8668891 0.8668891 0.8748870 :EIG00061: 0.8779300 0.8779300 0.9236220 0.9292106 1.0158868 :EIG00066: 1.0246059 1.0246059 1.1679228 1.2417294 1.2549802 :EIG00071: 1.2549802 1.2789868 1.4460355 1.4484213 1.4513021 :EIG00076: 1.4513021 1.4624744 1.4624744 1.5029203 1.5633117 :EIG00081: 1.6046085 1.6795161 1.7254697 1.7284465 1.7284465 :EIG00086: 1.7946084 1.8117928 1.8117928 1.8269454 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181061 0.227100 2.00000000 :BAN00039: 39 0.206296 0.284229 2.00000000 :BAN00040: 40 0.227468 0.285027 2.00000000 :BAN00041: 41 0.262304 0.316823 2.00000000 :BAN00042: 42 0.284399 0.352770 2.00000000 :BAN00043: 43 0.288301 0.387831 2.00000000 :BAN00044: 44 0.290977 0.398412 2.00000000 :BAN00045: 45 0.347479 0.422743 1.91127001 :BAN00046: 46 0.347479 0.422743 1.87369188 :BAN00047: 47 0.377388 0.508879 0.11831032 :BAN00048: 48 0.377587 0.523229 0.09674048 :BAN00049: 49 0.469131 0.615301 0.00000000 :BAN00050: 50 0.469131 0.615301 0.00000000 :BAN00051: 51 0.659001 0.741102 0.00000000 :BAN00052: 52 0.676000 0.760220 0.00000000 :BAN00053: 53 0.716561 0.785650 0.00000000 Energy to separate low and high energystates: -0.11216 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89894 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49443 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.061386 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4423 6.1904 0.0280 2.1279 4.3144 0.0000 1.3086 1.2584 1.1950 2.4284 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0904 -0.3910 6.0631 -3.4463 0.0732 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1664 0.3792 0.1996 6.1172 0.3305 0.0219 0.2470 :VZZ001: EFG INSIDE SPHERE 1 = 1.098994 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788035 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.590710.0138 0.0104 0.5470 1.0437 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0838 -0.3476 0.0107 -0.5224 9.9573 -2.1086 0.0003 -2.3617 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0871 0.1773 1.5800 0.2036 0.0565 0.3123 0.0101 0.3284 :VZZ002: EFG INSIDE SPHERE 2 = -4.397204 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892755 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1837 0.0098 1.9025 3.8054 0.0000 0.0234 0.0320 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5350 5.6114 -1.1424 0.0056 -0.9328 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0799 0.1781 0.1358 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.027963 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346681 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3601 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1521 0.0117 -1.2817 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1424 5.3196 0.0074 0.0096 0.1439 0.0019 0.1042 :VZZ004: EFG INSIDE SPHERE 4 = 1.326338 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.922198822 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.325229324 = 26.1799481439 sum_i Sigma_oo(i)*n(i)/2= 81.9572259083 *n/2= 81.9422908731 :EORB -0.678695589 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385279635 Ry :2S 001: 2S -59.310743148 Ry :2PP001: 2P* -51.012839755 Ry :2P 001: 2P -50.095426683 Ry :3S 001: 3S -5.979115395 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 619.682 0.000 0.000 -619.682 :1S 002: 1S -860.211975997 Ry :2S 002: 2S -108.345148137 Ry :2PP002: 2P* -96.701597110 Ry :2P 002: 2P -94.014326426 Ry :3S 002: 3S -13.102564452 Ry :3PP002: 3P* -9.191541573 Ry :3P 002: 3P -8.822505332 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.419 0.000 0.000 97.419 :1S 003: 1S -289.310670838 Ry :2S 003: 2S -29.514712384 Ry :2PP003: 2P* -23.843358151 Ry :2P 003: 2P -23.572322500 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777271060 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.976338 0.000000 14883.112483 14889.088821 :RTO002: 2 39.004516 0.000000 34991.542772 35030.547288 :RTO003: 3 61.133326 0.000000 6037.072171 6098.205498 :RTO004: 4 23.386750 0.000000 439.213017 462.599767 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8222140 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0604526 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7871753 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8927549 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466812 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8279769 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0584027 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879477 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929127 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467484 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014964 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007277 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001216 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000531 :DIS : CHARGE DISTANCE ( 0.0014964 for atom 1 spin 1) 0.0005997 :BIG check (qbig,qrms,qtot) 0.499D-03 0.590D-03 0.600D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95671 DISTAN 0.0001909 :CHARG: CLM CHARGE TOTAL 4.31734 DISTAN 0.0004241 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.395D+01 :INFO : Number of Memory Steps 8 Skipping 294 :INFO : Reduction 0.9925 Expected 0.0143 Next 0.0122 All 0.9923 :INFO : Bounds 0.519D-01 0.200D+00 0.822D+01 0.519D-01 :DIRM : MEMORY 8/8 RESCALE 3.947 RED 0.992 PRED 0.014 NEXT 0.012 :INFO : DMIXM and Projections 0.519D-01 0.122D-01 :DIRP : |BROYD|= 0.383D-04 |PRATT|= 0.144D-03 ANGLE= 63.8 DEGREES :DIRB : |BROYD|= 0.937D-04 |PRATT|= 0.933D-03 ANGLE= 59.2 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8279686 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0584073 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879472 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929129 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467484 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.907468 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.449 0.000 0.000 175.449 partial forces :FOR003: 3.ATOM 3.076 0.000 0.000 -3.076 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.449 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.076 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.449000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.076000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE778:778. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39241E+00 :EFG001: EFG = 0.92167 *10**21 V / m**2 V20 TOT/SRF= 0.79819 -0.02342 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.46083 0.00000 0.00000 -0.46083 0.00000 0.00000 0.00000 -0.46083 0.00000 0.00000 -0.46083 0.00000 0.00000 0.00000 0.92167 0.00000 0.00000 0.92167 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17755E+00 :EFG002: EFG = -4.42037 *10**21 V / m**2 V20 TOT/SRF= -3.82815 -0.01399 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21019 0.00000 0.00000 2.21019 0.00000 0.00000 0.00000 2.21019 0.00000 0.00000 2.21019 0.00000 0.00000 0.00000 -4.42037 0.00000 0.00000 -4.42037 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10541E+00 :EFG003: EFG = -0.04072 *10**21 V / m**2 V20 TOT/SRF= -0.03527 -0.01070 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02036 0.00000 0.00000 0.02036 0.00000 0.00000 0.00000 0.02036 0.00000 0.00000 0.02036 0.00000 0.00000 0.00000 -0.04072 0.00000 0.00000 -0.04072 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51442E+00 :EFG004: EFG = 1.30559 *10**21 V / m**2 V20 TOT/SRF= 1.13067 -0.01523 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65279 0.00000 0.00000 -0.65279 0.00000 0.00000 0.00000 -0.65279 0.00000 0.00000 -0.65279 0.00000 0.00000 0.00000 1.30559 0.00000 0.00000 1.30559 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 795.110 0.000 0.000 795.110 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.479 0.000 0.000 -100.479 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154270E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154270E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3891448E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3891448E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312632E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312632E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105160E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105160E-01 :DEN : DENSITY INTEGRALS = -7306.522866 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51873 0.20504 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28742 -0.51873 -0.76869 v5,v5c,v5x -0.51979 0.20504 -0.72484 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14893 0.74861 -0.59968 v5,v5c,v5x 0.14893 0.74861 -0.59968 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4911149 -3.4911149 -3.4847246 -3.4847246 -3.4814886 :EIG00006: -3.4800759 -2.5413233 -2.5385780 -2.1099449 -2.1097812 :EIG00011: -2.1089803 -2.1089798 -2.1086170 -2.1086170 -2.1085386 :EIG00016: -2.1085386 -2.1071499 -2.1071361 -1.3819396 -1.3255541 :EIG00021: -1.1456932 -1.1456932 -1.1416994 -1.1413818 -1.1413818 :EIG00026: -1.1166216 -0.4273468 -0.3423792 -0.0392968 -0.0392968 :EIG00031: -0.0337672 0.0033190 0.0698893 0.0698893 0.1103627 :EIG00036: 0.1567025 0.1956622 0.1956622 0.2381535 0.2827458 :EIG00041: 0.2827458 0.3502208 0.3761731 0.3984099 0.4222607 :EIG00046: 0.4222607 0.4444297 0.4999063 0.6153023 0.6153023 :EIG00051: 0.6699327 0.6776613 0.7192580 0.7198563 0.7794351 :EIG00056: 0.7976720 0.8168645 0.8668882 0.8668882 0.8748861 :EIG00061: 0.8779288 0.8779288 0.9236212 0.9292117 1.0158865 :EIG00066: 1.0246063 1.0246063 1.1679231 1.2417299 1.2549802 :EIG00071: 1.2549802 1.2789854 1.4460367 1.4484218 1.4513029 :EIG00076: 1.4513029 1.4624739 1.4624739 1.5029202 1.5633125 :EIG00081: 1.6046081 1.6795158 1.7254702 1.7284464 1.7284464 :EIG00086: 1.7946067 1.8117930 1.8117930 1.8269459 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181062 0.227101 2.00000000 :BAN00039: 39 0.206298 0.284232 2.00000000 :BAN00040: 40 0.227471 0.285029 2.00000000 :BAN00041: 41 0.262308 0.316827 2.00000000 :BAN00042: 42 0.284403 0.352774 2.00000000 :BAN00043: 43 0.288304 0.387833 2.00000000 :BAN00044: 44 0.290978 0.398417 2.00000000 :BAN00045: 45 0.347482 0.422746 1.91126819 :BAN00046: 46 0.347482 0.422746 1.87368423 :BAN00047: 47 0.377392 0.508881 0.11830744 :BAN00048: 48 0.377591 0.523231 0.09674014 :BAN00049: 49 0.469135 0.615302 0.00000000 :BAN00050: 50 0.469135 0.615302 0.00000000 :BAN00051: 51 0.659000 0.741102 0.00000000 :BAN00052: 52 0.676000 0.760219 0.00000000 :BAN00053: 53 0.716561 0.785649 0.00000000 Energy to separate low and high energystates: -0.11216 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89894 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49443 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.061357 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4423 6.1904 0.0280 2.1279 4.3144 0.0000 1.3086 1.2584 1.1950 2.4284 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0904 -0.3910 6.0631 -3.4463 0.0732 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1664 0.3792 0.1996 6.1172 0.3305 0.0219 0.2470 :VZZ001: EFG INSIDE SPHERE 1 = 1.098875 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788042 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.590810.0138 0.0104 0.5470 1.0437 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0838 -0.3476 0.0107 -0.5224 9.9573 -2.1086 0.0003 -2.3617 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0871 0.1773 1.5800 0.2036 0.0565 0.3123 0.0101 0.3284 :VZZ002: EFG INSIDE SPHERE 2 = -4.397367 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892758 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1837 0.0098 1.9025 3.8054 0.0000 0.0234 0.0320 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5350 5.6114 -1.1424 0.0056 -0.9328 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0799 0.1781 0.1358 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.027969 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346683 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3601 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1521 0.0117 -1.2817 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1424 5.3196 0.0074 0.0096 0.1439 0.0019 0.1042 :VZZ004: EFG INSIDE SPHERE 4 = 1.326299 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.922115505 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.325229324 = 26.1799481439 sum_i Sigma_oo(i)*n(i)/2= 81.9572259083 *n/2= 81.9422908731 :EORB -0.678695589 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385271739 Ry :2S 001: 2S -59.310736170 Ry :2PP001: 2P* -51.012832628 Ry :2P 001: 2P -50.095419569 Ry :3S 001: 3S -5.979110348 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 619.674 0.000 0.000 -619.674 :1S 002: 1S -860.211975986 Ry :2S 002: 2S -108.345147808 Ry :2PP002: 2P* -96.701596830 Ry :2P 002: 2P -94.014326139 Ry :3S 002: 3S -13.102563777 Ry :3PP002: 3P* -9.191540904 Ry :3P 002: 3P -8.822504662 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.408 0.000 0.000 97.408 :1S 003: 1S -289.310672863 Ry :2S 003: 2S -29.514714148 Ry :2PP003: 2P* -23.843359942 Ry :2P 003: 2P -23.572324290 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777273809 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.976326 0.000000 14883.112651 14889.088977 :RTO002: 2 39.004502 0.000000 34991.542777 35030.547280 :RTO003: 3 61.133335 0.000000 6037.072179 6098.205514 :RTO004: 4 23.386754 0.000000 439.213016 462.599770 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8222488 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0604237 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7871822 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8927576 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466830 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8279686 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0584073 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879472 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929129 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467484 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014709 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007206 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001196 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000515 :DIS : CHARGE DISTANCE ( 0.0014709 for atom 1 spin 1) 0.0005906 :BIG check (qbig,qrms,qtot) 0.490D-03 0.581D-03 0.591D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95669 DISTAN 0.0001888 :CHARG: CLM CHARGE TOTAL 4.31734 DISTAN 0.0004178 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.403D+01 :INFO : Number of Memory Steps 8 Skipping 295 :INFO : Reduction 0.9869 Expected 0.0122 Next 0.0124 All 0.9852 :INFO : Bounds 0.527D-01 0.200D+00 0.808D+01 0.527D-01 :DIRM : MEMORY 8/8 RESCALE 4.029 RED 0.987 PRED 0.012 NEXT 0.012 :INFO : DMIXM and Projections 0.527D-01 0.124D-01 :DIRP : |BROYD|= 0.103D-05 |PRATT|= 0.148D-03 ANGLE= 67.7 DEGREES :DIRB : |BROYD|= 0.319D-05 |PRATT|= 0.934D-03 ANGLE= 85.8 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8279686 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0584073 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879471 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929129 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467485 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.907462 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.436 0.000 0.000 175.436 partial forces :FOR003: 3.ATOM 3.071 0.000 0.000 -3.071 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.436 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.071 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.436000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.071000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE779:779. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39241E+00 :EFG001: EFG = 0.92166 *10**21 V / m**2 V20 TOT/SRF= 0.79818 -0.02342 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.46083 0.00000 0.00000 -0.46083 0.00000 0.00000 0.00000 -0.46083 0.00000 0.00000 -0.46083 0.00000 0.00000 0.00000 0.92166 0.00000 0.00000 0.92166 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17755E+00 :EFG002: EFG = -4.42038 *10**21 V / m**2 V20 TOT/SRF= -3.82816 -0.01399 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21019 0.00000 0.00000 2.21019 0.00000 0.00000 0.00000 2.21019 0.00000 0.00000 2.21019 0.00000 0.00000 0.00000 -4.42038 0.00000 0.00000 -4.42038 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10541E+00 :EFG003: EFG = -0.04072 *10**21 V / m**2 V20 TOT/SRF= -0.03527 -0.01070 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02036 0.00000 0.00000 0.02036 0.00000 0.00000 0.00000 0.02036 0.00000 0.00000 0.02036 0.00000 0.00000 0.00000 -0.04072 0.00000 0.00000 -0.04072 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51442E+00 :EFG004: EFG = 1.30559 *10**21 V / m**2 V20 TOT/SRF= 1.13067 -0.01523 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65279 0.00000 0.00000 -0.65279 0.00000 0.00000 0.00000 -0.65279 0.00000 0.00000 -0.65279 0.00000 0.00000 0.00000 1.30559 0.00000 0.00000 1.30559 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 795.111 0.000 0.000 795.111 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.480 0.000 0.000 -100.480 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154268E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154268E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3891448E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3891448E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312632E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312632E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105160E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105160E-01 :DEN : DENSITY INTEGRALS = -7306.522853 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51873 0.20504 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28742 -0.51873 -0.76869 v5,v5c,v5x -0.51979 0.20504 -0.72484 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14893 0.74861 -0.59968 v5,v5c,v5x 0.14893 0.74861 -0.59968 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4911151 -3.4911151 -3.4847248 -3.4847248 -3.4814888 :EIG00006: -3.4800761 -2.5413232 -2.5385780 -2.1099450 -2.1097813 :EIG00011: -2.1089804 -2.1089799 -2.1086171 -2.1086171 -2.1085387 :EIG00016: -2.1085387 -2.1071500 -2.1071362 -1.3819394 -1.3255539 :EIG00021: -1.1456932 -1.1456932 -1.1416994 -1.1413817 -1.1413817 :EIG00026: -1.1166216 -0.4273468 -0.3423793 -0.0392967 -0.0392967 :EIG00031: -0.0337671 0.0033192 0.0698894 0.0698894 0.1103626 :EIG00036: 0.1567024 0.1956621 0.1956621 0.2381534 0.2827457 :EIG00041: 0.2827457 0.3502206 0.3761730 0.3984098 0.4222606 :EIG00046: 0.4222606 0.4444295 0.4999063 0.6153023 0.6153023 :EIG00051: 0.6699327 0.6776613 0.7192579 0.7198563 0.7794352 :EIG00056: 0.7976720 0.8168645 0.8668882 0.8668882 0.8748861 :EIG00061: 0.8779288 0.8779288 0.9236212 0.9292116 1.0158865 :EIG00066: 1.0246063 1.0246063 1.1679231 1.2417299 1.2549802 :EIG00071: 1.2549802 1.2789855 1.4460367 1.4484218 1.4513028 :EIG00076: 1.4513028 1.4624739 1.4624739 1.5029202 1.5633125 :EIG00081: 1.6046081 1.6795158 1.7254702 1.7284464 1.7284464 :EIG00086: 1.7946067 1.8117930 1.8117930 1.8269459 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181062 0.227101 2.00000000 :BAN00039: 39 0.206298 0.284232 2.00000000 :BAN00040: 40 0.227471 0.285029 2.00000000 :BAN00041: 41 0.262308 0.316827 2.00000000 :BAN00042: 42 0.284403 0.352773 2.00000000 :BAN00043: 43 0.288304 0.387833 2.00000000 :BAN00044: 44 0.290978 0.398417 2.00000000 :BAN00045: 45 0.347482 0.422746 1.91126818 :BAN00046: 46 0.347482 0.422746 1.87368432 :BAN00047: 47 0.377392 0.508881 0.11830745 :BAN00048: 48 0.377591 0.523231 0.09674004 :BAN00049: 49 0.469135 0.615302 0.00000000 :BAN00050: 50 0.469135 0.615302 0.00000000 :BAN00051: 51 0.659000 0.741102 0.00000000 :BAN00052: 52 0.676000 0.760219 0.00000000 :BAN00053: 53 0.716561 0.785649 0.00000000 Energy to separate low and high energystates: -0.11216 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89894 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49443 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.061358 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4423 6.1904 0.0280 2.1279 4.3144 0.0000 1.3086 1.2584 1.1950 2.4284 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0904 -0.3910 6.0631 -3.4463 0.0732 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1664 0.3792 0.1996 6.1172 0.3305 0.0219 0.2470 :VZZ001: EFG INSIDE SPHERE 1 = 1.098869 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788042 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.590810.0138 0.0104 0.5470 1.0437 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0838 -0.3476 0.0107 -0.5224 9.9573 -2.1086 0.0003 -2.3617 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0871 0.1773 1.5800 0.2036 0.0565 0.3123 0.0101 0.3284 :VZZ002: EFG INSIDE SPHERE 2 = -4.397364 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892758 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1837 0.0098 1.9025 3.8054 0.0000 0.0234 0.0320 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5350 5.6114 -1.1424 0.0056 -0.9328 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0799 0.1781 0.1358 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.027972 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346683 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3601 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1521 0.0117 -1.2817 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1424 5.3196 0.0074 0.0096 0.1439 0.0019 0.1042 :VZZ004: EFG INSIDE SPHERE 4 = 1.326301 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.922119432 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.325229324 = 26.1799481439 sum_i Sigma_oo(i)*n(i)/2= 81.9572259083 *n/2= 81.9422908731 :EORB -0.678695589 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385272043 Ry :2S 001: 2S -59.310736475 Ry :2PP001: 2P* -51.012832934 Ry :2P 001: 2P -50.095419875 Ry :3S 001: 3S -5.979110543 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 619.675 0.000 0.000 -619.675 :1S 002: 1S -860.211976126 Ry :2S 002: 2S -108.345147930 Ry :2PP002: 2P* -96.701596955 Ry :2P 002: 2P -94.014326264 Ry :3S 002: 3S -13.102563873 Ry :3PP002: 3P* -9.191541001 Ry :3P 002: 3P -8.822504758 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.408 0.000 0.000 97.408 :1S 003: 1S -289.310672777 Ry :2S 003: 2S -29.514714088 Ry :2PP003: 2P* -23.843359879 Ry :2P 003: 2P -23.572324227 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777273571 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.976326 0.000000 14883.112650 14889.088976 :RTO002: 2 39.004503 0.000000 34991.542778 35030.547281 :RTO003: 3 61.133335 0.000000 6037.072179 6098.205514 :RTO004: 4 23.386753 0.000000 439.213016 462.599769 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8222477 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0604245 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7871821 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8927576 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466829 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8279686 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0584073 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879471 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929129 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467485 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014717 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007205 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001197 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000517 :DIS : CHARGE DISTANCE ( 0.0014717 for atom 1 spin 1) 0.0005909 :BIG check (qbig,qrms,qtot) 0.491D-03 0.581D-03 0.591D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95669 DISTAN 0.0001888 :CHARG: CLM CHARGE TOTAL 4.31734 DISTAN 0.0004179 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.412D+01 :INFO : Number of Memory Steps 8 Skipping 296 :INFO : Reduction 1.0001 Expected 0.0124 Next 0.0124 All 1.0004 :INFO : Bounds 0.526D-01 0.200D+00 0.803D+01 0.526D-01 :DIRM : MEMORY 8/8 RESCALE 4.115 RED 1.000 PRED 0.012 NEXT 0.012 :INFO : DMIXM and Projections 0.526D-01 0.124D-01 :DIRP : |BROYD|= 0.355D-05 |PRATT|= 0.151D-03 ANGLE= 125.9 DEGREES :DIRB : |BROYD|= 0.912D-05 |PRATT|= 0.934D-03 ANGLE= 104.4 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8279689 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0584069 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879474 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929129 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467484 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.907462 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.436 0.000 0.000 175.436 partial forces :FOR003: 3.ATOM 3.072 0.000 0.000 -3.072 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.436 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.072 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.436000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.072000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE780:780. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39241E+00 :EFG001: EFG = 0.92166 *10**21 V / m**2 V20 TOT/SRF= 0.79819 -0.02342 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.46083 0.00000 0.00000 -0.46083 0.00000 0.00000 0.00000 -0.46083 0.00000 0.00000 -0.46083 0.00000 0.00000 0.00000 0.92166 0.00000 0.00000 0.92166 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17755E+00 :EFG002: EFG = -4.42033 *10**21 V / m**2 V20 TOT/SRF= -3.82812 -0.01399 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21017 0.00000 0.00000 2.21017 0.00000 0.00000 0.00000 2.21017 0.00000 0.00000 2.21017 0.00000 0.00000 0.00000 -4.42033 0.00000 0.00000 -4.42033 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10541E+00 :EFG003: EFG = -0.04072 *10**21 V / m**2 V20 TOT/SRF= -0.03526 -0.01070 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02036 0.00000 0.00000 0.02036 0.00000 0.00000 0.00000 0.02036 0.00000 0.00000 0.02036 0.00000 0.00000 0.00000 -0.04072 0.00000 0.00000 -0.04072 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51442E+00 :EFG004: EFG = 1.30559 *10**21 V / m**2 V20 TOT/SRF= 1.13067 -0.01523 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65279 0.00000 0.00000 -0.65279 0.00000 0.00000 0.00000 -0.65279 0.00000 0.00000 -0.65279 0.00000 0.00000 0.00000 1.30559 0.00000 0.00000 1.30559 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 795.116 0.000 0.000 795.116 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.481 0.000 0.000 -100.481 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154250E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154250E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3891439E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3891439E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312633E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312633E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105161E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105161E-01 :DEN : DENSITY INTEGRALS = -7306.522869 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51873 0.20504 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28742 -0.51873 -0.76869 v5,v5c,v5x -0.51979 0.20504 -0.72484 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14893 0.74861 -0.59968 v5,v5c,v5x 0.14893 0.74861 -0.59968 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4911153 -3.4911153 -3.4847250 -3.4847250 -3.4814888 :EIG00006: -3.4800761 -2.5413231 -2.5385779 -2.1099448 -2.1097811 :EIG00011: -2.1089802 -2.1089797 -2.1086169 -2.1086169 -2.1085385 :EIG00016: -2.1085385 -2.1071498 -2.1071360 -1.3819393 -1.3255539 :EIG00021: -1.1456931 -1.1456931 -1.1416993 -1.1413816 -1.1413816 :EIG00026: -1.1166214 -0.4273469 -0.3423793 -0.0392966 -0.0392966 :EIG00031: -0.0337670 0.0033193 0.0698895 0.0698895 0.1103625 :EIG00036: 0.1567022 0.1956619 0.1956619 0.2381531 0.2827456 :EIG00041: 0.2827456 0.3502206 0.3761730 0.3984095 0.4222605 :EIG00046: 0.4222605 0.4444293 0.4999063 0.6153023 0.6153023 :EIG00051: 0.6699327 0.6776614 0.7192578 0.7198564 0.7794353 :EIG00056: 0.7976721 0.8168647 0.8668883 0.8668883 0.8748862 :EIG00061: 0.8779289 0.8779289 0.9236212 0.9292116 1.0158866 :EIG00066: 1.0246063 1.0246063 1.1679231 1.2417299 1.2549802 :EIG00071: 1.2549802 1.2789856 1.4460366 1.4484217 1.4513028 :EIG00076: 1.4513028 1.4624739 1.4624739 1.5029202 1.5633124 :EIG00081: 1.6046081 1.6795159 1.7254702 1.7284464 1.7284464 :EIG00086: 1.7946068 1.8117930 1.8117930 1.8269459 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181062 0.227101 2.00000000 :BAN00039: 39 0.206298 0.284232 2.00000000 :BAN00040: 40 0.227471 0.285029 2.00000000 :BAN00041: 41 0.262308 0.316827 2.00000000 :BAN00042: 42 0.284402 0.352773 2.00000000 :BAN00043: 43 0.288304 0.387833 2.00000000 :BAN00044: 44 0.290978 0.398417 2.00000000 :BAN00045: 45 0.347482 0.422746 1.91126398 :BAN00046: 46 0.347482 0.422746 1.87367837 :BAN00047: 47 0.377392 0.508881 0.11830187 :BAN00048: 48 0.377591 0.523231 0.09673669 :BAN00049: 49 0.469135 0.615302 0.00000000 :BAN00050: 50 0.469135 0.615302 0.00000000 :BAN00051: 51 0.659000 0.741102 0.00000000 :BAN00052: 52 0.676000 0.760219 0.00000000 :BAN00053: 53 0.716561 0.785649 0.00000000 Energy to separate low and high energystates: -0.11216 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89894 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49443 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.061360 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4423 6.1904 0.0280 2.1279 4.3144 0.0000 1.3086 1.2584 1.1950 2.4284 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0904 -0.3910 6.0631 -3.4463 0.0732 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1664 0.3792 0.1996 6.1172 0.3305 0.0219 0.2470 :VZZ001: EFG INSIDE SPHERE 1 = 1.098918 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788041 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.590810.0138 0.0104 0.5470 1.0437 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0838 -0.3476 0.0107 -0.5224 9.9573 -2.1086 0.0003 -2.3617 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0871 0.1773 1.5800 0.2036 0.0565 0.3123 0.0101 0.3284 :VZZ002: EFG INSIDE SPHERE 2 = -4.397351 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892758 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1837 0.0098 1.9025 3.8054 0.0000 0.0234 0.0320 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5350 5.6114 -1.1424 0.0056 -0.9328 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0799 0.1781 0.1358 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.027969 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346683 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3601 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1521 0.0117 -1.2817 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1424 5.3196 0.0074 0.0096 0.1439 0.0019 0.1042 :VZZ004: EFG INSIDE SPHERE 4 = 1.326302 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.922117271 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.325229324 = 26.1799481439 sum_i Sigma_oo(i)*n(i)/2= 81.9572259083 *n/2= 81.9422908731 :EORB -0.678695589 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385272038 Ry :2S 001: 2S -59.310736437 Ry :2PP001: 2P* -51.012832897 Ry :2P 001: 2P -50.095419838 Ry :3S 001: 3S -5.979110692 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 619.677 0.000 0.000 -619.677 :1S 002: 1S -860.211975675 Ry :2S 002: 2S -108.345147563 Ry :2PP002: 2P* -96.701596573 Ry :2P 002: 2P -94.014325884 Ry :3S 002: 3S -13.102563663 Ry :3PP002: 3P* -9.191540791 Ry :3P 002: 3P -8.822504551 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.409 0.000 0.000 97.409 :1S 003: 1S -289.310672759 Ry :2S 003: 2S -29.514714005 Ry :2PP003: 2P* -23.843359803 Ry :2P 003: 2P -23.572324150 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777273489 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.976328 0.000000 14883.112646 14889.088973 :RTO002: 2 39.004501 0.000000 34991.542775 35030.547277 :RTO003: 3 61.133334 0.000000 6037.072179 6098.205513 :RTO004: 4 23.386753 0.000000 439.213016 462.599769 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8222460 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0604262 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7871816 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8927573 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466828 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8279689 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0584069 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879474 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929129 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467484 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014729 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007213 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001199 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000516 :DIS : CHARGE DISTANCE ( 0.0014729 for atom 1 spin 1) 0.0005914 :BIG check (qbig,qrms,qtot) 0.491D-03 0.582D-03 0.591D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95669 DISTAN 0.0001890 :CHARG: CLM CHARGE TOTAL 4.31734 DISTAN 0.0004182 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.421D+01 :INFO : Number of Memory Steps 8 Skipping 297 :INFO : Reduction 1.0010 Expected 0.0124 Next 0.0124 All 1.0007 :INFO : Bounds 0.526D-01 0.200D+00 0.803D+01 0.526D-01 :DIRM : MEMORY 8/8 RESCALE 4.208 RED 1.001 PRED 0.012 NEXT 0.012 :INFO : DMIXM and Projections 0.526D-01 0.124D-01 :DIRP : |BROYD|= 0.270D-04 |PRATT|= 0.154D-03 ANGLE= 43.5 DEGREES :DIRB : |BROYD|= 0.808D-04 |PRATT|= 0.935D-03 ANGLE= 67.4 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8279672 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0584107 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879442 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929131 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467485 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.907463 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.439 0.000 0.000 175.439 partial forces :FOR003: 3.ATOM 3.072 0.000 0.000 -3.072 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.439 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.072 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.439000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.072000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE781:781. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39241E+00 :EFG001: EFG = 0.92190 *10**21 V / m**2 V20 TOT/SRF= 0.79839 -0.02341 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.46095 0.00000 0.00000 -0.46095 0.00000 0.00000 0.00000 -0.46095 0.00000 0.00000 -0.46095 0.00000 0.00000 0.00000 0.92190 0.00000 0.00000 0.92190 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17755E+00 :EFG002: EFG = -4.42057 *10**21 V / m**2 V20 TOT/SRF= -3.82833 -0.01399 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21029 0.00000 0.00000 2.21029 0.00000 0.00000 0.00000 2.21029 0.00000 0.00000 2.21029 0.00000 0.00000 0.00000 -4.42057 0.00000 0.00000 -4.42057 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10541E+00 :EFG003: EFG = -0.04073 *10**21 V / m**2 V20 TOT/SRF= -0.03528 -0.01070 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02037 0.00000 0.00000 0.02037 0.00000 0.00000 0.00000 0.02037 0.00000 0.00000 0.02037 0.00000 0.00000 0.00000 -0.04073 0.00000 0.00000 -0.04073 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51442E+00 :EFG004: EFG = 1.30559 *10**21 V / m**2 V20 TOT/SRF= 1.13067 -0.01523 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65279 0.00000 0.00000 -0.65279 0.00000 0.00000 0.00000 -0.65279 0.00000 0.00000 -0.65279 0.00000 0.00000 0.00000 1.30559 0.00000 0.00000 1.30559 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 795.063 0.000 0.000 795.063 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.470 0.000 0.000 -100.470 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154345E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154345E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3891515E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3891515E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312628E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312628E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105158E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105158E-01 :DEN : DENSITY INTEGRALS = -7306.522768 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51872 0.20504 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28741 -0.51872 -0.76869 v5,v5c,v5x -0.51980 0.20504 -0.72484 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14893 0.74861 -0.59968 v5,v5c,v5x 0.14893 0.74861 -0.59968 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4911120 -3.4911120 -3.4847217 -3.4847217 -3.4814874 :EIG00006: -3.4800748 -2.5413243 -2.5385791 -2.1099465 -2.1097828 :EIG00011: -2.1089819 -2.1089814 -2.1086185 -2.1086185 -2.1085401 :EIG00016: -2.1085401 -2.1071514 -2.1071376 -1.3819416 -1.3255563 :EIG00021: -1.1456943 -1.1456943 -1.1417005 -1.1413828 -1.1413828 :EIG00026: -1.1166227 -0.4273459 -0.3423792 -0.0392988 -0.0392988 :EIG00031: -0.0337689 0.0033170 0.0698872 0.0698872 0.1103637 :EIG00036: 0.1567046 0.1956637 0.1956637 0.2381569 0.2827471 :EIG00041: 0.2827471 0.3502221 0.3761738 0.3984133 0.4222624 :EIG00046: 0.4222624 0.4444330 0.4999063 0.6153025 0.6153025 :EIG00051: 0.6699328 0.6776606 0.7192593 0.7198554 0.7794339 :EIG00056: 0.7976711 0.8168633 0.8668878 0.8668878 0.8748852 :EIG00061: 0.8779280 0.8779280 0.9236204 0.9292125 1.0158862 :EIG00066: 1.0246066 1.0246066 1.1679234 1.2417299 1.2549802 :EIG00071: 1.2549802 1.2789844 1.4460375 1.4484222 1.4513037 :EIG00076: 1.4513037 1.4624732 1.4624732 1.5029199 1.5633131 :EIG00081: 1.6046079 1.6795151 1.7254709 1.7284465 1.7284465 :EIG00086: 1.7946052 1.8117931 1.8117931 1.8269464 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181064 0.227102 2.00000000 :BAN00039: 39 0.206300 0.284233 2.00000000 :BAN00040: 40 0.227473 0.285029 2.00000000 :BAN00041: 41 0.262311 0.316830 2.00000000 :BAN00042: 42 0.284405 0.352775 2.00000000 :BAN00043: 43 0.288306 0.387834 2.00000000 :BAN00044: 44 0.290979 0.398421 2.00000000 :BAN00045: 45 0.347484 0.422748 1.91126926 :BAN00046: 46 0.347484 0.422748 1.87368111 :BAN00047: 47 0.377394 0.508881 0.11830913 :BAN00048: 48 0.377593 0.523232 0.09674050 :BAN00049: 49 0.469138 0.615303 0.00000000 :BAN00050: 50 0.469138 0.615303 0.00000000 :BAN00051: 51 0.658999 0.741102 0.00000000 :BAN00052: 52 0.675999 0.760219 0.00000000 :BAN00053: 53 0.716562 0.785649 0.00000000 Energy to separate low and high energystates: -0.11216 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89894 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49443 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.061340 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4423 6.1904 0.0280 2.1279 4.3144 0.0000 1.3086 1.2584 1.1950 2.4284 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0904 -0.3910 6.0631 -3.4463 0.0732 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1664 0.3792 0.1996 6.1172 0.3305 0.0219 0.2470 :VZZ001: EFG INSIDE SPHERE 1 = 1.098396 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788049 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.590810.0138 0.0104 0.5470 1.0437 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0838 -0.3476 0.0107 -0.5224 9.9573 -2.1087 0.0003 -2.3617 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0871 0.1773 1.5800 0.2036 0.0565 0.3123 0.0101 0.3284 :VZZ002: EFG INSIDE SPHERE 2 = -4.397457 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892759 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1837 0.0098 1.9025 3.8054 0.0000 0.0234 0.0320 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5350 5.6114 -1.1424 0.0056 -0.9328 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0799 0.1781 0.1358 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.027981 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346685 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3601 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1521 0.0117 -1.2817 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1424 5.3196 0.0074 0.0096 0.1440 0.0019 0.1042 :VZZ004: EFG INSIDE SPHERE 4 = 1.326276 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.922124381 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.325229324 = 26.1799481439 sum_i Sigma_oo(i)*n(i)/2= 81.9572259083 *n/2= 81.9422908731 :EORB -0.678695589 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385271435 Ry :2S 001: 2S -59.310735676 Ry :2PP001: 2P* -51.012832188 Ry :2P 001: 2P -50.095419123 Ry :3S 001: 3S -5.979108099 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 619.651 0.000 0.000 -619.651 :1S 002: 1S -860.211978973 Ry :2S 002: 2S -108.345150300 Ry :2PP002: 2P* -96.701599407 Ry :2P 002: 2P -94.014328705 Ry :3S 002: 3S -13.102565386 Ry :3PP002: 3P* -9.191542507 Ry :3P 002: 3P -8.822506249 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.402 0.000 0.000 97.402 :1S 003: 1S -289.310673096 Ry :2S 003: 2S -29.514714820 Ry :2PP003: 2P* -23.843360567 Ry :2P 003: 2P -23.572324918 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777276978 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.976305 0.000000 14883.112623 14889.088927 :RTO002: 2 39.004521 0.000000 34991.542743 35030.547264 :RTO003: 3 61.133337 0.000000 6037.072177 6098.205514 :RTO004: 4 23.386758 0.000000 439.213018 462.599776 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8222647 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0604061 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7871889 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8927590 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466846 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8279672 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0584107 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879442 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929131 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467485 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014575 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007118 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001187 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000500 :DIS : CHARGE DISTANCE ( 0.0014575 for atom 1 spin 1) 0.0005845 :BIG check (qbig,qrms,qtot) 0.486D-03 0.575D-03 0.584D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95669 DISTAN 0.0001863 :CHARG: CLM CHARGE TOTAL 4.31734 DISTAN 0.0004144 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.431D+01 :INFO : Number of Memory Steps 8 Skipping 298 :INFO : Reduction 0.9883 Expected 0.0124 Next 0.0127 All 0.9907 :INFO : Bounds 0.531D-01 0.200D+00 0.788D+01 0.531D-01 :DIRM : MEMORY 8/8 RESCALE 4.306 RED 0.988 PRED 0.012 NEXT 0.013 :INFO : DMIXM and Projections 0.531D-01 0.127D-01 :DIRP : |BROYD|= 0.114D-04 |PRATT|= 0.157D-03 ANGLE= 131.9 DEGREES :DIRB : |BROYD|= 0.323D-04 |PRATT|= 0.936D-03 ANGLE= 107.3 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8279669 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0584091 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879458 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929130 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467486 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.907458 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.412 0.000 0.000 175.412 partial forces :FOR003: 3.ATOM 3.068 0.000 0.000 -3.068 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.412 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.068 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.412000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.068000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE782:782. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39241E+00 :EFG001: EFG = 0.92176 *10**21 V / m**2 V20 TOT/SRF= 0.79827 -0.02341 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.46088 0.00000 0.00000 -0.46088 0.00000 0.00000 0.00000 -0.46088 0.00000 0.00000 -0.46088 0.00000 0.00000 0.00000 0.92176 0.00000 0.00000 0.92176 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17755E+00 :EFG002: EFG = -4.42043 *10**21 V / m**2 V20 TOT/SRF= -3.82821 -0.01399 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21022 0.00000 0.00000 2.21022 0.00000 0.00000 0.00000 2.21022 0.00000 0.00000 2.21022 0.00000 0.00000 0.00000 -4.42043 0.00000 0.00000 -4.42043 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10541E+00 :EFG003: EFG = -0.04073 *10**21 V / m**2 V20 TOT/SRF= -0.03527 -0.01070 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02037 0.00000 0.00000 0.02037 0.00000 0.00000 0.00000 0.02037 0.00000 0.00000 0.02037 0.00000 0.00000 0.00000 -0.04073 0.00000 0.00000 -0.04073 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51442E+00 :EFG004: EFG = 1.30559 *10**21 V / m**2 V20 TOT/SRF= 1.13067 -0.01523 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65279 0.00000 0.00000 -0.65279 0.00000 0.00000 0.00000 -0.65279 0.00000 0.00000 -0.65279 0.00000 0.00000 0.00000 1.30559 0.00000 0.00000 1.30559 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 795.097 0.000 0.000 795.097 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.477 0.000 0.000 -100.477 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154323E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154323E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3891507E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3891507E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312627E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312627E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105159E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105159E-01 :DEN : DENSITY INTEGRALS = -7306.522831 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51873 0.20504 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28742 -0.51873 -0.76869 v5,v5c,v5x -0.51979 0.20504 -0.72484 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14893 0.74861 -0.59968 v5,v5c,v5x 0.14893 0.74861 -0.59968 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4911136 -3.4911136 -3.4847233 -3.4847233 -3.4814882 :EIG00006: -3.4800756 -2.5413237 -2.5385785 -2.1099456 -2.1097819 :EIG00011: -2.1089810 -2.1089805 -2.1086176 -2.1086176 -2.1085392 :EIG00016: -2.1085392 -2.1071506 -2.1071368 -1.3819402 -1.3255547 :EIG00021: -1.1456937 -1.1456937 -1.1416999 -1.1413822 -1.1413822 :EIG00026: -1.1166220 -0.4273465 -0.3423793 -0.0392974 -0.0392974 :EIG00031: -0.0337677 0.0033184 0.0698886 0.0698886 0.1103630 :EIG00036: 0.1567034 0.1956627 0.1956627 0.2381550 0.2827463 :EIG00041: 0.2827463 0.3502212 0.3761733 0.3984114 0.4222613 :EIG00046: 0.4222613 0.4444311 0.4999063 0.6153023 0.6153023 :EIG00051: 0.6699327 0.6776610 0.7192586 0.7198559 0.7794346 :EIG00056: 0.7976716 0.8168640 0.8668880 0.8668880 0.8748857 :EIG00061: 0.8779285 0.8779285 0.9236209 0.9292120 1.0158863 :EIG00066: 1.0246064 1.0246064 1.1679233 1.2417299 1.2549802 :EIG00071: 1.2549802 1.2789850 1.4460370 1.4484218 1.4513032 :EIG00076: 1.4513032 1.4624736 1.4624736 1.5029200 1.5633127 :EIG00081: 1.6046080 1.6795155 1.7254705 1.7284464 1.7284464 :EIG00086: 1.7946062 1.8117930 1.8117930 1.8269461 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181063 0.227101 2.00000000 :BAN00039: 39 0.206299 0.284233 2.00000000 :BAN00040: 40 0.227472 0.285029 2.00000000 :BAN00041: 41 0.262309 0.316828 2.00000000 :BAN00042: 42 0.284404 0.352774 2.00000000 :BAN00043: 43 0.288305 0.387834 2.00000000 :BAN00044: 44 0.290978 0.398419 2.00000000 :BAN00045: 45 0.347483 0.422747 1.91126881 :BAN00046: 46 0.347483 0.422747 1.87368289 :BAN00047: 47 0.377393 0.508881 0.11830818 :BAN00048: 48 0.377592 0.523231 0.09674012 :BAN00049: 49 0.469136 0.615302 0.00000000 :BAN00050: 50 0.469136 0.615302 0.00000000 :BAN00051: 51 0.659000 0.741102 0.00000000 :BAN00052: 52 0.676000 0.760219 0.00000000 :BAN00053: 53 0.716561 0.785649 0.00000000 Energy to separate low and high energystates: -0.11216 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89894 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49443 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.061350 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4423 6.1904 0.0280 2.1279 4.3144 0.0000 1.3086 1.2584 1.1950 2.4284 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0904 -0.3910 6.0631 -3.4463 0.0732 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1664 0.3792 0.1996 6.1172 0.3305 0.0219 0.2470 :VZZ001: EFG INSIDE SPHERE 1 = 1.098613 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788045 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.590810.0138 0.0104 0.5470 1.0437 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0838 -0.3476 0.0107 -0.5224 9.9573 -2.1086 0.0003 -2.3617 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0871 0.1773 1.5800 0.2036 0.0565 0.3123 0.0101 0.3284 :VZZ002: EFG INSIDE SPHERE 2 = -4.397401 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892758 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1837 0.0098 1.9025 3.8054 0.0000 0.0234 0.0320 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5350 5.6114 -1.1424 0.0056 -0.9328 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0799 0.1781 0.1358 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.027974 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346683 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3601 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1521 0.0117 -1.2817 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1424 5.3196 0.0074 0.0096 0.1440 0.0019 0.1042 :VZZ004: EFG INSIDE SPHERE 4 = 1.326292 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.922117591 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.325229324 = 26.1799481439 sum_i Sigma_oo(i)*n(i)/2= 81.9572259083 *n/2= 81.9422908731 :EORB -0.678695589 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385271336 Ry :2S 001: 2S -59.310735827 Ry :2PP001: 2P* -51.012832287 Ry :2P 001: 2P -50.095419228 Ry :3S 001: 3S -5.979109416 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 619.669 0.000 0.000 -619.669 :1S 002: 1S -860.211977270 Ry :2S 002: 2S -108.345148854 Ry :2PP002: 2P* -96.701597916 Ry :2P 002: 2P -94.014327220 Ry :3S 002: 3S -13.102564469 Ry :3PP002: 3P* -9.191541596 Ry :3P 002: 3P -8.822505348 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.406 0.000 0.000 97.406 :1S 003: 1S -289.310672945 Ry :2S 003: 2S -29.514714401 Ry :2PP003: 2P* -23.843360176 Ry :2P 003: 2P -23.572324525 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777274718 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.976317 0.000000 14883.112655 14889.088972 :RTO002: 2 39.004510 0.000000 34991.542759 35030.547269 :RTO003: 3 61.133336 0.000000 6037.072179 6098.205515 :RTO004: 4 23.386755 0.000000 439.213016 462.599771 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8222562 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0604160 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7871852 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8927582 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466834 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8279669 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0584091 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879458 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929130 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467486 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014648 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007165 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001193 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000512 :DIS : CHARGE DISTANCE ( 0.0014648 for atom 1 spin 1) 0.0005880 :BIG check (qbig,qrms,qtot) 0.488D-03 0.578D-03 0.588D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95669 DISTAN 0.0001875 :CHARG: CLM CHARGE TOTAL 4.31734 DISTAN 0.0004161 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.442D+01 :INFO : Number of Memory Steps 8 Skipping 299 :INFO : Reduction 1.0053 Expected 0.0127 Next 0.0108 All 1.0041 :INFO : Bounds 0.529D-01 0.200D+00 0.927D+01 0.529D-01 :DIRM : MEMORY 8/8 RESCALE 4.416 RED 1.005 PRED 0.013 NEXT 0.011 :INFO : DMIXM and Projections 0.529D-01 0.108D-01 :DIRP : |BROYD|= 0.447D-04 |PRATT|= 0.161D-03 ANGLE= 34.5 DEGREES :DIRB : |BROYD|= 0.197D-03 |PRATT|= 0.936D-03 ANGLE= 55.4 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8279624 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0584158 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879411 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929130 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467489 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.907460 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.428 0.000 0.000 175.428 partial forces :FOR003: 3.ATOM 3.071 0.000 0.000 -3.071 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.428 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.071 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.428000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.071000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE783:783. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39241E+00 :EFG001: EFG = 0.92360 *10**21 V / m**2 V20 TOT/SRF= 0.79986 -0.02340 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.46180 0.00000 0.00000 -0.46180 0.00000 0.00000 0.00000 -0.46180 0.00000 0.00000 -0.46180 0.00000 0.00000 0.00000 0.92360 0.00000 0.00000 0.92360 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17755E+00 :EFG002: EFG = -4.42032 *10**21 V / m**2 V20 TOT/SRF= -3.82811 -0.01399 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21016 0.00000 0.00000 2.21016 0.00000 0.00000 0.00000 2.21016 0.00000 0.00000 2.21016 0.00000 0.00000 0.00000 -4.42032 0.00000 0.00000 -4.42032 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10541E+00 :EFG003: EFG = -0.04076 *10**21 V / m**2 V20 TOT/SRF= -0.03530 -0.01070 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02038 0.00000 0.00000 0.02038 0.00000 0.00000 0.00000 0.02038 0.00000 0.00000 0.02038 0.00000 0.00000 0.00000 -0.04076 0.00000 0.00000 -0.04076 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51442E+00 :EFG004: EFG = 1.30558 *10**21 V / m**2 V20 TOT/SRF= 1.13066 -0.01523 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65279 0.00000 0.00000 -0.65279 0.00000 0.00000 0.00000 -0.65279 0.00000 0.00000 -0.65279 0.00000 0.00000 0.00000 1.30558 0.00000 0.00000 1.30558 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 795.043 0.000 0.000 795.043 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.481 0.000 0.000 -100.481 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154416E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154416E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3891711E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3891711E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312617E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312617E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105154E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105154E-01 :DEN : DENSITY INTEGRALS = -7306.522807 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51871 0.20504 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28741 -0.51871 -0.76869 v5,v5c,v5x -0.51980 0.20504 -0.72484 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14893 0.74861 -0.59969 v5,v5c,v5x 0.14893 0.74861 -0.59969 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4911060 -3.4911060 -3.4847157 -3.4847157 -3.4814885 :EIG00006: -3.4800758 -2.5413257 -2.5385804 -2.1099471 -2.1097834 :EIG00011: -2.1089824 -2.1089819 -2.1086189 -2.1086189 -2.1085406 :EIG00016: -2.1085406 -2.1071519 -2.1071381 -1.3819426 -1.3255572 :EIG00021: -1.1456957 -1.1456957 -1.1417017 -1.1413842 -1.1413842 :EIG00026: -1.1166240 -0.4273452 -0.3423794 -0.0392999 -0.0392999 :EIG00031: -0.0337696 0.0033160 0.0698862 0.0698862 0.1103646 :EIG00036: 0.1567082 0.1956649 0.1956649 0.2381630 0.2827482 :EIG00041: 0.2827482 0.3502224 0.3761738 0.3984201 0.4222639 :EIG00046: 0.4222639 0.4444395 0.4999066 0.6153025 0.6153025 :EIG00051: 0.6699328 0.6776596 0.7192616 0.7198541 0.7794325 :EIG00056: 0.7976701 0.8168619 0.8668873 0.8668873 0.8748843 :EIG00061: 0.8779270 0.8779270 0.9236198 0.9292129 1.0158852 :EIG00066: 1.0246071 1.0246071 1.1679242 1.2417301 1.2549803 :EIG00071: 1.2549803 1.2789835 1.4460383 1.4484221 1.4513044 :EIG00076: 1.4513044 1.4624727 1.4624727 1.5029196 1.5633136 :EIG00081: 1.6046079 1.6795142 1.7254714 1.7284463 1.7284463 :EIG00086: 1.7946044 1.8117933 1.8117933 1.8269460 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181065 0.227103 2.00000000 :BAN00039: 39 0.206301 0.284235 2.00000000 :BAN00040: 40 0.227475 0.285030 2.00000000 :BAN00041: 41 0.262317 0.316834 2.00000000 :BAN00042: 42 0.284409 0.352776 2.00000000 :BAN00043: 43 0.288309 0.387834 2.00000000 :BAN00044: 44 0.290980 0.398427 2.00000000 :BAN00045: 45 0.347486 0.422749 1.91127397 :BAN00046: 46 0.347486 0.422749 1.87367609 :BAN00047: 47 0.377396 0.508883 0.11831185 :BAN00048: 48 0.377595 0.523233 0.09673809 :BAN00049: 49 0.469141 0.615303 0.00000000 :BAN00050: 50 0.469141 0.615303 0.00000000 :BAN00051: 51 0.658998 0.741102 0.00000000 :BAN00052: 52 0.675998 0.760219 0.00000000 :BAN00053: 53 0.716562 0.785649 0.00000000 Energy to separate low and high energystates: -0.11216 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89894 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49444 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.061315 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4423 6.1904 0.0280 2.1279 4.3144 0.0000 1.3086 1.2583 1.1950 2.4284 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0904 -0.3910 6.0631 -3.4463 0.0732 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1664 0.3792 0.1996 6.1172 0.3305 0.0219 0.2470 :VZZ001: EFG INSIDE SPHERE 1 = 1.096339 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788057 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.590810.0138 0.0104 0.5470 1.0437 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0838 -0.3476 0.0107 -0.5224 9.9573 -2.1087 0.0003 -2.3617 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0871 0.1773 1.5800 0.2036 0.0565 0.3123 0.0101 0.3284 :VZZ002: EFG INSIDE SPHERE 2 = -4.397559 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892761 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1837 0.0098 1.9025 3.8054 0.0000 0.0234 0.0320 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5350 5.6114 -1.1424 0.0056 -0.9328 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0799 0.1781 0.1358 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.027985 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346685 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3601 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1521 0.0117 -1.2817 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1424 5.3196 0.0074 0.0096 0.1440 0.0019 0.1042 :VZZ004: EFG INSIDE SPHERE 4 = 1.326262 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.922074680 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.325229324 = 26.1799481439 sum_i Sigma_oo(i)*n(i)/2= 81.9572259083 *n/2= 81.9422908731 :EORB -0.678695589 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385272065 Ry :2S 001: 2S -59.310734366 Ry :2PP001: 2P* -51.012831139 Ry :2P 001: 2P -50.095418051 Ry :3S 001: 3S -5.979104483 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 619.638 0.000 0.000 -619.638 :1S 002: 1S -860.211978133 Ry :2S 002: 2S -108.345149754 Ry :2PP002: 2P* -96.701598795 Ry :2P 002: 2P -94.014328102 Ry :3S 002: 3S -13.102565855 Ry :3PP002: 3P* -9.191542984 Ry :3P 002: 3P -8.822506744 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.408 0.000 0.000 97.408 :1S 003: 1S -289.310675222 Ry :2S 003: 2S -29.514716527 Ry :2PP003: 2P* -23.843362319 Ry :2P 003: 2P -23.572326667 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777277952 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.976284 0.000000 14883.112678 14889.088962 :RTO002: 2 39.004537 0.000000 34991.542834 35030.547371 :RTO003: 3 61.133346 0.000000 6037.072169 6098.205515 :RTO004: 4 23.386759 0.000000 439.213017 462.599776 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8222911 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0603816 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7871977 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8927610 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466852 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8279624 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0584158 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879411 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929130 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467489 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014358 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007001 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001172 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000497 :DIS : CHARGE DISTANCE ( 0.0014358 for atom 1 spin 1) 0.0005757 :BIG check (qbig,qrms,qtot) 0.479D-03 0.567D-03 0.576D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95668 DISTAN 0.0001827 :CHARG: CLM CHARGE TOTAL 4.31734 DISTAN 0.0004070 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.502D+01 :INFO : Number of Memory Steps 8 Skipping 300 :INFO : Reduction 0.9762 Expected 0.0108 Next 0.0733 All 0.9781 :INFO : Bounds 0.541D-01 0.200D+00 0.136D+01 0.541D-01 :DIRM : MEMORY 8/8 RESCALE 5.024 RED 0.976 PRED 0.011 NEXT 0.073 :INFO : DMIXM and Projections 0.541D-01 0.733D-01 :DIRP : |BROYD|= 0.178D-02 |PRATT|= 0.183D-03 ANGLE= 32.9 DEGREES :DIRB : |BROYD|= 0.710D-02 |PRATT|= 0.940D-03 ANGLE= 53.5 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8277576 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0586965 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877709 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929096 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467442 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.907452 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.405 0.000 0.000 175.405 partial forces :FOR003: 3.ATOM 3.073 0.000 0.000 -3.073 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.405 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.073 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.405000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.073000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE784:784. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39263E+00 :EFG001: EFG = 0.98256 *10**21 V / m**2 V20 TOT/SRF= 0.85092 -0.02288 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49128 0.00000 0.00000 -0.49128 0.00000 0.00000 0.00000 -0.49128 0.00000 0.00000 -0.49128 0.00000 0.00000 0.00000 0.98256 0.00000 0.00000 0.98256 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17756E+00 :EFG002: EFG = -4.40751 *10**21 V / m**2 V20 TOT/SRF= -3.81702 -0.01408 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20376 0.00000 0.00000 2.20376 0.00000 0.00000 0.00000 2.20376 0.00000 0.00000 2.20376 0.00000 0.00000 0.00000 -4.40751 0.00000 0.00000 -4.40751 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10532E+00 :EFG003: EFG = -0.04182 *10**21 V / m**2 V20 TOT/SRF= -0.03622 -0.01075 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02091 0.00000 0.00000 0.02091 0.00000 0.00000 0.00000 0.02091 0.00000 0.00000 0.02091 0.00000 0.00000 0.00000 -0.04182 0.00000 0.00000 -0.04182 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51430E+00 :EFG004: EFG = 1.30534 *10**21 V / m**2 V20 TOT/SRF= 1.13046 -0.01524 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65267 0.00000 0.00000 -0.65267 0.00000 0.00000 0.00000 -0.65267 0.00000 0.00000 -0.65267 0.00000 0.00000 0.00000 1.30534 0.00000 0.00000 1.30534 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 792.319 0.000 0.000 792.319 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.301 0.000 0.000 -100.301 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4155635E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4155635E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3899633E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3899633E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312227E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312227E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104988E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104988E-01 :DEN : DENSITY INTEGRALS = -7306.525131 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51823 0.20492 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28697 -0.51823 -0.76874 v5,v5c,v5x -0.51991 0.20492 -0.72483 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14893 0.74864 -0.59971 v5,v5c,v5x 0.14893 0.74864 -0.59971 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4907610 -3.4907610 -3.4843702 -3.4843702 -3.4813996 :EIG00006: -3.4799870 -2.5414231 -2.5386776 -2.1099832 -2.1098195 :EIG00011: -2.1090176 -2.1090172 -2.1086540 -2.1086540 -2.1085757 :EIG00016: -2.1085757 -2.1071882 -2.1071744 -1.3820782 -1.3256986 :EIG00021: -1.1457950 -1.1457950 -1.1417928 -1.1414835 -1.1414835 :EIG00026: -1.1167198 -0.4272731 -0.3423619 -0.0394356 -0.0394356 :EIG00031: -0.0338769 0.0031802 0.0697466 0.0697466 0.1104492 :EIG00036: 0.1569175 0.1957982 0.1957982 0.2385112 0.2828618 :EIG00041: 0.2828618 0.3503385 0.3762464 0.3987960 0.4224143 :EIG00046: 0.4224143 0.4448071 0.4999208 0.6153437 0.6153437 :EIG00051: 0.6699420 0.6776112 0.7194019 0.7197876 0.7793320 :EIG00056: 0.7975990 0.8167631 0.8668502 0.8668502 0.8748195 :EIG00061: 0.8778588 0.8778588 0.9235692 0.9292736 1.0158515 :EIG00066: 1.0246396 1.0246396 1.1679616 1.2417485 1.2549859 :EIG00071: 1.2549859 1.2789050 1.4461150 1.4484492 1.4513690 :EIG00076: 1.4513690 1.4624337 1.4624337 1.5029085 1.5633609 :EIG00081: 1.6045983 1.6794692 1.7255111 1.7284456 1.7284456 :EIG00086: 1.7945051 1.8118087 1.8118087 1.8269581 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181170 0.227173 2.00000000 :BAN00039: 39 0.206426 0.284365 2.00000000 :BAN00040: 40 0.227655 0.285102 2.00000000 :BAN00041: 41 0.262509 0.317119 2.00000000 :BAN00042: 42 0.284645 0.352916 2.00000000 :BAN00043: 43 0.288499 0.387896 2.00000000 :BAN00044: 44 0.291073 0.398803 2.00000000 :BAN00045: 45 0.347662 0.422900 1.91144764 :BAN00046: 46 0.347662 0.422900 1.87339151 :BAN00047: 47 0.377590 0.508977 0.11844891 :BAN00048: 48 0.377789 0.523339 0.09672138 :BAN00049: 49 0.469376 0.615344 0.00000000 :BAN00050: 50 0.469376 0.615344 0.00000000 :BAN00051: 51 0.658924 0.741101 0.00000000 :BAN00052: 52 0.675947 0.760186 0.00000000 :BAN00053: 53 0.716596 0.785624 0.00000000 Energy to separate low and high energystates: -0.11229 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89914 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49465 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059621 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4423 6.1888 0.0280 2.1280 4.3143 0.0000 1.3088 1.2571 1.1944 2.4285 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4461 0.0731 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1666 0.3792 0.1997 6.1156 0.3307 0.0219 0.2471 :VZZ001: EFG INSIDE SPHERE 1 = 1.024079 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788611 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591310.0138 0.0104 0.5472 1.0441 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0840 -0.3476 0.0107 -0.5228 9.9573 -2.1087 0.0003 -2.3618 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1774 1.5806 0.2037 0.0565 0.3126 0.0101 0.3286 :VZZ002: EFG INSIDE SPHERE 2 = -4.405665 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892904 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0359 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1425 0.0056 -0.9327 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0963 0.0965 0.0799 0.1782 0.1359 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.028558 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346791 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3414 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1426 5.3197 0.0073 0.0096 0.1441 0.0019 0.1043 :VZZ004: EFG INSIDE SPHERE 4 = 1.324428 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.919191981 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.325229324 = 26.1799481439 sum_i Sigma_oo(i)*n(i)/2= 81.9572259083 *n/2= 81.9422908731 :EORB -0.678695589 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385186299 Ry :2S 001: 2S -59.310575545 Ry :2PP001: 2P* -51.012682492 Ry :2P 001: 2P -50.095268479 Ry :3S 001: 3S -5.978845685 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.102 0.000 0.000 -618.102 :1S 002: 1S -860.212005852 Ry :2S 002: 2S -108.345176220 Ry :2PP002: 2P* -96.701625032 Ry :2P 002: 2P -94.014354370 Ry :3S 002: 3S -13.102602873 Ry :3PP002: 3P* -9.191579984 Ry :3P 002: 3P -8.822543905 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.312 0.000 0.000 97.312 :1S 003: 1S -289.310789077 Ry :2S 003: 2S -29.514821310 Ry :2PP003: 2P* -23.843468100 Ry :2P 003: 2P -23.572432389 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777456548 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.974874 0.000000 14883.115158 14889.090032 :RTO002: 2 39.005290 0.000000 34991.545969 35030.551259 :RTO003: 3 61.133828 0.000000 6037.071918 6098.205746 :RTO004: 4 23.387020 0.000000 439.213046 462.600067 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8240763 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0586872 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877510 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929038 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467907 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8277576 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0586965 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877709 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929096 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467442 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000436 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000420 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000329 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000613 :DIS : CHARGE DISTANCE ( 0.0000613 for atom 4 spin 1) 0.0000450 :BIG check (qbig,qrms,qtot) 0.204D-04 0.326D-04 0.450D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95656 DISTAN 0.0000352 :CHARG: CLM CHARGE TOTAL 4.31734 DISTAN 0.0000222 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.444D+01 :INFO : Number of Memory Steps 8 Skipping 301 :INFO : Reduction 0.1415 Expected 0.0733 Next 0.9989 All 0.0632 :INFO : Bounds 0.108D+00 0.200D+00 0.100D+00 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 4.445 RED 0.142 PRED 0.073 NEXT 0.999 :INFO : DMIXM and Projections 0.100D+00 0.999D+00 :DIRP : |BROYD|= 0.581D-04 |PRATT|= 0.577D-04 ANGLE= 2.1 DEGREES :DIRB : |BROYD|= 0.110D-03 |PRATT|= 0.110D-03 ANGLE= 4.9 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8277555 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0586956 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877688 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929090 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467489 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.907072 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.217 0.000 0.000 174.217 partial forces :FOR003: 3.ATOM 2.989 0.000 0.000 -2.989 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.217 partial forces :FCA003: 3.ATOM 0.000 0.000 -2.989 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.217000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -2.989000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE785:785. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39263E+00 :EFG001: EFG = 0.98244 *10**21 V / m**2 V20 TOT/SRF= 0.85082 -0.02288 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49122 0.00000 0.00000 -0.49122 0.00000 0.00000 0.00000 -0.49122 0.00000 0.00000 -0.49122 0.00000 0.00000 0.00000 0.98244 0.00000 0.00000 0.98244 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17755E+00 :EFG002: EFG = -4.40810 *10**21 V / m**2 V20 TOT/SRF= -3.81752 -0.01408 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20405 0.00000 0.00000 2.20405 0.00000 0.00000 0.00000 2.20405 0.00000 0.00000 2.20405 0.00000 0.00000 0.00000 -4.40810 0.00000 0.00000 -4.40810 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10532E+00 :EFG003: EFG = -0.04185 *10**21 V / m**2 V20 TOT/SRF= -0.03624 -0.01075 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02093 0.00000 0.00000 0.02093 0.00000 0.00000 0.00000 0.02093 0.00000 0.00000 0.02093 0.00000 0.00000 0.00000 -0.04185 0.00000 0.00000 -0.04185 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51431E+00 :EFG004: EFG = 1.30528 *10**21 V / m**2 V20 TOT/SRF= 1.13040 -0.01524 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65264 0.00000 0.00000 -0.65264 0.00000 0.00000 0.00000 -0.65264 0.00000 0.00000 -0.65264 0.00000 0.00000 0.00000 1.30528 0.00000 0.00000 1.30528 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 792.429 0.000 0.000 792.429 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.349 0.000 0.000 -100.349 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4155478E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4155478E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3899441E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3899441E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312255E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312255E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104986E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104986E-01 :DEN : DENSITY INTEGRALS = -7306.524993 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51823 0.20493 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28698 -0.51823 -0.76874 v5,v5c,v5x -0.51990 0.20493 -0.72483 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14893 0.74864 -0.59971 v5,v5c,v5x 0.14893 0.74864 -0.59971 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4907625 -3.4907625 -3.4843717 -3.4843717 -3.4814011 :EIG00006: -3.4799885 -2.5414204 -2.5386749 -2.1099899 -2.1098262 :EIG00011: -2.1090243 -2.1090238 -2.1086603 -2.1086603 -2.1085820 :EIG00016: -2.1085820 -2.1071944 -2.1071806 -1.3820681 -1.3256874 :EIG00021: -1.1457922 -1.1457922 -1.1417902 -1.1414808 -1.1414808 :EIG00026: -1.1167163 -0.4272767 -0.3423651 -0.0394255 -0.0394255 :EIG00031: -0.0338685 0.0031902 0.0697575 0.0697575 0.1104476 :EIG00036: 0.1569164 0.1957956 0.1957956 0.2385091 0.2828587 :EIG00041: 0.2828587 0.3503364 0.3762451 0.3987943 0.4224122 :EIG00046: 0.4224122 0.4448055 0.4999210 0.6153418 0.6153418 :EIG00051: 0.6699411 0.6776119 0.7194002 0.7197883 0.7793347 :EIG00056: 0.7976008 0.8167654 0.8668518 0.8668518 0.8748210 :EIG00061: 0.8778605 0.8778605 0.9235716 0.9292725 1.0158513 :EIG00066: 1.0246393 1.0246393 1.1679621 1.2417475 1.2549860 :EIG00071: 1.2549860 1.2789077 1.4461125 1.4484465 1.4513682 :EIG00076: 1.4513682 1.4624354 1.4624354 1.5029084 1.5633600 :EIG00081: 1.6045996 1.6794695 1.7255099 1.7284451 1.7284451 :EIG00086: 1.7945100 1.8118083 1.8118083 1.8269563 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181167 0.227171 2.00000000 :BAN00039: 39 0.206424 0.284364 2.00000000 :BAN00040: 40 0.227652 0.285101 2.00000000 :BAN00041: 41 0.262506 0.317117 2.00000000 :BAN00042: 42 0.284642 0.352914 2.00000000 :BAN00043: 43 0.288497 0.387895 2.00000000 :BAN00044: 44 0.291071 0.398802 2.00000000 :BAN00045: 45 0.347661 0.422897 1.91144609 :BAN00046: 46 0.347661 0.422897 1.87338897 :BAN00047: 47 0.377588 0.508976 0.11844595 :BAN00048: 48 0.377787 0.523337 0.09671899 :BAN00049: 49 0.469374 0.615342 0.00000000 :BAN00050: 50 0.469374 0.615342 0.00000000 :BAN00051: 51 0.658924 0.741101 0.00000000 :BAN00052: 52 0.675947 0.760187 0.00000000 :BAN00053: 53 0.716594 0.785625 0.00000000 Energy to separate low and high energystates: -0.11228 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89914 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49492 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.058827 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4424 6.1879 0.0280 2.1280 4.3144 0.0000 1.3085 1.2537 1.1936 2.4322 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4461 0.0731 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1665 0.3793 0.1996 6.1148 0.3308 0.0219 0.2471 :VZZ001: EFG INSIDE SPHERE 1 = 0.861397 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788992 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591710.0138 0.0104 0.5474 1.0442 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0840 -0.3476 0.0107 -0.5228 9.9573 -2.1087 0.0003 -2.3618 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1774 1.5810 0.2036 0.0565 0.3126 0.0101 0.3287 :VZZ002: EFG INSIDE SPHERE 2 = -4.422130 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892917 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1425 0.0056 -0.9327 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0799 0.1782 0.1358 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.029774 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346810 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3414 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1424 5.3197 0.0073 0.0096 0.1441 0.0019 0.1042 :VZZ004: EFG INSIDE SPHERE 4 = 1.323257 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.918310783 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3128034271 = 26.1779517704 sum_i Sigma_oo(i)*n(i)/2= 81.9446272821 *n/2= 81.9669884049 :EORB -0.684152632858 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385184658 Ry :2S 001: 2S -59.310575428 Ry :2PP001: 2P* -51.012682181 Ry :2P 001: 2P -50.095268186 Ry :3S 001: 3S -5.978847070 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.159 0.000 0.000 -618.159 :1S 002: 1S -860.212016700 Ry :2S 002: 2S -108.345185829 Ry :2PP002: 2P* -96.701634877 Ry :2P 002: 2P -94.014364184 Ry :3S 002: 3S -13.102609524 Ry :3PP002: 3P* -9.191586604 Ry :3P 002: 3P -8.822550469 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.337 0.000 0.000 97.337 :1S 003: 1S -289.310783647 Ry :2S 003: 2S -29.514817302 Ry :2PP003: 2P* -23.843463935 Ry :2P 003: 2P -23.572428234 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777437603 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.974807 0.000000 14883.115095 14889.089902 :RTO002: 2 39.004982 0.000000 34991.545731 35030.550713 :RTO003: 3 61.133928 0.000000 6037.071936 6098.205864 :RTO004: 4 23.387025 0.000000 439.213038 462.600063 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8248368 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0578935 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7881325 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929170 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3468096 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8277555 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0586956 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877688 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929090 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467489 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006060 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003457 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000256 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000643 :DIS : CHARGE DISTANCE ( 0.0006060 for atom 1 spin 1) 0.0002604 :BIG check (qbig,qrms,qtot) 0.202D-03 0.248D-03 0.260D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95658 DISTAN 0.0001565 :CHARG: CLM CHARGE TOTAL 4.31734 DISTAN 0.0003142 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.442D+01 :INFO : Number of Memory Steps 8 Skipping 302 :INFO : Reduction 10.4941 Expected 0.9989 Next 0.0810 All 12.2762 :INFO : Bounds 0.501D-01 0.200D+00 0.123D+01 0.501D-01 :DIRM : MEMORY 8/8 RESCALE 4.425 RED 10.494 PRED 0.999 NEXT 0.081 :INFO : DMIXM and Projections 0.501D-01 0.810D-01 :DIRP : |BROYD|= 0.297D-04 |PRATT|= 0.128D-03 ANGLE= 75.5 DEGREES :DIRB : |BROYD|= 0.903D-04 |PRATT|= 0.672D-03 ANGLE= 52.0 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8277580 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0586937 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877714 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929093 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467466 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.911646 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.270 0.000 0.000 174.270 partial forces :FOR003: 3.ATOM 3.012 0.000 0.000 -3.012 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.270 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.012 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.270000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.012000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE786:786. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39262E+00 :EFG001: EFG = 0.98182 *10**21 V / m**2 V20 TOT/SRF= 0.85028 -0.02288 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49091 0.00000 0.00000 -0.49091 0.00000 0.00000 0.00000 -0.49091 0.00000 0.00000 -0.49091 0.00000 0.00000 0.00000 0.98182 0.00000 0.00000 0.98182 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17755E+00 :EFG002: EFG = -4.40794 *10**21 V / m**2 V20 TOT/SRF= -3.81739 -0.01408 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20397 0.00000 0.00000 2.20397 0.00000 0.00000 0.00000 2.20397 0.00000 0.00000 2.20397 0.00000 0.00000 0.00000 -4.40794 0.00000 0.00000 -4.40794 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10532E+00 :EFG003: EFG = -0.04183 *10**21 V / m**2 V20 TOT/SRF= -0.03622 -0.01075 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02091 0.00000 0.00000 0.02091 0.00000 0.00000 0.00000 0.02091 0.00000 0.00000 0.02091 0.00000 0.00000 0.00000 -0.04183 0.00000 0.00000 -0.04183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51430E+00 :EFG004: EFG = 1.30531 *10**21 V / m**2 V20 TOT/SRF= 1.13043 -0.01524 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65266 0.00000 0.00000 -0.65266 0.00000 0.00000 0.00000 -0.65266 0.00000 0.00000 -0.65266 0.00000 0.00000 0.00000 1.30531 0.00000 0.00000 1.30531 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 792.396 0.000 0.000 792.396 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.326 0.000 0.000 -100.326 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4155546E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4155546E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3899460E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3899460E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312244E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312244E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104989E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104989E-01 :DEN : DENSITY INTEGRALS = -7306.525063 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51824 0.20493 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28698 -0.51824 -0.76874 v5,v5c,v5x -0.51990 0.20493 -0.72483 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14893 0.74864 -0.59971 v5,v5c,v5x 0.14893 0.74864 -0.59971 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4907647 -3.4907647 -3.4843739 -3.4843739 -3.4814004 :EIG00006: -3.4799878 -2.5414210 -2.5386755 -2.1099862 -2.1098225 :EIG00011: -2.1090206 -2.1090201 -2.1086568 -2.1086568 -2.1085785 :EIG00016: -2.1085785 -2.1071909 -2.1071771 -1.3820720 -1.3256917 :EIG00021: -1.1457928 -1.1457928 -1.1417908 -1.1414813 -1.1414813 :EIG00026: -1.1167173 -0.4272755 -0.3423636 -0.0394293 -0.0394293 :EIG00031: -0.0338718 0.0031864 0.0697533 0.0697533 0.1104478 :EIG00036: 0.1569151 0.1957960 0.1957960 0.2385071 0.2828594 :EIG00041: 0.2828594 0.3503369 0.3762455 0.3987919 0.4224122 :EIG00046: 0.4224122 0.4448031 0.4999208 0.6153426 0.6153426 :EIG00051: 0.6699415 0.6776121 0.7193998 0.7197886 0.7793341 :EIG00056: 0.7976005 0.8167650 0.8668513 0.8668513 0.8748208 :EIG00061: 0.8778602 0.8778602 0.9235709 0.9292726 1.0158518 :EIG00066: 1.0246392 1.0246392 1.1679615 1.2417478 1.2549859 :EIG00071: 1.2549859 1.2789070 1.4461132 1.4484477 1.4513680 :EIG00076: 1.4513680 1.4624349 1.4624349 1.5029086 1.5633601 :EIG00081: 1.6045990 1.6794698 1.7255101 1.7284454 1.7284454 :EIG00086: 1.7945083 1.8118084 1.8118084 1.8269571 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181167 0.227171 2.00000000 :BAN00039: 39 0.206424 0.284363 2.00000000 :BAN00040: 40 0.227652 0.285101 2.00000000 :BAN00041: 41 0.262506 0.317116 2.00000000 :BAN00042: 42 0.284642 0.352914 2.00000000 :BAN00043: 43 0.288497 0.387896 2.00000000 :BAN00044: 44 0.291071 0.398799 2.00000000 :BAN00045: 45 0.347660 0.422897 1.91144404 :BAN00046: 46 0.347660 0.422897 1.87339117 :BAN00047: 47 0.377588 0.508976 0.11844474 :BAN00048: 48 0.377787 0.523337 0.09672005 :BAN00049: 49 0.469373 0.615343 0.00000000 :BAN00050: 50 0.469373 0.615343 0.00000000 :BAN00051: 51 0.658924 0.741101 0.00000000 :BAN00052: 52 0.675947 0.760187 0.00000000 :BAN00053: 53 0.716595 0.785625 0.00000000 Energy to separate low and high energystates: -0.11229 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89914 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49492 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.058840 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4424 6.1879 0.0280 2.1280 4.3144 0.0000 1.3085 1.2537 1.1936 2.4322 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4461 0.0731 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1665 0.3793 0.1996 6.1148 0.3308 0.0219 0.2471 :VZZ001: EFG INSIDE SPHERE 1 = 0.862247 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788984 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591710.0138 0.0104 0.5474 1.0442 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0840 -0.3476 0.0107 -0.5228 9.9573 -2.1087 0.0003 -2.3618 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1774 1.5810 0.2036 0.0565 0.3126 0.0101 0.3287 :VZZ002: EFG INSIDE SPHERE 2 = -4.422132 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892916 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1425 0.0056 -0.9327 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0799 0.1782 0.1358 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.029769 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346814 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3414 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1424 5.3197 0.0073 0.0096 0.1441 0.0019 0.1042 :VZZ004: EFG INSIDE SPHERE 4 = 1.323219 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.918326958 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3128034271 = 26.1779517704 sum_i Sigma_oo(i)*n(i)/2= 81.9446272821 *n/2= 81.9669884049 :EORB -0.684152632858 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385185429 Ry :2S 001: 2S -59.310576236 Ry :2PP001: 2P* -51.012682973 Ry :2P 001: 2P -50.095268979 Ry :3S 001: 3S -5.978848312 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.143 0.000 0.000 -618.143 :1S 002: 1S -860.212011100 Ry :2S 002: 2S -108.345180829 Ry :2PP002: 2P* -96.701629767 Ry :2P 002: 2P -94.014359088 Ry :3S 002: 3S -13.102605836 Ry :3PP002: 3P* -9.191582932 Ry :3P 002: 3P -8.822546822 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.325 0.000 0.000 97.325 :1S 003: 1S -289.310785410 Ry :2S 003: 2S -29.514818457 Ry :2PP003: 2P* -23.843465157 Ry :2P 003: 2P -23.572429452 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777445401 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.974817 0.000000 14883.115102 14889.089919 :RTO002: 2 39.004932 0.000000 34991.545814 35030.550746 :RTO003: 3 61.133928 0.000000 6037.071930 6098.205858 :RTO004: 4 23.387041 0.000000 439.213042 462.600083 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8248215 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0579057 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7881247 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929159 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3468138 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8277580 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0586937 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877714 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929093 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467466 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005948 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003369 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000272 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000724 :DIS : CHARGE DISTANCE ( 0.0005948 for atom 1 spin 1) 0.0002578 :BIG check (qbig,qrms,qtot) 0.198D-03 0.243D-03 0.258D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95657 DISTAN 0.0001551 :CHARG: CLM CHARGE TOTAL 4.31734 DISTAN 0.0003110 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.440D+01 :INFO : Number of Memory Steps 8 Skipping 303 :INFO : Reduction 0.9906 Expected 0.0810 Next 0.0423 All 0.9897 :INFO : Bounds 0.506D-01 0.200D+00 0.236D+01 0.506D-01 :DIRM : MEMORY 8/8 RESCALE 4.404 RED 0.991 PRED 0.081 NEXT 0.042 :INFO : DMIXM and Projections 0.506D-01 0.423D-01 :DIRP : |BROYD|= 0.217D-03 |PRATT|= 0.127D-03 ANGLE= 88.2 DEGREES :DIRB : |BROYD|= 0.468D-03 |PRATT|= 0.672D-03 ANGLE= 117.2 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8277488 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0586962 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877601 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929075 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467618 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.911649 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.253 0.000 0.000 174.253 partial forces :FOR003: 3.ATOM 3.001 0.000 0.000 -3.001 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.253 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.001 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.253000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.001000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE787:787. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39262E+00 :EFG001: EFG = 0.98401 *10**21 V / m**2 V20 TOT/SRF= 0.85218 -0.02285 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49201 0.00000 0.00000 -0.49201 0.00000 0.00000 0.00000 -0.49201 0.00000 0.00000 -0.49201 0.00000 0.00000 0.00000 0.98401 0.00000 0.00000 0.98401 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17754E+00 :EFG002: EFG = -4.40963 *10**21 V / m**2 V20 TOT/SRF= -3.81885 -0.01411 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20481 0.00000 0.00000 2.20481 0.00000 0.00000 0.00000 2.20481 0.00000 0.00000 2.20481 0.00000 0.00000 0.00000 -4.40963 0.00000 0.00000 -4.40963 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10533E+00 :EFG003: EFG = -0.04195 *10**21 V / m**2 V20 TOT/SRF= -0.03633 -0.01075 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02098 0.00000 0.00000 0.02098 0.00000 0.00000 0.00000 0.02098 0.00000 0.00000 0.02098 0.00000 0.00000 0.00000 -0.04195 0.00000 0.00000 -0.04195 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51432E+00 :EFG004: EFG = 1.30509 *10**21 V / m**2 V20 TOT/SRF= 1.13025 -0.01523 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65255 0.00000 0.00000 -0.65255 0.00000 0.00000 0.00000 -0.65255 0.00000 0.00000 -0.65255 0.00000 0.00000 0.00000 1.30509 0.00000 0.00000 1.30509 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 792.725 0.000 0.000 792.725 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.483 0.000 0.000 -100.483 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154972E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154972E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898964E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898964E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312342E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312342E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104978E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104978E-01 :DEN : DENSITY INTEGRALS = -7306.524598 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51823 0.20495 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28698 -0.51823 -0.76875 v5,v5c,v5x -0.51988 0.20495 -0.72483 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14893 0.74864 -0.59971 v5,v5c,v5x 0.14893 0.74864 -0.59971 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4907607 -3.4907607 -3.4843699 -3.4843699 -3.4814074 :EIG00006: -3.4799948 -2.5414134 -2.5386681 -2.1100097 -2.1098460 :EIG00011: -2.1090440 -2.1090436 -2.1086792 -2.1086792 -2.1086009 :EIG00016: -2.1086009 -2.1072129 -2.1071991 -1.3820410 -1.3256573 :EIG00021: -1.1457854 -1.1457854 -1.1417837 -1.1414740 -1.1414740 :EIG00026: -1.1167074 -0.4272859 -0.3423743 -0.0393988 -0.0393988 :EIG00031: -0.0338461 0.0032167 0.0697867 0.0697867 0.1104443 :EIG00036: 0.1569171 0.1957894 0.1957894 0.2385099 0.2828512 :EIG00041: 0.2828512 0.3503301 0.3762408 0.3987965 0.4224075 :EIG00046: 0.4224075 0.4448078 0.4999220 0.6153362 0.6153362 :EIG00051: 0.6699386 0.6776131 0.7193977 0.7197890 0.7793412 :EIG00056: 0.7976051 0.8167710 0.8668565 0.8668565 0.8748244 :EIG00061: 0.8778645 0.8778645 0.9235778 0.9292700 1.0158500 :EIG00066: 1.0246393 1.0246393 1.1679646 1.2417450 1.2549865 :EIG00071: 1.2549865 1.2789144 1.4461065 1.4484387 1.4513669 :EIG00076: 1.4513669 1.4624395 1.4624395 1.5029083 1.5633579 :EIG00081: 1.6046030 1.6794692 1.7255073 1.7284439 1.7284439 :EIG00086: 1.7945228 1.8118075 1.8118075 1.8269508 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181159 0.227164 2.00000000 :BAN00039: 39 0.206417 0.284360 2.00000000 :BAN00040: 40 0.227647 0.285099 2.00000000 :BAN00041: 41 0.262500 0.317116 2.00000000 :BAN00042: 42 0.284640 0.352908 2.00000000 :BAN00043: 43 0.288493 0.387892 2.00000000 :BAN00044: 44 0.291068 0.398804 2.00000000 :BAN00045: 45 0.347657 0.422893 1.91145240 :BAN00046: 46 0.347657 0.422893 1.87338537 :BAN00047: 47 0.377584 0.508973 0.11844856 :BAN00048: 48 0.377783 0.523335 0.09671366 :BAN00049: 49 0.469373 0.615336 0.00000000 :BAN00050: 50 0.469373 0.615336 0.00000000 :BAN00051: 51 0.658925 0.741100 0.00000000 :BAN00052: 52 0.675948 0.760188 0.00000000 :BAN00053: 53 0.716588 0.785629 0.00000000 Energy to separate low and high energystates: -0.11226 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89914 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49492 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.058809 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4424 6.1879 0.0280 2.1280 4.3144 0.0000 1.3086 1.2536 1.1935 2.4322 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4461 0.0731 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1665 0.3793 0.1996 6.1148 0.3308 0.0219 0.2471 :VZZ001: EFG INSIDE SPHERE 1 = 0.858881 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.789019 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591710.0138 0.0104 0.5474 1.0443 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0840 -0.3476 0.0107 -0.5228 9.9573 -2.1087 0.0003 -2.3618 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1774 1.5810 0.2036 0.0565 0.3126 0.0101 0.3287 :VZZ002: EFG INSIDE SPHERE 2 = -4.421805 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892919 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1425 0.0056 -0.9327 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0799 0.1782 0.1358 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.029792 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346782 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3414 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1424 5.3196 0.0073 0.0096 0.1441 0.0019 0.1042 :VZZ004: EFG INSIDE SPHERE 4 = 1.323542 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.918283008 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3128034271 = 26.1779517704 sum_i Sigma_oo(i)*n(i)/2= 81.9446272821 *n/2= 81.9669884049 :EORB -0.684152632858 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385180762 Ry :2S 001: 2S -59.310574510 Ry :2PP001: 2P* -51.012680915 Ry :2P 001: 2P -50.095266952 Ry :3S 001: 3S -5.978847769 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.310 0.000 0.000 -618.310 :1S 002: 1S -860.212048229 Ry :2S 002: 2S -108.345213829 Ry :2PP002: 2P* -96.701663542 Ry :2P 002: 2P -94.014392762 Ry :3S 002: 3S -13.102629328 Ry :3PP002: 3P* -9.191606322 Ry :3P 002: 3P -8.822570029 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.406 0.000 0.000 97.406 :1S 003: 1S -289.310768532 Ry :2S 003: 2S -29.514806451 Ry :2PP003: 2P* -23.843452613 Ry :2P 003: 2P -23.572416941 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777386496 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.974798 0.000000 14883.114937 14889.089735 :RTO002: 2 39.005241 0.000000 34991.545015 35030.550256 :RTO003: 3 61.133907 0.000000 6037.071991 6098.205898 :RTO004: 4 23.386919 0.000000 439.213016 462.599935 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8248705 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0578756 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7881596 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929186 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467819 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8277488 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0586962 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877601 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929075 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467618 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006266 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003740 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000156 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000171 :DIS : CHARGE DISTANCE ( 0.0006266 for atom 1 spin 1) 0.0002583 :BIG check (qbig,qrms,qtot) 0.209D-03 0.258D-03 0.258D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95666 DISTAN 0.0001589 :CHARG: CLM CHARGE TOTAL 4.31734 DISTAN 0.0003232 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.439D+01 :INFO : Number of Memory Steps 8 Skipping 304 :INFO : Reduction 1.0317 Expected 0.0423 Next 0.0345 All 1.0386 :INFO : Bounds 0.487D-01 0.200D+00 0.290D+01 0.487D-01 :DIRM : MEMORY 8/8 RESCALE 4.388 RED 1.032 PRED 0.042 NEXT 0.034 :INFO : DMIXM and Projections 0.487D-01 0.345D-01 :DIRP : |BROYD|= 0.516D-04 |PRATT|= 0.125D-03 ANGLE= 73.1 DEGREES :DIRB : |BROYD|= 0.805D-04 |PRATT|= 0.671D-03 ANGLE= 88.3 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8277510 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0586935 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877620 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929073 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467616 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.911644 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.415 0.000 0.000 174.415 partial forces :FOR003: 3.ATOM 3.077 0.000 0.000 -3.077 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.415 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.077 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.415000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.077000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE788:788. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39262E+00 :EFG001: EFG = 0.98388 *10**21 V / m**2 V20 TOT/SRF= 0.85206 -0.02285 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49194 0.00000 0.00000 -0.49194 0.00000 0.00000 0.00000 -0.49194 0.00000 0.00000 -0.49194 0.00000 0.00000 0.00000 0.98388 0.00000 0.00000 0.98388 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17754E+00 :EFG002: EFG = -4.41004 *10**21 V / m**2 V20 TOT/SRF= -3.81921 -0.01411 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20502 0.00000 0.00000 2.20502 0.00000 0.00000 0.00000 2.20502 0.00000 0.00000 2.20502 0.00000 0.00000 0.00000 -4.41004 0.00000 0.00000 -4.41004 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10533E+00 :EFG003: EFG = -0.04196 *10**21 V / m**2 V20 TOT/SRF= -0.03634 -0.01075 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02098 0.00000 0.00000 0.02098 0.00000 0.00000 0.00000 0.02098 0.00000 0.00000 0.02098 0.00000 0.00000 0.00000 -0.04196 0.00000 0.00000 -0.04196 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51432E+00 :EFG004: EFG = 1.30509 *10**21 V / m**2 V20 TOT/SRF= 1.13024 -0.01523 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65254 0.00000 0.00000 -0.65254 0.00000 0.00000 0.00000 -0.65254 0.00000 0.00000 -0.65254 0.00000 0.00000 0.00000 1.30509 0.00000 0.00000 1.30509 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 792.766 0.000 0.000 792.766 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.473 0.000 0.000 -100.473 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154834E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154834E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898763E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898763E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312371E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312371E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104980E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104980E-01 :DEN : DENSITY INTEGRALS = -7306.524724 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51823 0.20495 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28698 -0.51823 -0.76875 v5,v5c,v5x -0.51988 0.20495 -0.72483 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14893 0.74864 -0.59971 v5,v5c,v5x 0.14893 0.74864 -0.59971 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4907603 -3.4907603 -3.4843695 -3.4843695 -3.4814068 :EIG00006: -3.4799942 -2.5414127 -2.5386673 -2.1100095 -2.1098458 :EIG00011: -2.1090438 -2.1090433 -2.1086788 -2.1086788 -2.1086005 :EIG00016: -2.1086005 -2.1072124 -2.1071986 -1.3820403 -1.3256566 :EIG00021: -1.1457847 -1.1457847 -1.1417830 -1.1414733 -1.1414733 :EIG00026: -1.1167067 -0.4272859 -0.3423742 -0.0393981 -0.0393981 :EIG00031: -0.0338455 0.0032174 0.0697875 0.0697875 0.1104446 :EIG00036: 0.1569173 0.1957895 0.1957895 0.2385100 0.2828513 :EIG00041: 0.2828513 0.3503304 0.3762412 0.3987966 0.4224077 :EIG00046: 0.4224077 0.4448081 0.4999224 0.6153365 0.6153365 :EIG00051: 0.6699386 0.6776134 0.7193977 0.7197891 0.7793418 :EIG00056: 0.7976055 0.8167717 0.8668570 0.8668570 0.8748250 :EIG00061: 0.8778650 0.8778650 0.9235783 0.9292702 1.0158502 :EIG00066: 1.0246397 1.0246397 1.1679649 1.2417454 1.2549869 :EIG00071: 1.2549869 1.2789151 1.4461066 1.4484388 1.4513672 :EIG00076: 1.4513672 1.4624399 1.4624399 1.5029085 1.5633579 :EIG00081: 1.6046033 1.6794693 1.7255071 1.7284441 1.7284441 :EIG00086: 1.7945233 1.8118078 1.8118078 1.8269505 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181159 0.227164 2.00000000 :BAN00039: 39 0.206418 0.284361 2.00000000 :BAN00040: 40 0.227647 0.285099 2.00000000 :BAN00041: 41 0.262500 0.317117 2.00000000 :BAN00042: 42 0.284640 0.352908 2.00000000 :BAN00043: 43 0.288494 0.387892 2.00000000 :BAN00044: 44 0.291068 0.398804 2.00000000 :BAN00045: 45 0.347658 0.422893 1.91145228 :BAN00046: 46 0.347658 0.422893 1.87338530 :BAN00047: 47 0.377585 0.508974 0.11844864 :BAN00048: 48 0.377784 0.523335 0.09671378 :BAN00049: 49 0.469373 0.615337 0.00000000 :BAN00050: 50 0.469373 0.615337 0.00000000 :BAN00051: 51 0.658925 0.741100 0.00000000 :BAN00052: 52 0.675949 0.760188 0.00000000 :BAN00053: 53 0.716588 0.785629 0.00000000 Energy to separate low and high energystates: -0.11226 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89914 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49492 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.058809 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4424 6.1879 0.0280 2.1280 4.3144 0.0000 1.3086 1.2536 1.1935 2.4322 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4461 0.0731 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1665 0.3793 0.1996 6.1148 0.3308 0.0219 0.2471 :VZZ001: EFG INSIDE SPHERE 1 = 0.858954 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.789019 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591710.0138 0.0104 0.5474 1.0443 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0840 -0.3476 0.0107 -0.5228 9.9573 -2.1087 0.0003 -2.3618 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1774 1.5810 0.2036 0.0565 0.3126 0.0101 0.3287 :VZZ002: EFG INSIDE SPHERE 2 = -4.421750 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892919 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1425 0.0056 -0.9327 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0799 0.1782 0.1358 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.029799 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346782 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3414 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1424 5.3196 0.0073 0.0096 0.1441 0.0019 0.1042 :VZZ004: EFG INSIDE SPHERE 4 = 1.323549 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.918242918 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3128034271 = 26.1779517704 sum_i Sigma_oo(i)*n(i)/2= 81.9446272821 *n/2= 81.9669884049 :EORB -0.684152632858 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385177524 Ry :2S 001: 2S -59.310572695 Ry :2PP001: 2P* -51.012678917 Ry :2P 001: 2P -50.095264971 Ry :3S 001: 3S -5.978847297 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.331 0.000 0.000 -618.331 :1S 002: 1S -860.212048605 Ry :2S 002: 2S -108.345213989 Ry :2PP002: 2P* -96.701663750 Ry :2P 002: 2P -94.014392964 Ry :3S 002: 3S -13.102628976 Ry :3PP002: 3P* -9.191605969 Ry :3P 002: 3P -8.822569668 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.399 0.000 0.000 97.399 :1S 003: 1S -289.310766196 Ry :2S 003: 2S -29.514804942 Ry :2PP003: 2P* -23.843451013 Ry :2P 003: 2P -23.572415346 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777385538 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.974800 0.000000 14883.114874 14889.089675 :RTO002: 2 39.005240 0.000000 34991.544770 35030.550011 :RTO003: 3 61.133900 0.000000 6037.072010 6098.205910 :RTO004: 4 23.386918 0.000000 439.213017 462.599935 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8248722 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0578751 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7881598 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929184 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467815 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8277510 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0586935 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877620 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929073 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467616 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006268 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003725 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000135 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000165 :DIS : CHARGE DISTANCE ( 0.0006268 for atom 1 spin 1) 0.0002573 :BIG check (qbig,qrms,qtot) 0.209D-03 0.258D-03 0.257D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95668 DISTAN 0.0001580 :CHARG: CLM CHARGE TOTAL 4.31734 DISTAN 0.0003233 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.437D+01 :INFO : Number of Memory Steps 8 Skipping 305 :INFO : Reduction 0.9974 Expected 0.0345 Next 0.0172 All 1.0002 :INFO : Bounds 0.487D-01 0.200D+00 0.583D+01 0.487D-01 :DIRM : MEMORY 8/8 RESCALE 4.372 RED 0.997 PRED 0.034 NEXT 0.017 :INFO : DMIXM and Projections 0.487D-01 0.172D-01 :DIRP : |BROYD|= 0.204D-03 |PRATT|= 0.124D-03 ANGLE= 75.9 DEGREES :DIRB : |BROYD|= 0.316D-03 |PRATT|= 0.671D-03 ANGLE= 93.2 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8277614 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0586835 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877707 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929067 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467585 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.911645 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.435 0.000 0.000 174.435 partial forces :FOR003: 3.ATOM 3.074 0.000 0.000 -3.074 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.435 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.074 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.435000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.074000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE789:789. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39262E+00 :EFG001: EFG = 0.98373 *10**21 V / m**2 V20 TOT/SRF= 0.85193 -0.02284 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49186 0.00000 0.00000 -0.49186 0.00000 0.00000 0.00000 -0.49186 0.00000 0.00000 -0.49186 0.00000 0.00000 0.00000 0.98373 0.00000 0.00000 0.98373 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17754E+00 :EFG002: EFG = -4.41156 *10**21 V / m**2 V20 TOT/SRF= -3.82052 -0.01412 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20578 0.00000 0.00000 2.20578 0.00000 0.00000 0.00000 2.20578 0.00000 0.00000 2.20578 0.00000 0.00000 0.00000 -4.41156 0.00000 0.00000 -4.41156 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10532E+00 :EFG003: EFG = -0.04199 *10**21 V / m**2 V20 TOT/SRF= -0.03636 -0.01076 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02099 0.00000 0.00000 0.02099 0.00000 0.00000 0.00000 0.02099 0.00000 0.00000 0.02099 0.00000 0.00000 0.00000 -0.04199 0.00000 0.00000 -0.04199 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51432E+00 :EFG004: EFG = 1.30510 *10**21 V / m**2 V20 TOT/SRF= 1.13025 -0.01523 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65255 0.00000 0.00000 -0.65255 0.00000 0.00000 0.00000 -0.65255 0.00000 0.00000 -0.65255 0.00000 0.00000 0.00000 1.30510 0.00000 0.00000 1.30510 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 792.873 0.000 0.000 792.873 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.405 0.000 0.000 -100.405 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154297E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154297E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897995E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897995E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312483E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312483E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104987E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104987E-01 :DEN : DENSITY INTEGRALS = -7306.525349 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51823 0.20495 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28698 -0.51823 -0.76875 v5,v5c,v5x -0.51989 0.20495 -0.72483 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14893 0.74864 -0.59971 v5,v5c,v5x 0.14893 0.74864 -0.59971 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4907562 -3.4907562 -3.4843653 -3.4843653 -3.4814032 :EIG00006: -3.4799906 -2.5414114 -2.5386659 -2.1100050 -2.1098413 :EIG00011: -2.1090392 -2.1090388 -2.1086739 -2.1086739 -2.1085956 :EIG00016: -2.1085956 -2.1072073 -2.1071935 -1.3820433 -1.3256601 :EIG00021: -1.1457835 -1.1457835 -1.1417818 -1.1414721 -1.1414721 :EIG00026: -1.1167060 -0.4272834 -0.3423719 -0.0394011 -0.0394011 :EIG00031: -0.0338478 0.0032142 0.0697841 0.0697841 0.1104476 :EIG00036: 0.1569203 0.1957922 0.1957922 0.2385138 0.2828538 :EIG00041: 0.2828538 0.3503330 0.3762440 0.3988005 0.4224108 :EIG00046: 0.4224108 0.4448124 0.4999242 0.6153390 0.6153390 :EIG00051: 0.6699396 0.6776139 0.7193995 0.7197890 0.7793426 :EIG00056: 0.7976061 0.8167727 0.8668581 0.8668581 0.8748263 :EIG00061: 0.8778661 0.8778661 0.9235787 0.9292721 1.0158509 :EIG00066: 1.0246416 1.0246416 1.1679661 1.2417478 1.2549887 :EIG00071: 1.2549887 1.2789161 1.4461089 1.4484407 1.4513692 :EIG00076: 1.4513692 1.4624405 1.4624405 1.5029095 1.5633590 :EIG00081: 1.6046036 1.6794692 1.7255070 1.7284453 1.7284453 :EIG00086: 1.7945222 1.8118096 1.8118096 1.8269505 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181161 0.227166 2.00000000 :BAN00039: 39 0.206420 0.284364 2.00000000 :BAN00040: 40 0.227650 0.285102 2.00000000 :BAN00041: 41 0.262503 0.317120 2.00000000 :BAN00042: 42 0.284643 0.352911 2.00000000 :BAN00043: 43 0.288497 0.387895 2.00000000 :BAN00044: 44 0.291071 0.398808 2.00000000 :BAN00045: 45 0.347661 0.422896 1.91145254 :BAN00046: 46 0.347661 0.422896 1.87338293 :BAN00047: 47 0.377588 0.508976 0.11845021 :BAN00048: 48 0.377787 0.523338 0.09671431 :BAN00049: 49 0.469377 0.615339 0.00000000 :BAN00050: 50 0.469377 0.615339 0.00000000 :BAN00051: 51 0.658925 0.741101 0.00000000 :BAN00052: 52 0.675949 0.760189 0.00000000 :BAN00053: 53 0.716589 0.785630 0.00000000 Energy to separate low and high energystates: -0.11226 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89914 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49492 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.058796 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4424 6.1879 0.0280 2.1280 4.3144 0.0000 1.3086 1.2536 1.1935 2.4322 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4461 0.0731 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1665 0.3793 0.1996 6.1148 0.3308 0.0219 0.2471 :VZZ001: EFG INSIDE SPHERE 1 = 0.858798 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.789020 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591710.0138 0.0104 0.5474 1.0443 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0840 -0.3476 0.0107 -0.5228 9.9573 -2.1087 0.0003 -2.3618 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1774 1.5810 0.2036 0.0565 0.3126 0.0101 0.3287 :VZZ002: EFG INSIDE SPHERE 2 = -4.421607 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892919 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1425 0.0056 -0.9327 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0799 0.1782 0.1358 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.029832 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346786 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3414 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1424 5.3197 0.0073 0.0096 0.1441 0.0019 0.1042 :VZZ004: EFG INSIDE SPHERE 4 = 1.323521 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.918049942 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3128034271 = 26.1779517704 sum_i Sigma_oo(i)*n(i)/2= 81.9446272821 *n/2= 81.9669884049 :EORB -0.684152632858 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385164283 Ry :2S 001: 2S -59.310564511 Ry :2PP001: 2P* -51.012670101 Ry :2P 001: 2P -50.095256212 Ry :3S 001: 3S -5.978843177 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.385 0.000 0.000 -618.385 :1S 002: 1S -860.212044709 Ry :2S 002: 2S -108.345209757 Ry :2PP002: 2P* -96.701659609 Ry :2P 002: 2P -94.014388811 Ry :3S 002: 3S -13.102624052 Ry :3PP002: 3P* -9.191601054 Ry :3P 002: 3P -8.822564748 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.358 0.000 0.000 97.358 :1S 003: 1S -289.310759372 Ry :2S 003: 2S -29.514801035 Ry :2PP003: 2P* -23.843446783 Ry :2P 003: 2P -23.572411135 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777392431 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.974794 0.000000 14883.114650 14889.089445 :RTO002: 2 39.005197 0.000000 34991.543780 35030.548976 :RTO003: 3 61.133880 0.000000 6037.072085 6098.205965 :RTO004: 4 23.386933 0.000000 439.213025 462.599958 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8248882 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0578623 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7881601 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929185 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467859 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8277614 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0586835 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877707 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929067 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467585 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006354 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003659 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000099 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000222 :DIS : CHARGE DISTANCE ( 0.0006354 for atom 1 spin 1) 0.0002583 :BIG check (qbig,qrms,qtot) 0.212D-03 0.259D-03 0.258D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95677 DISTAN 0.0001557 :CHARG: CLM CHARGE TOTAL 4.31734 DISTAN 0.0003256 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.436D+01 :INFO : Number of Memory Steps 8 Skipping 306 :INFO : Reduction 0.9964 Expected 0.0172 Next 0.0125 All 1.0064 :INFO : Bounds 0.484D-01 0.200D+00 0.803D+01 0.484D-01 :DIRM : MEMORY 8/8 RESCALE 4.362 RED 0.996 PRED 0.017 NEXT 0.012 :INFO : DMIXM and Projections 0.484D-01 0.125D-01 :DIRP : |BROYD|= 0.442D-04 |PRATT|= 0.121D-03 ANGLE= 102.9 DEGREES :DIRB : |BROYD|= 0.104D-03 |PRATT|= 0.671D-03 ANGLE= 129.9 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8277633 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0586830 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877706 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929066 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467581 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.911642 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.488 0.000 0.000 174.488 partial forces :FOR003: 3.ATOM 3.047 0.000 0.000 -3.047 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.488 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.047 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.488000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.047000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE790:790. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39262E+00 :EFG001: EFG = 0.98456 *10**21 V / m**2 V20 TOT/SRF= 0.85265 -0.02284 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49228 0.00000 0.00000 -0.49228 0.00000 0.00000 0.00000 -0.49228 0.00000 0.00000 -0.49228 0.00000 0.00000 0.00000 0.98456 0.00000 0.00000 0.98456 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17754E+00 :EFG002: EFG = -4.41175 *10**21 V / m**2 V20 TOT/SRF= -3.82069 -0.01412 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20588 0.00000 0.00000 2.20588 0.00000 0.00000 0.00000 2.20588 0.00000 0.00000 2.20588 0.00000 0.00000 0.00000 -4.41175 0.00000 0.00000 -4.41175 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10532E+00 :EFG003: EFG = -0.04201 *10**21 V / m**2 V20 TOT/SRF= -0.03638 -0.01076 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02100 0.00000 0.00000 0.02100 0.00000 0.00000 0.00000 0.02100 0.00000 0.00000 0.02100 0.00000 0.00000 0.00000 -0.04201 0.00000 0.00000 -0.04201 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51432E+00 :EFG004: EFG = 1.30509 *10**21 V / m**2 V20 TOT/SRF= 1.13024 -0.01523 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65255 0.00000 0.00000 -0.65255 0.00000 0.00000 0.00000 -0.65255 0.00000 0.00000 -0.65255 0.00000 0.00000 0.00000 1.30509 0.00000 0.00000 1.30509 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 792.875 0.000 0.000 792.875 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.399 0.000 0.000 -100.399 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154194E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154194E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897909E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897909E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312504E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312504E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104987E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104987E-01 :DEN : DENSITY INTEGRALS = -7306.525356 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51822 0.20495 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28698 -0.51822 -0.76875 v5,v5c,v5x -0.51989 0.20495 -0.72483 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14893 0.74864 -0.59971 v5,v5c,v5x 0.14893 0.74864 -0.59971 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4907539 -3.4907539 -3.4843631 -3.4843631 -3.4814047 :EIG00006: -3.4799921 -2.5414116 -2.5386662 -2.1100050 -2.1098413 :EIG00011: -2.1090391 -2.1090387 -2.1086737 -2.1086737 -2.1085954 :EIG00016: -2.1085954 -2.1072070 -2.1071932 -1.3820442 -1.3256612 :EIG00021: -1.1457838 -1.1457838 -1.1417820 -1.1414724 -1.1414724 :EIG00026: -1.1167063 -0.4272827 -0.3423717 -0.0394021 -0.0394021 :EIG00031: -0.0338486 0.0032132 0.0697831 0.0697831 0.1104484 :EIG00036: 0.1569222 0.1957926 0.1957926 0.2385166 0.2828542 :EIG00041: 0.2828542 0.3503325 0.3762435 0.3988034 0.4224113 :EIG00046: 0.4224113 0.4448152 0.4999245 0.6153388 0.6153388 :EIG00051: 0.6699398 0.6776133 0.7194006 0.7197884 0.7793422 :EIG00056: 0.7976058 0.8167724 0.8668582 0.8668582 0.8748261 :EIG00061: 0.8778659 0.8778659 0.9235785 0.9292724 1.0158505 :EIG00066: 1.0246422 1.0246422 1.1679666 1.2417482 1.2549891 :EIG00071: 1.2549891 1.2789160 1.4461095 1.4484410 1.4513699 :EIG00076: 1.4513699 1.4624403 1.4624403 1.5029094 1.5633594 :EIG00081: 1.6046037 1.6794687 1.7255072 1.7284454 1.7284454 :EIG00086: 1.7945216 1.8118100 1.8118100 1.8269502 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181162 0.227166 2.00000000 :BAN00039: 39 0.206421 0.284364 2.00000000 :BAN00040: 40 0.227651 0.285102 2.00000000 :BAN00041: 41 0.262504 0.317122 2.00000000 :BAN00042: 42 0.284645 0.352911 2.00000000 :BAN00043: 43 0.288497 0.387895 2.00000000 :BAN00044: 44 0.291072 0.398811 2.00000000 :BAN00045: 45 0.347661 0.422897 1.91145469 :BAN00046: 46 0.347661 0.422897 1.87338081 :BAN00047: 47 0.377588 0.508977 0.11845213 :BAN00048: 48 0.377787 0.523338 0.09671238 :BAN00049: 49 0.469378 0.615339 0.00000000 :BAN00050: 50 0.469378 0.615339 0.00000000 :BAN00051: 51 0.658924 0.741101 0.00000000 :BAN00052: 52 0.675948 0.760189 0.00000000 :BAN00053: 53 0.716589 0.785630 0.00000000 Energy to separate low and high energystates: -0.11226 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89914 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49493 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.058790 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4424 6.1879 0.0280 2.1280 4.3144 0.0000 1.3086 1.2536 1.1935 2.4322 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4461 0.0731 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1665 0.3793 0.1996 6.1147 0.3308 0.0219 0.2471 :VZZ001: EFG INSIDE SPHERE 1 = 0.857678 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.789022 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591710.0138 0.0104 0.5474 1.0443 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0840 -0.3476 0.0107 -0.5228 9.9573 -2.1087 0.0003 -2.3618 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1774 1.5810 0.2036 0.0565 0.3126 0.0101 0.3287 :VZZ002: EFG INSIDE SPHERE 2 = -4.421593 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892919 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1425 0.0056 -0.9327 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0799 0.1782 0.1358 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.029843 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346787 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3414 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1424 5.3197 0.0073 0.0096 0.1441 0.0019 0.1042 :VZZ004: EFG INSIDE SPHERE 4 = 1.323516 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.918031882 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3128034271 = 26.1779517704 sum_i Sigma_oo(i)*n(i)/2= 81.9446272821 *n/2= 81.9669884049 :EORB -0.684152632858 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385165202 Ry :2S 001: 2S -59.310565289 Ry :2PP001: 2P* -51.012670928 Ry :2P 001: 2P -50.095257035 Ry :3S 001: 3S -5.978842288 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.384 0.000 0.000 -618.384 :1S 002: 1S -860.212044664 Ry :2S 002: 2S -108.345209636 Ry :2PP002: 2P* -96.701659504 Ry :2P 002: 2P -94.014388705 Ry :3S 002: 3S -13.102623896 Ry :3PP002: 3P* -9.191600899 Ry :3P 002: 3P -8.822564592 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.355 0.000 0.000 97.355 :1S 003: 1S -289.310758847 Ry :2S 003: 2S -29.514800909 Ry :2PP003: 2P* -23.843446613 Ry :2P 003: 2P -23.572410967 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777394152 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.974781 0.000000 14883.114653 14889.089435 :RTO002: 2 39.005201 0.000000 34991.543584 35030.548785 :RTO003: 3 61.133879 0.000000 6037.072102 6098.205980 :RTO004: 4 23.386936 0.000000 439.213026 462.599962 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8248925 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0578565 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7881626 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929189 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467868 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8277633 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0586830 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877706 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929066 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467581 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006381 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003686 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000104 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000232 :DIS : CHARGE DISTANCE ( 0.0006381 for atom 1 spin 1) 0.0002601 :BIG check (qbig,qrms,qtot) 0.213D-03 0.261D-03 0.260D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95679 DISTAN 0.0001571 :CHARG: CLM CHARGE TOTAL 4.31734 DISTAN 0.0003285 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.435D+01 :INFO : Number of Memory Steps 8 Skipping 307 :INFO : Reduction 1.0088 Expected 0.0125 Next 0.0066 All 1.0087 :INFO : Bounds 0.480D-01 0.200D+00 0.151D+02 0.480D-01 :DIRM : MEMORY 8/8 RESCALE 4.350 RED 1.009 PRED 0.012 NEXT 0.007 :INFO : DMIXM and Projections 0.480D-01 0.660D-02 :DIRP : |BROYD|= 0.664D-04 |PRATT|= 0.121D-03 ANGLE= 110.9 DEGREES :DIRB : |BROYD|= 0.186D-03 |PRATT|= 0.671D-03 ANGLE= 134.8 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8277653 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0586837 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877697 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929065 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467575 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.911642 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.491 0.000 0.000 174.491 partial forces :FOR003: 3.ATOM 3.044 0.000 0.000 -3.044 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.491 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.044 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.491000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.044000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE791:791. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39263E+00 :EFG001: EFG = 0.98615 *10**21 V / m**2 V20 TOT/SRF= 0.85403 -0.02282 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49307 0.00000 0.00000 -0.49307 0.00000 0.00000 0.00000 -0.49307 0.00000 0.00000 -0.49307 0.00000 0.00000 0.00000 0.98615 0.00000 0.00000 0.98615 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17754E+00 :EFG002: EFG = -4.41195 *10**21 V / m**2 V20 TOT/SRF= -3.82086 -0.01413 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20598 0.00000 0.00000 2.20598 0.00000 0.00000 0.00000 2.20598 0.00000 0.00000 2.20598 0.00000 0.00000 0.00000 -4.41195 0.00000 0.00000 -4.41195 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10532E+00 :EFG003: EFG = -0.04204 *10**21 V / m**2 V20 TOT/SRF= -0.03641 -0.01076 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02102 0.00000 0.00000 0.02102 0.00000 0.00000 0.00000 0.02102 0.00000 0.00000 0.02102 0.00000 0.00000 0.00000 -0.04204 0.00000 0.00000 -0.04204 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51432E+00 :EFG004: EFG = 1.30509 *10**21 V / m**2 V20 TOT/SRF= 1.13024 -0.01523 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65255 0.00000 0.00000 -0.65255 0.00000 0.00000 0.00000 -0.65255 0.00000 0.00000 -0.65255 0.00000 0.00000 0.00000 1.30509 0.00000 0.00000 1.30509 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 792.870 0.000 0.000 792.870 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.389 0.000 0.000 -100.389 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154048E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154048E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897828E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897828E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312534E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312534E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104986E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104986E-01 :DEN : DENSITY INTEGRALS = -7306.525381 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51821 0.20494 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28697 -0.51821 -0.76876 v5,v5c,v5x -0.51989 0.20494 -0.72483 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14893 0.74864 -0.59971 v5,v5c,v5x 0.14893 0.74864 -0.59971 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4907488 -3.4907488 -3.4843580 -3.4843580 -3.4814069 :EIG00006: -3.4799943 -2.5414123 -2.5386669 -2.1100051 -2.1098414 :EIG00011: -2.1090393 -2.1090388 -2.1086737 -2.1086737 -2.1085954 :EIG00016: -2.1085954 -2.1072070 -2.1071932 -1.3820462 -1.3256634 :EIG00021: -1.1457846 -1.1457846 -1.1417827 -1.1414732 -1.1414732 :EIG00026: -1.1167071 -0.4272814 -0.3423714 -0.0394041 -0.0394041 :EIG00031: -0.0338502 0.0032111 0.0697810 0.0697810 0.1104499 :EIG00036: 0.1569261 0.1957937 0.1957937 0.2385225 0.2828554 :EIG00041: 0.2828554 0.3503321 0.3762431 0.3988096 0.4224126 :EIG00046: 0.4224126 0.4448212 0.4999250 0.6153388 0.6153388 :EIG00051: 0.6699400 0.6776123 0.7194028 0.7197871 0.7793413 :EIG00056: 0.7976051 0.8167715 0.8668583 0.8668583 0.8748255 :EIG00061: 0.8778653 0.8778653 0.9235779 0.9292731 1.0158498 :EIG00066: 1.0246433 1.0246433 1.1679676 1.2417489 1.2549896 :EIG00071: 1.2549896 1.2789154 1.4461107 1.4484415 1.4513712 :EIG00076: 1.4513712 1.4624398 1.4624398 1.5029093 1.5633601 :EIG00081: 1.6046038 1.6794676 1.7255077 1.7284456 1.7284456 :EIG00086: 1.7945203 1.8118106 1.8118106 1.8269497 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181164 0.227167 2.00000000 :BAN00039: 39 0.206422 0.284365 2.00000000 :BAN00040: 40 0.227653 0.285103 2.00000000 :BAN00041: 41 0.262506 0.317126 2.00000000 :BAN00042: 42 0.284648 0.352911 2.00000000 :BAN00043: 43 0.288499 0.387894 2.00000000 :BAN00044: 44 0.291074 0.398817 2.00000000 :BAN00045: 45 0.347663 0.422898 1.91145892 :BAN00046: 46 0.347663 0.422898 1.87337622 :BAN00047: 47 0.377589 0.508978 0.11845564 :BAN00048: 48 0.377788 0.523340 0.09670922 :BAN00049: 49 0.469381 0.615339 0.00000000 :BAN00050: 50 0.469381 0.615339 0.00000000 :BAN00051: 51 0.658923 0.741101 0.00000000 :BAN00052: 52 0.675947 0.760188 0.00000000 :BAN00053: 53 0.716590 0.785630 0.00000000 Energy to separate low and high energystates: -0.11226 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89914 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49493 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.058773 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4424 6.1879 0.0280 2.1280 4.3144 0.0000 1.3086 1.2536 1.1935 2.4322 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4461 0.0731 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1666 0.3793 0.1996 6.1147 0.3308 0.0219 0.2471 :VZZ001: EFG INSIDE SPHERE 1 = 0.855541 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.789029 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591710.0138 0.0104 0.5474 1.0443 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0840 -0.3476 0.0107 -0.5228 9.9573 -2.1087 0.0003 -2.3618 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1774 1.5810 0.2036 0.0565 0.3126 0.0101 0.3287 :VZZ002: EFG INSIDE SPHERE 2 = -4.421614 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892920 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1425 0.0056 -0.9327 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0799 0.1782 0.1358 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.029861 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346789 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3414 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1424 5.3197 0.0073 0.0096 0.1441 0.0019 0.1042 :VZZ004: EFG INSIDE SPHERE 4 = 1.323499 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.917990637 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3128034271 = 26.1779517704 sum_i Sigma_oo(i)*n(i)/2= 81.9446272821 *n/2= 81.9669884049 :EORB -0.684152632858 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385165937 Ry :2S 001: 2S -59.310565470 Ry :2PP001: 2P* -51.012671228 Ry :2P 001: 2P -50.095257323 Ry :3S 001: 3S -5.978839684 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.378 0.000 0.000 -618.378 :1S 002: 1S -860.212044767 Ry :2S 002: 2S -108.345209637 Ry :2PP002: 2P* -96.701659525 Ry :2P 002: 2P -94.014388723 Ry :3S 002: 3S -13.102623926 Ry :3PP002: 3P* -9.191600930 Ry :3P 002: 3P -8.822564625 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.349 0.000 0.000 97.349 :1S 003: 1S -289.310758551 Ry :2S 003: 2S -29.514801129 Ry :2PP003: 2P* -23.843446776 Ry :2P 003: 2P -23.572411134 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777397473 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.974756 0.000000 14883.114668 14889.089424 :RTO002: 2 39.005212 0.000000 34991.543314 35030.548525 :RTO003: 3 61.133878 0.000000 6037.072125 6098.206003 :RTO004: 4 23.386941 0.000000 439.213029 462.599970 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8249082 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0578393 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7881691 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929199 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467885 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8277653 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0586837 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877697 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929065 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467575 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006497 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003761 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000119 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000253 :DIS : CHARGE DISTANCE ( 0.0006497 for atom 1 spin 1) 0.0002657 :BIG check (qbig,qrms,qtot) 0.217D-03 0.266D-03 0.266D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95682 DISTAN 0.0001601 :CHARG: CLM CHARGE TOTAL 4.31734 DISTAN 0.0003347 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.434D+01 :INFO : Number of Memory Steps 8 Skipping 308 :INFO : Reduction 1.0191 Expected 0.0066 Next 0.0062 All 1.0190 :INFO : Bounds 0.471D-01 0.200D+00 0.160D+02 0.471D-01 :DIRM : MEMORY 8/8 RESCALE 4.339 RED 1.019 PRED 0.007 NEXT 0.006 :INFO : DMIXM and Projections 0.471D-01 0.624D-02 :DIRP : |BROYD|= 0.583D-05 |PRATT|= 0.121D-03 ANGLE= 148.4 DEGREES :DIRB : |BROYD|= 0.287D-04 |PRATT|= 0.671D-03 ANGLE= 149.8 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8277652 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0586839 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877694 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929066 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467575 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.911639 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.492 0.000 0.000 174.492 partial forces :FOR003: 3.ATOM 3.040 0.000 0.000 -3.040 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.492 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.040 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.492000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.040000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE792:792. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39263E+00 :EFG001: EFG = 0.98640 *10**21 V / m**2 V20 TOT/SRF= 0.85425 -0.02282 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49320 0.00000 0.00000 -0.49320 0.00000 0.00000 0.00000 -0.49320 0.00000 0.00000 -0.49320 0.00000 0.00000 0.00000 0.98640 0.00000 0.00000 0.98640 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17754E+00 :EFG002: EFG = -4.41189 *10**21 V / m**2 V20 TOT/SRF= -3.82081 -0.01413 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20595 0.00000 0.00000 2.20595 0.00000 0.00000 0.00000 2.20595 0.00000 0.00000 2.20595 0.00000 0.00000 0.00000 -4.41189 0.00000 0.00000 -4.41189 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10532E+00 :EFG003: EFG = -0.04205 *10**21 V / m**2 V20 TOT/SRF= -0.03641 -0.01076 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02102 0.00000 0.00000 0.02102 0.00000 0.00000 0.00000 0.02102 0.00000 0.00000 0.02102 0.00000 0.00000 0.00000 -0.04205 0.00000 0.00000 -0.04205 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51432E+00 :EFG004: EFG = 1.30509 *10**21 V / m**2 V20 TOT/SRF= 1.13024 -0.01523 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65255 0.00000 0.00000 -0.65255 0.00000 0.00000 0.00000 -0.65255 0.00000 0.00000 -0.65255 0.00000 0.00000 0.00000 1.30509 0.00000 0.00000 1.30509 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 792.875 0.000 0.000 792.875 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.390 0.000 0.000 -100.390 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154046E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154046E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897844E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897844E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312534E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312534E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104986E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104986E-01 :DEN : DENSITY INTEGRALS = -7306.525386 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51821 0.20494 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28697 -0.51821 -0.76876 v5,v5c,v5x -0.51989 0.20494 -0.72483 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14893 0.74864 -0.59971 v5,v5c,v5x 0.14893 0.74864 -0.59971 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4907481 -3.4907481 -3.4843573 -3.4843573 -3.4814073 :EIG00006: -3.4799947 -2.5414122 -2.5386668 -2.1100053 -2.1098416 :EIG00011: -2.1090394 -2.1090390 -2.1086739 -2.1086739 -2.1085955 :EIG00016: -2.1085955 -2.1072072 -2.1071934 -1.3820462 -1.3256634 :EIG00021: -1.1457845 -1.1457845 -1.1417826 -1.1414731 -1.1414731 :EIG00026: -1.1167071 -0.4272815 -0.3423715 -0.0394041 -0.0394041 :EIG00031: -0.0338501 0.0032111 0.0697809 0.0697809 0.1104499 :EIG00036: 0.1569265 0.1957937 0.1957937 0.2385231 0.2828553 :EIG00041: 0.2828553 0.3503319 0.3762430 0.3988104 0.4224126 :EIG00046: 0.4224126 0.4448220 0.4999250 0.6153387 0.6153387 :EIG00051: 0.6699400 0.6776123 0.7194031 0.7197870 0.7793413 :EIG00056: 0.7976051 0.8167715 0.8668583 0.8668583 0.8748255 :EIG00061: 0.8778654 0.8778654 0.9235779 0.9292731 1.0158497 :EIG00066: 1.0246433 1.0246433 1.1679677 1.2417488 1.2549897 :EIG00071: 1.2549897 1.2789154 1.4461108 1.4484414 1.4513712 :EIG00076: 1.4513712 1.4624398 1.4624398 1.5029094 1.5633601 :EIG00081: 1.6046038 1.6794675 1.7255077 1.7284456 1.7284456 :EIG00086: 1.7945204 1.8118107 1.8118107 1.8269496 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181164 0.227167 2.00000000 :BAN00039: 39 0.206422 0.284365 2.00000000 :BAN00040: 40 0.227654 0.285103 2.00000000 :BAN00041: 41 0.262506 0.317127 2.00000000 :BAN00042: 42 0.284648 0.352911 2.00000000 :BAN00043: 43 0.288499 0.387894 2.00000000 :BAN00044: 44 0.291075 0.398818 2.00000000 :BAN00045: 45 0.347663 0.422898 1.91145964 :BAN00046: 46 0.347663 0.422898 1.87337574 :BAN00047: 47 0.377589 0.508978 0.11845594 :BAN00048: 48 0.377788 0.523340 0.09670868 :BAN00049: 49 0.469381 0.615339 0.00000000 :BAN00050: 50 0.469381 0.615339 0.00000000 :BAN00051: 51 0.658923 0.741101 0.00000000 :BAN00052: 52 0.675947 0.760188 0.00000000 :BAN00053: 53 0.716590 0.785630 0.00000000 Energy to separate low and high energystates: -0.11226 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89914 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49493 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.058771 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4424 6.1879 0.0280 2.1280 4.3144 0.0000 1.3086 1.2536 1.1935 2.4322 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4461 0.0731 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1666 0.3793 0.1996 6.1147 0.3308 0.0219 0.2471 :VZZ001: EFG INSIDE SPHERE 1 = 0.855213 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.789030 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591710.0138 0.0104 0.5474 1.0443 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0840 -0.3476 0.0107 -0.5228 9.9573 -2.1087 0.0003 -2.3618 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1774 1.5810 0.2036 0.0565 0.3126 0.0101 0.3287 :VZZ002: EFG INSIDE SPHERE 2 = -4.421633 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892920 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1425 0.0056 -0.9327 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0799 0.1782 0.1358 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.029861 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346789 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3414 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1424 5.3197 0.0073 0.0096 0.1441 0.0019 0.1042 :VZZ004: EFG INSIDE SPHERE 4 = 1.323499 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.917987276 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3128034271 = 26.1779517704 sum_i Sigma_oo(i)*n(i)/2= 81.9446272821 *n/2= 81.9669884049 :EORB -0.684152632858 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385165701 Ry :2S 001: 2S -59.310565135 Ry :2PP001: 2P* -51.012670904 Ry :2P 001: 2P -50.095256998 Ry :3S 001: 3S -5.978839360 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.381 0.000 0.000 -618.381 :1S 002: 1S -860.212044881 Ry :2S 002: 2S -108.345209770 Ry :2PP002: 2P* -96.701659653 Ry :2P 002: 2P -94.014388852 Ry :3S 002: 3S -13.102624113 Ry :3PP002: 3P* -9.191601117 Ry :3P 002: 3P -8.822564813 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.350 0.000 0.000 97.350 :1S 003: 1S -289.310758556 Ry :2S 003: 2S -29.514801086 Ry :2PP003: 2P* -23.843446737 Ry :2P 003: 2P -23.572411095 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777397566 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.974756 0.000000 14883.114669 14889.089425 :RTO002: 2 39.005216 0.000000 34991.543313 35030.548529 :RTO003: 3 61.133878 0.000000 6037.072126 6098.206004 :RTO004: 4 23.386942 0.000000 439.213029 462.599971 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8249102 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0578373 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7881700 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929199 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467886 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8277652 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0586839 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877694 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929066 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467575 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006517 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003773 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000118 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000254 :DIS : CHARGE DISTANCE ( 0.0006517 for atom 1 spin 1) 0.0002665 :BIG check (qbig,qrms,qtot) 0.217D-03 0.266D-03 0.267D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95682 DISTAN 0.0001606 :CHARG: CLM CHARGE TOTAL 4.31734 DISTAN 0.0003358 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.433D+01 :INFO : Number of Memory Steps 8 Skipping 309 :INFO : Reduction 1.0031 Expected 0.0062 Next 0.0068 All 1.0032 :INFO : Bounds 0.469D-01 0.200D+00 0.147D+02 0.469D-01 :DIRM : MEMORY 8/8 RESCALE 4.327 RED 1.003 PRED 0.006 NEXT 0.007 :INFO : DMIXM and Projections 0.469D-01 0.682D-02 :DIRP : |BROYD|= 0.192D-04 |PRATT|= 0.120D-03 ANGLE= 30.8 DEGREES :DIRB : |BROYD|= 0.957D-04 |PRATT|= 0.671D-03 ANGLE= 28.7 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8277655 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0586833 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877703 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929063 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467574 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.911638 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.494 0.000 0.000 174.494 partial forces :FOR003: 3.ATOM 3.040 0.000 0.000 -3.040 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.494 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.040 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.494000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.040000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE793:793. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39263E+00 :EFG001: EFG = 0.98559 *10**21 V / m**2 V20 TOT/SRF= 0.85355 -0.02282 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49280 0.00000 0.00000 -0.49280 0.00000 0.00000 0.00000 -0.49280 0.00000 0.00000 -0.49280 0.00000 0.00000 0.00000 0.98559 0.00000 0.00000 0.98559 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17754E+00 :EFG002: EFG = -4.41212 *10**21 V / m**2 V20 TOT/SRF= -3.82100 -0.01413 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20606 0.00000 0.00000 2.20606 0.00000 0.00000 0.00000 2.20606 0.00000 0.00000 2.20606 0.00000 0.00000 0.00000 -4.41212 0.00000 0.00000 -4.41212 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10532E+00 :EFG003: EFG = -0.04205 *10**21 V / m**2 V20 TOT/SRF= -0.03641 -0.01076 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02102 0.00000 0.00000 0.02102 0.00000 0.00000 0.00000 0.02102 0.00000 0.00000 0.02102 0.00000 0.00000 0.00000 -0.04205 0.00000 0.00000 -0.04205 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51432E+00 :EFG004: EFG = 1.30509 *10**21 V / m**2 V20 TOT/SRF= 1.13024 -0.01523 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65254 0.00000 0.00000 -0.65254 0.00000 0.00000 0.00000 -0.65254 0.00000 0.00000 -0.65254 0.00000 0.00000 0.00000 1.30509 0.00000 0.00000 1.30509 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 792.854 0.000 0.000 792.854 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.384 0.000 0.000 -100.384 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154044E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154044E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897784E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897784E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312535E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312535E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104987E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104987E-01 :DEN : DENSITY INTEGRALS = -7306.525369 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51821 0.20494 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28697 -0.51821 -0.76876 v5,v5c,v5x -0.51989 0.20494 -0.72483 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14893 0.74864 -0.59971 v5,v5c,v5x 0.14893 0.74864 -0.59971 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4907501 -3.4907501 -3.4843593 -3.4843593 -3.4814057 :EIG00006: -3.4799932 -2.5414126 -2.5386672 -2.1100045 -2.1098408 :EIG00011: -2.1090387 -2.1090382 -2.1086731 -2.1086731 -2.1085947 :EIG00016: -2.1085947 -2.1072064 -2.1071925 -1.3820466 -1.3256638 :EIG00021: -1.1457849 -1.1457849 -1.1417830 -1.1414735 -1.1414735 :EIG00026: -1.1167074 -0.4272810 -0.3423710 -0.0394045 -0.0394045 :EIG00031: -0.0338505 0.0032108 0.0697806 0.0697806 0.1104500 :EIG00036: 0.1569255 0.1957940 0.1957940 0.2385214 0.2828557 :EIG00041: 0.2828557 0.3503327 0.3762435 0.3988081 0.4224128 :EIG00046: 0.4224128 0.4448198 0.4999250 0.6153390 0.6153390 :EIG00051: 0.6699402 0.6776123 0.7194024 0.7197872 0.7793410 :EIG00056: 0.7976049 0.8167712 0.8668580 0.8668580 0.8748255 :EIG00061: 0.8778652 0.8778652 0.9235779 0.9292734 1.0158500 :EIG00066: 1.0246432 1.0246432 1.1679674 1.2417489 1.2549896 :EIG00071: 1.2549896 1.2789152 1.4461108 1.4484419 1.4513712 :EIG00076: 1.4513712 1.4624398 1.4624398 1.5029093 1.5633602 :EIG00081: 1.6046037 1.6794677 1.7255077 1.7284456 1.7284456 :EIG00086: 1.7945200 1.8118106 1.8118106 1.8269500 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181164 0.227167 2.00000000 :BAN00039: 39 0.206422 0.284365 2.00000000 :BAN00040: 40 0.227653 0.285103 2.00000000 :BAN00041: 41 0.262506 0.317126 2.00000000 :BAN00042: 42 0.284648 0.352911 2.00000000 :BAN00043: 43 0.288499 0.387895 2.00000000 :BAN00044: 44 0.291075 0.398815 2.00000000 :BAN00045: 45 0.347663 0.422898 1.91145724 :BAN00046: 46 0.347663 0.422898 1.87337710 :BAN00047: 47 0.377590 0.508978 0.11845514 :BAN00048: 48 0.377789 0.523340 0.09671052 :BAN00049: 49 0.469380 0.615339 0.00000000 :BAN00050: 50 0.469380 0.615339 0.00000000 :BAN00051: 51 0.658923 0.741101 0.00000000 :BAN00052: 52 0.675947 0.760188 0.00000000 :BAN00053: 53 0.716590 0.785630 0.00000000 Energy to separate low and high energystates: -0.11226 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89914 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49493 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.058776 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4424 6.1879 0.0280 2.1280 4.3144 0.0000 1.3086 1.2536 1.1935 2.4322 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4461 0.0731 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1666 0.3793 0.1996 6.1147 0.3308 0.0219 0.2471 :VZZ001: EFG INSIDE SPHERE 1 = 0.856280 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.789027 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591710.0138 0.0104 0.5474 1.0443 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0840 -0.3476 0.0107 -0.5228 9.9573 -2.1087 0.0003 -2.3618 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1774 1.5810 0.2036 0.0565 0.3126 0.0101 0.3287 :VZZ002: EFG INSIDE SPHERE 2 = -4.421606 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892920 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1425 0.0056 -0.9327 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0799 0.1782 0.1358 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.029863 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346789 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3414 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1424 5.3197 0.0073 0.0096 0.1441 0.0019 0.1042 :VZZ004: EFG INSIDE SPHERE 4 = 1.323497 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.917995978 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3128034271 = 26.1779517704 sum_i Sigma_oo(i)*n(i)/2= 81.9446272821 *n/2= 81.9669884049 :EORB -0.684152632858 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385166747 Ry :2S 001: 2S -59.310566434 Ry :2PP001: 2P* -51.012672183 Ry :2P 001: 2P -50.095258279 Ry :3S 001: 3S -5.978840259 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.369 0.000 0.000 -618.369 :1S 002: 1S -860.212044303 Ry :2S 002: 2S -108.345209130 Ry :2PP002: 2P* -96.701659025 Ry :2P 002: 2P -94.014388222 Ry :3S 002: 3S -13.102623324 Ry :3PP002: 3P* -9.191600328 Ry :3P 002: 3P -8.822564022 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.346 0.000 0.000 97.346 :1S 003: 1S -289.310758613 Ry :2S 003: 2S -29.514801359 Ry :2PP003: 2P* -23.843446987 Ry :2P 003: 2P -23.572411347 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777397904 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.974757 0.000000 14883.114668 14889.089425 :RTO002: 2 39.005202 0.000000 34991.543298 35030.548500 :RTO003: 3 61.133879 0.000000 6037.072124 6098.206003 :RTO004: 4 23.386942 0.000000 439.213029 462.599971 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8249049 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0578427 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7881671 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929201 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467886 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8277655 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0586833 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877703 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929063 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467574 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006457 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003737 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000122 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000254 :DIS : CHARGE DISTANCE ( 0.0006457 for atom 1 spin 1) 0.0002642 :BIG check (qbig,qrms,qtot) 0.215D-03 0.264D-03 0.264D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95682 DISTAN 0.0001590 :CHARG: CLM CHARGE TOTAL 4.31734 DISTAN 0.0003322 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.484D+01 :INFO : Number of Memory Steps 8 Skipping 310 :INFO : Reduction 0.9898 Expected 0.0068 Next 0.1389 All 0.9894 :INFO : Bounds 0.474D-01 0.200D+00 0.720D+00 0.474D-01 :DIRM : MEMORY 8/8 RESCALE 4.840 RED 0.990 PRED 0.007 NEXT 0.139 :INFO : DMIXM and Projections 0.474D-01 0.139D+00 :DIRP : |BROYD|= 0.196D-02 |PRATT|= 0.135D-03 ANGLE= 32.4 DEGREES :DIRB : |BROYD|= 0.864D-02 |PRATT|= 0.674D-03 ANGLE= 30.2 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8277883 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0586130 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878504 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928845 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467579 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.911639 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.485 0.000 0.000 174.485 partial forces :FOR003: 3.ATOM 3.038 0.000 0.000 -3.038 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.485 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.038 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.485000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.038000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE794:794. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39260E+00 :EFG001: EFG = 0.91109 *10**21 V / m**2 V20 TOT/SRF= 0.78903 -0.02324 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.45555 0.00000 0.00000 -0.45555 0.00000 0.00000 0.00000 -0.45555 0.00000 0.00000 -0.45555 0.00000 0.00000 0.00000 0.91109 0.00000 0.00000 0.91109 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17759E+00 :EFG002: EFG = -4.42750 *10**21 V / m**2 V20 TOT/SRF= -3.83433 -0.01405 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21375 0.00000 0.00000 2.21375 0.00000 0.00000 0.00000 2.21375 0.00000 0.00000 2.21375 0.00000 0.00000 0.00000 -4.42750 0.00000 0.00000 -4.42750 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10532E+00 :EFG003: EFG = -0.04186 *10**21 V / m**2 V20 TOT/SRF= -0.03625 -0.01077 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02093 0.00000 0.00000 0.02093 0.00000 0.00000 0.00000 0.02093 0.00000 0.00000 0.02093 0.00000 0.00000 0.00000 -0.04186 0.00000 0.00000 -0.04186 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51432E+00 :EFG004: EFG = 1.30448 *10**21 V / m**2 V20 TOT/SRF= 1.12971 -0.01522 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65224 0.00000 0.00000 -0.65224 0.00000 0.00000 0.00000 -0.65224 0.00000 0.00000 -0.65224 0.00000 0.00000 0.00000 1.30448 0.00000 0.00000 1.30448 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 791.912 0.000 0.000 791.912 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.086 0.000 0.000 -100.086 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154900E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154900E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3893665E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3893665E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312444E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312444E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105052E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105052E-01 :DEN : DENSITY INTEGRALS = -7306.523519 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51853 0.20495 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28722 -0.51853 -0.76869 v5,v5c,v5x -0.51988 0.20495 -0.72483 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14893 0.74861 -0.59969 v5,v5c,v5x 0.14893 0.74861 -0.59969 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4909717 -3.4909717 -3.4845814 -3.4845814 -3.4812945 :EIG00006: -3.4798818 -2.5414195 -2.5386741 -2.1099521 -2.1097884 :EIG00011: -2.1089877 -2.1089872 -2.1086197 -2.1086197 -2.1085414 :EIG00016: -2.1085414 -2.1071516 -2.1071378 -1.3820346 -1.3256500 :EIG00021: -1.1457917 -1.1457917 -1.1417875 -1.1414803 -1.1414803 :EIG00026: -1.1167105 -0.4272711 -0.3423427 -0.0393922 -0.0393922 :EIG00031: -0.0338442 0.0032235 0.0697943 0.0697943 0.1104362 :EIG00036: 0.1568048 0.1957925 0.1957925 0.2383091 0.2828556 :EIG00041: 0.2828556 0.3503733 0.3762771 0.3985578 0.4223950 :EIG00046: 0.4223950 0.4445734 0.4999135 0.6153523 0.6153523 :EIG00051: 0.6699478 0.6776273 0.7193186 0.7198153 0.7793393 :EIG00056: 0.7976038 0.8167697 0.8668440 0.8668440 0.8748366 :EIG00061: 0.8778660 0.8778660 0.9235874 0.9292769 1.0158800 :EIG00066: 1.0246204 1.0246204 1.1679315 1.2417478 1.2549830 :EIG00071: 1.2549830 1.2789156 1.4460922 1.4484642 1.4513567 :EIG00076: 1.4513567 1.4624475 1.4624475 1.5029071 1.5633592 :EIG00081: 1.6045995 1.6794944 1.7254985 1.7284485 1.7284485 :EIG00086: 1.7945202 1.8118007 1.8118007 1.8269796 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181151 0.227157 2.00000000 :BAN00039: 39 0.206416 0.284353 2.00000000 :BAN00040: 40 0.227601 0.285092 2.00000000 :BAN00041: 41 0.262457 0.316985 2.00000000 :BAN00042: 42 0.284559 0.352935 2.00000000 :BAN00043: 43 0.288455 0.387927 2.00000000 :BAN00044: 44 0.291045 0.398565 2.00000000 :BAN00045: 45 0.347635 0.422880 1.91123497 :BAN00046: 46 0.347635 0.422880 1.87354371 :BAN00047: 47 0.377568 0.508952 0.11835625 :BAN00048: 48 0.377767 0.523301 0.09686507 :BAN00049: 49 0.469274 0.615352 0.00000000 :BAN00050: 50 0.469274 0.615352 0.00000000 :BAN00051: 51 0.658945 0.741101 0.00000000 :BAN00052: 52 0.675963 0.760189 0.00000000 :BAN00053: 53 0.716600 0.785619 0.00000000 Energy to separate low and high energystates: -0.11225 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89907 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49484 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059465 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4424 6.1886 0.0280 2.1280 4.3144 0.0000 1.3081 1.2549 1.1942 2.4313 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4462 0.0732 -0.3786 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1665 0.3792 0.1996 6.1154 0.3307 0.0219 0.2471 :VZZ001: EFG INSIDE SPHERE 1 = 0.955357 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788717 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591410.0138 0.0104 0.5473 1.0441 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0839 -0.3476 0.0107 -0.5227 9.9573 -2.1087 0.0003 -2.3621 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1773 1.5807 0.2036 0.0565 0.3125 0.0101 0.3286 :VZZ002: EFG INSIDE SPHERE 2 = -4.418679 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892904 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1425 0.0056 -0.9327 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0799 0.1782 0.1357 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.029694 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346764 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3414 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1424 5.3196 0.0074 0.0096 0.1441 0.0019 0.1042 :VZZ004: EFG INSIDE SPHERE 4 = 1.323844 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.919318487 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3128034271 = 26.1779517704 sum_i Sigma_oo(i)*n(i)/2= 81.9446272821 *n/2= 81.9669884049 :EORB -0.684152632858 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385248256 Ry :2S 001: 2S -59.310676547 Ry :2PP001: 2P* -51.012779097 Ry :2P 001: 2P -50.095365473 Ry :3S 001: 3S -5.978953811 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 617.805 0.000 0.000 -617.805 :1S 002: 1S -860.212005687 Ry :2S 002: 2S -108.345167042 Ry :2PP002: 2P* -96.701617622 Ry :2P 002: 2P -94.014346723 Ry :3S 002: 3S -13.102570169 Ry :3PP002: 3P* -9.191547159 Ry :3P 002: 3P -8.822510682 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.133 0.000 0.000 97.133 :1S 003: 1S -289.310746547 Ry :2S 003: 2S -29.514801968 Ry :2PP003: 2P* -23.843446259 Ry :2P 003: 2P -23.572410700 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777369732 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.975160 0.000000 14883.114242 14889.089402 :RTO002: 2 39.004142 0.000000 34991.544050 35030.548192 :RTO003: 3 61.133873 0.000000 6037.071859 6098.205732 :RTO004: 4 23.386865 0.000000 439.213015 462.599880 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8242276 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0585315 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878575 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929041 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467641 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8277883 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0586130 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878504 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928845 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467579 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001480 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000337 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000231 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000219 :DIS : CHARGE DISTANCE ( 0.0001480 for atom 1 spin 1) 0.0000567 :BIG check (qbig,qrms,qtot) 0.493D-04 0.548D-04 0.567D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95661 DISTAN 0.0000353 :CHARG: CLM CHARGE TOTAL 4.31733 DISTAN 0.0000434 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.467D+01 :INFO : Number of Memory Steps 8 Skipping 311 :INFO : Reduction 0.1820 Expected 0.1389 Next 0.9851 All 0.1351 :INFO : Bounds 0.948D-01 0.200D+00 0.102D+00 0.948D-01 :DIRM : MEMORY 8/8 RESCALE 4.675 RED 0.182 PRED 0.139 NEXT 0.985 :INFO : DMIXM and Projections 0.948D-01 0.985D+00 :DIRP : |BROYD|= 0.948D-04 |PRATT|= 0.576D-04 ANGLE= 26.3 DEGREES :DIRB : |BROYD|= 0.230D-03 |PRATT|= 0.182D-03 ANGLE= 35.6 DEGREES MSEC1 MIXING SCHEME WITH 0.095 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8277986 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0586037 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878510 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928865 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467595 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.911778 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.107 0.000 0.000 174.107 partial forces :FOR003: 3.ATOM 2.953 0.000 0.000 -2.953 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.107 partial forces :FCA003: 3.ATOM 0.000 0.000 -2.953 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.107000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -2.953000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE795:795. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39257E+00 :EFG001: EFG = 0.91189 *10**21 V / m**2 V20 TOT/SRF= 0.78972 -0.02325 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.45594 0.00000 0.00000 -0.45594 0.00000 0.00000 0.00000 -0.45594 0.00000 0.00000 -0.45594 0.00000 0.00000 0.00000 0.91189 0.00000 0.00000 0.91189 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17758E+00 :EFG002: EFG = -4.42750 *10**21 V / m**2 V20 TOT/SRF= -3.83433 -0.01405 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21375 0.00000 0.00000 2.21375 0.00000 0.00000 0.00000 2.21375 0.00000 0.00000 2.21375 0.00000 0.00000 0.00000 -4.42750 0.00000 0.00000 -4.42750 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10533E+00 :EFG003: EFG = -0.04199 *10**21 V / m**2 V20 TOT/SRF= -0.03637 -0.01076 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02100 0.00000 0.00000 0.02100 0.00000 0.00000 0.00000 0.02100 0.00000 0.00000 0.02100 0.00000 0.00000 0.00000 -0.04199 0.00000 0.00000 -0.04199 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51434E+00 :EFG004: EFG = 1.30444 *10**21 V / m**2 V20 TOT/SRF= 1.12968 -0.01521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65222 0.00000 0.00000 -0.65222 0.00000 0.00000 0.00000 -0.65222 0.00000 0.00000 -0.65222 0.00000 0.00000 0.00000 1.30444 0.00000 0.00000 1.30444 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 792.372 0.000 0.000 792.372 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.213 0.000 0.000 -100.213 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154702E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154702E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3893623E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3893623E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312478E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312478E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105044E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105044E-01 :DEN : DENSITY INTEGRALS = -7306.523183 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51855 0.20497 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28724 -0.51855 -0.76869 v5,v5c,v5x -0.51987 0.20497 -0.72483 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14893 0.74861 -0.59969 v5,v5c,v5x 0.14893 0.74861 -0.59969 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4909863 -3.4909863 -3.4845960 -3.4845960 -3.4813112 :EIG00006: -3.4798984 -2.5414077 -2.5386623 -2.1099588 -2.1097951 :EIG00011: -2.1089944 -2.1089939 -2.1086265 -2.1086265 -2.1085482 :EIG00016: -2.1085482 -2.1071585 -2.1071447 -1.3820185 -1.3256333 :EIG00021: -1.1457797 -1.1457797 -1.1417764 -1.1414683 -1.1414683 :EIG00026: -1.1166988 -0.4272832 -0.3423510 -0.0393758 -0.0393758 :EIG00031: -0.0338312 0.0032394 0.0698108 0.0698108 0.1104275 :EIG00036: 0.1567935 0.1957783 0.1957783 0.2382923 0.2828421 :EIG00041: 0.2828421 0.3503582 0.3762670 0.3985425 0.4223811 :EIG00046: 0.4223811 0.4445581 0.4999123 0.6153454 0.6153454 :EIG00051: 0.6699444 0.6776310 0.7193103 0.7198188 0.7793511 :EIG00056: 0.7976120 0.8167810 0.8668495 0.8668495 0.8748424 :EIG00061: 0.8778733 0.8778733 0.9235926 0.9292699 1.0158800 :EIG00066: 1.0246179 1.0246179 1.1679308 1.2417446 1.2549825 :EIG00071: 1.2549825 1.2789245 1.4460833 1.4484562 1.4513508 :EIG00076: 1.4513508 1.4624506 1.4624506 1.5029082 1.5633534 :EIG00081: 1.6046013 1.6794966 1.7254942 1.7284472 1.7284472 :EIG00086: 1.7945340 1.8117989 1.8117989 1.8269739 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181139 0.227148 2.00000000 :BAN00039: 39 0.206403 0.284341 2.00000000 :BAN00040: 40 0.227586 0.285086 2.00000000 :BAN00041: 41 0.262444 0.316969 2.00000000 :BAN00042: 42 0.284542 0.352919 2.00000000 :BAN00043: 43 0.288440 0.387918 2.00000000 :BAN00044: 44 0.291036 0.398550 2.00000000 :BAN00045: 45 0.347620 0.422866 1.91123726 :BAN00046: 46 0.347620 0.422866 1.87355682 :BAN00047: 47 0.377552 0.508944 0.11835052 :BAN00048: 48 0.377751 0.523293 0.09685541 :BAN00049: 49 0.469260 0.615345 0.00000000 :BAN00050: 50 0.469260 0.615345 0.00000000 :BAN00051: 51 0.658950 0.741101 0.00000000 :BAN00052: 52 0.675967 0.760192 0.00000000 :BAN00053: 53 0.716593 0.785622 0.00000000 Energy to separate low and high energystates: -0.11224 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89906 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49435 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.062178 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4420 6.1917 0.0280 2.1278 4.3142 0.0000 1.3099 1.2599 1.1940 2.4278 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4462 0.0732 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1666 0.3789 0.1995 6.1185 0.3305 0.0219 0.2469 :VZZ001: EFG INSIDE SPHERE 1 = 1.094964 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.787910 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.590710.0137 0.0104 0.5469 1.0438 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0839 -0.3476 0.0107 -0.5226 9.9573 -2.1087 0.0003 -2.3621 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1772 1.5800 0.2035 0.0564 0.3122 0.0101 0.3285 :VZZ002: EFG INSIDE SPHERE 2 = -4.368354 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892686 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1836 0.0098 1.9025 3.8054 0.0000 0.0234 0.0320 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1425 0.0056 -0.9327 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0798 0.1780 0.1355 0.0089 0.0649 :VZZ003: EFG INSIDE SPHERE 3 = -0.032483 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346660 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3601 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1423 5.3196 0.0074 0.0096 0.1437 0.0019 0.1040 :VZZ004: EFG INSIDE SPHERE 4 = 1.325550 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.922276075 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.344178161 = 26.1816835294 sum_i Sigma_oo(i)*n(i)/2= 81.9681203029 *n/2= 82.0135069357 :EORB -0.686378730122 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385255755 Ry :2S 001: 2S -59.310685478 Ry :2PP001: 2P* -51.012787731 Ry :2P 001: 2P -50.095374136 Ry :3S 001: 3S -5.978968723 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.043 0.000 0.000 -618.043 :1S 002: 1S -860.212009467 Ry :2S 002: 2S -108.345171689 Ry :2PP002: 2P* -96.701622118 Ry :2P 002: 2P -94.014351240 Ry :3S 002: 3S -13.102576809 Ry :3PP002: 3P* -9.191553814 Ry :3P 002: 3P -8.822517372 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.204 0.000 0.000 97.204 :1S 003: 1S -289.310735707 Ry :2S 003: 2S -29.514790227 Ry :2PP003: 2P* -23.843434608 Ry :2P 003: 2P -23.572399044 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777353089 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.975109 0.000000 14883.114156 14889.089265 :RTO002: 2 39.002532 0.000000 34991.543719 35030.546251 :RTO003: 3 61.133435 0.000000 6037.071905 6098.205341 :RTO004: 4 23.386722 0.000000 439.213016 462.599738 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8210614 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0612441 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7870507 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8926856 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466600 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8277986 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0586037 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878510 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928865 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467595 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0020475 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007484 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001538 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000875 :DIS : CHARGE DISTANCE ( 0.0020475 for atom 1 spin 1) 0.0007593 :BIG check (qbig,qrms,qtot) 0.683D-03 0.773D-03 0.759D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95663 DISTAN 0.0002738 :CHARG: CLM CHARGE TOTAL 4.31733 DISTAN 0.0006077 :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.470D+01 :INFO : Number of Memory Steps 8 Skipping 312 :INFO : Reduction 11.3230 Expected 0.9851 Next 0.0733 All 13.5049 :INFO : Bounds 0.474D-01 0.200D+00 0.136D+01 0.474D-01 :DIRM : MEMORY 8/8 RESCALE 4.699 RED 11.323 PRED 0.985 NEXT 0.073 :INFO : DMIXM and Projections 0.474D-01 0.733D-01 :DIRP : |BROYD|= 0.665D-04 |PRATT|= 0.225D-03 ANGLE= 51.3 DEGREES :DIRB : |BROYD|= 0.213D-03 |PRATT|= 0.123D-02 ANGLE= 58.5 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8277916 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0586116 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878481 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928862 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467582 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.916753 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.329 0.000 0.000 174.329 partial forces :FOR003: 3.ATOM 3.009 0.000 0.000 -3.009 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.329 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.009 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.329000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.009000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE796:796. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39259E+00 :EFG001: EFG = 0.91359 *10**21 V / m**2 V20 TOT/SRF= 0.79119 -0.02323 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.45680 0.00000 0.00000 -0.45680 0.00000 0.00000 0.00000 -0.45680 0.00000 0.00000 -0.45680 0.00000 0.00000 0.00000 0.91359 0.00000 0.00000 0.91359 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17758E+00 :EFG002: EFG = -4.42687 *10**21 V / m**2 V20 TOT/SRF= -3.83379 -0.01405 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21344 0.00000 0.00000 2.21344 0.00000 0.00000 0.00000 2.21344 0.00000 0.00000 2.21344 0.00000 0.00000 0.00000 -4.42687 0.00000 0.00000 -4.42687 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10532E+00 :EFG003: EFG = -0.04193 *10**21 V / m**2 V20 TOT/SRF= -0.03631 -0.01077 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02097 0.00000 0.00000 0.02097 0.00000 0.00000 0.00000 0.02097 0.00000 0.00000 0.02097 0.00000 0.00000 0.00000 -0.04193 0.00000 0.00000 -0.04193 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51433E+00 :EFG004: EFG = 1.30448 *10**21 V / m**2 V20 TOT/SRF= 1.12972 -0.01522 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65224 0.00000 0.00000 -0.65224 0.00000 0.00000 0.00000 -0.65224 0.00000 0.00000 -0.65224 0.00000 0.00000 0.00000 1.30448 0.00000 0.00000 1.30448 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 792.141 0.000 0.000 792.141 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.154 0.000 0.000 -100.154 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154834E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154834E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3893835E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3893835E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312453E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312453E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105046E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105046E-01 :DEN : DENSITY INTEGRALS = -7306.523438 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51853 0.20496 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28722 -0.51853 -0.76869 v5,v5c,v5x -0.51988 0.20496 -0.72483 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14893 0.74861 -0.59969 v5,v5c,v5x 0.14893 0.74861 -0.59969 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4909716 -3.4909716 -3.4845814 -3.4845814 -3.4813048 :EIG00006: -3.4798921 -2.5414141 -2.5386688 -2.1099562 -2.1097925 :EIG00011: -2.1089917 -2.1089913 -2.1086239 -2.1086239 -2.1085456 :EIG00016: -2.1085456 -2.1071560 -2.1071422 -1.3820285 -1.3256437 :EIG00021: -1.1457862 -1.1457862 -1.1417825 -1.1414749 -1.1414749 :EIG00026: -1.1167054 -0.4272769 -0.3423472 -0.0393859 -0.0393859 :EIG00031: -0.0338392 0.0032296 0.0698005 0.0698005 0.1104326 :EIG00036: 0.1568031 0.1957863 0.1957863 0.2383077 0.2828497 :EIG00041: 0.2828497 0.3503657 0.3762718 0.3985583 0.4223894 :EIG00046: 0.4223894 0.4445738 0.4999132 0.6153490 0.6153490 :EIG00051: 0.6699460 0.6776286 0.7193174 0.7198161 0.7793446 :EIG00056: 0.7976074 0.8167747 0.8668467 0.8668467 0.8748388 :EIG00061: 0.8778692 0.8778692 0.9235893 0.9292737 1.0158792 :EIG00066: 1.0246198 1.0246198 1.1679321 1.2417464 1.2549828 :EIG00071: 1.2549828 1.2789195 1.4460888 1.4484600 1.4513544 :EIG00076: 1.4513544 1.4624485 1.4624485 1.5029077 1.5633566 :EIG00081: 1.6046003 1.6794946 1.7254969 1.7284478 1.7284478 :EIG00086: 1.7945262 1.8118001 1.8118001 1.8269763 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181146 0.227153 2.00000000 :BAN00039: 39 0.206411 0.284348 2.00000000 :BAN00040: 40 0.227596 0.285090 2.00000000 :BAN00041: 41 0.262453 0.316982 2.00000000 :BAN00042: 42 0.284554 0.352928 2.00000000 :BAN00043: 43 0.288449 0.387922 2.00000000 :BAN00044: 44 0.291041 0.398566 2.00000000 :BAN00045: 45 0.347629 0.422875 1.91123995 :BAN00046: 46 0.347629 0.422875 1.87354093 :BAN00047: 47 0.377562 0.508950 0.11835286 :BAN00048: 48 0.377761 0.523299 0.09685448 :BAN00049: 49 0.469271 0.615349 0.00000000 :BAN00050: 50 0.469271 0.615349 0.00000000 :BAN00051: 51 0.658946 0.741101 0.00000000 :BAN00052: 52 0.675965 0.760190 0.00000000 :BAN00053: 53 0.716597 0.785621 0.00000000 Energy to separate low and high energystates: -0.11225 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89907 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49437 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.062109 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4420 6.1916 0.0280 2.1278 4.3142 0.0000 1.3099 1.2599 1.1940 2.4278 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4462 0.0732 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1666 0.3789 0.1995 6.1184 0.3306 0.0219 0.2469 :VZZ001: EFG INSIDE SPHERE 1 = 1.092672 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.787927 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.590710.0137 0.0104 0.5469 1.0438 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0839 -0.3476 0.0107 -0.5227 9.9573 -2.1087 0.0003 -2.3621 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1772 1.5800 0.2035 0.0564 0.3122 0.0101 0.3285 :VZZ002: EFG INSIDE SPHERE 2 = -4.368769 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892693 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1836 0.0098 1.9025 3.8054 0.0000 0.0234 0.0320 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1425 0.0056 -0.9327 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0798 0.1780 0.1355 0.0089 0.0649 :VZZ003: EFG INSIDE SPHERE 3 = -0.032514 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346667 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3601 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3414 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1423 5.3196 0.0074 0.0096 0.1437 0.0019 0.1040 :VZZ004: EFG INSIDE SPHERE 4 = 1.325416 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.922111929 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.344178161 = 26.1816835294 sum_i Sigma_oo(i)*n(i)/2= 81.9681203029 *n/2= 82.0135069357 :EORB -0.686378730122 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385249106 Ry :2S 001: 2S -59.310676837 Ry :2PP001: 2P* -51.012779382 Ry :2P 001: 2P -50.095365760 Ry :3S 001: 3S -5.978956907 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 617.925 0.000 0.000 -617.925 :1S 002: 1S -860.212007304 Ry :2S 002: 2S -108.345169382 Ry :2PP002: 2P* -96.701619829 Ry :2P 002: 2P -94.014348949 Ry :3S 002: 3S -13.102574269 Ry :3PP002: 3P* -9.191551270 Ry :3P 002: 3P -8.822514824 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.173 0.000 0.000 97.173 :1S 003: 1S -289.310742990 Ry :2S 003: 2S -29.514797204 Ry :2PP003: 2P* -23.843441623 Ry :2P 003: 2P -23.572406056 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777364821 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.975049 0.000000 14883.114228 14889.089277 :RTO002: 2 39.002491 0.000000 34991.543951 35030.546441 :RTO003: 3 61.133464 0.000000 6037.071884 6098.205348 :RTO004: 4 23.386735 0.000000 439.213016 462.599752 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8211369 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0611755 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7870671 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8926932 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466668 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8277916 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0586116 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878481 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928862 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467582 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0019950 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007304 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001482 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000816 :DIS : CHARGE DISTANCE ( 0.0019950 for atom 1 spin 1) 0.0007388 :BIG check (qbig,qrms,qtot) 0.665D-03 0.753D-03 0.739D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95662 DISTAN 0.0002684 :CHARG: CLM CHARGE TOTAL 4.31734 DISTAN 0.0005941 :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.472D+01 :INFO : Number of Memory Steps 8 Skipping 313 :INFO : Reduction 0.9790 Expected 0.0733 Next 0.0730 All 0.9778 :INFO : Bounds 0.485D-01 0.200D+00 0.137D+01 0.485D-01 :DIRM : MEMORY 8/8 RESCALE 4.720 RED 0.979 PRED 0.073 NEXT 0.073 :INFO : DMIXM and Projections 0.485D-01 0.730D-01 :DIRP : |BROYD|= 0.140D-03 |PRATT|= 0.226D-03 ANGLE= 133.0 DEGREES :DIRB : |BROYD|= 0.521D-03 |PRATT|= 0.123D-02 ANGLE= 123.6 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8278051 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0585962 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878545 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928864 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467604 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.916737 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.216 0.000 0.000 174.216 partial forces :FOR003: 3.ATOM 2.981 0.000 0.000 -2.981 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.216 partial forces :FCA003: 3.ATOM 0.000 0.000 -2.981 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.216000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -2.981000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE797:797. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39256E+00 :EFG001: EFG = 0.90943 *10**21 V / m**2 V20 TOT/SRF= 0.78759 -0.02327 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.45472 0.00000 0.00000 -0.45472 0.00000 0.00000 0.00000 -0.45472 0.00000 0.00000 -0.45472 0.00000 0.00000 0.00000 0.90943 0.00000 0.00000 0.90943 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17758E+00 :EFG002: EFG = -4.42829 *10**21 V / m**2 V20 TOT/SRF= -3.83502 -0.01405 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21415 0.00000 0.00000 2.21415 0.00000 0.00000 0.00000 2.21415 0.00000 0.00000 2.21415 0.00000 0.00000 0.00000 -4.42829 0.00000 0.00000 -4.42829 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10534E+00 :EFG003: EFG = -0.04204 *10**21 V / m**2 V20 TOT/SRF= -0.03641 -0.01076 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02102 0.00000 0.00000 0.02102 0.00000 0.00000 0.00000 0.02102 0.00000 0.00000 0.02102 0.00000 0.00000 0.00000 -0.04204 0.00000 0.00000 -0.04204 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51434E+00 :EFG004: EFG = 1.30440 *10**21 V / m**2 V20 TOT/SRF= 1.12964 -0.01521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65220 0.00000 0.00000 -0.65220 0.00000 0.00000 0.00000 -0.65220 0.00000 0.00000 -0.65220 0.00000 0.00000 0.00000 1.30440 0.00000 0.00000 1.30440 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 792.546 0.000 0.000 792.546 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.252 0.000 0.000 -100.252 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154569E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154569E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3893380E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3893380E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312498E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312498E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105044E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105044E-01 :DEN : DENSITY INTEGRALS = -7306.523015 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51857 0.20497 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28726 -0.51857 -0.76869 v5,v5c,v5x -0.51986 0.20497 -0.72484 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14893 0.74861 -0.59969 v5,v5c,v5x 0.14893 0.74861 -0.59969 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4910005 -3.4910005 -3.4846103 -3.4846103 -3.4813138 :EIG00006: -3.4799010 -2.5414026 -2.5386573 -2.1099600 -2.1097963 :EIG00011: -2.1089957 -2.1089952 -2.1086277 -2.1086277 -2.1085494 :EIG00016: -2.1085494 -2.1071596 -2.1071458 -1.3820104 -1.3256248 :EIG00021: -1.1457745 -1.1457745 -1.1417716 -1.1414632 -1.1414632 :EIG00026: -1.1166937 -0.4272882 -0.3423537 -0.0393677 -0.0393677 :EIG00031: -0.0338247 0.0032474 0.0698191 0.0698191 0.1104233 :EIG00036: 0.1567842 0.1957722 0.1957722 0.2382773 0.2828363 :EIG00041: 0.2828363 0.3503534 0.3762641 0.3985268 0.4223746 :EIG00046: 0.4223746 0.4445426 0.4999115 0.6153431 0.6153431 :EIG00051: 0.6699433 0.6776334 0.7193036 0.7198215 0.7793564 :EIG00056: 0.7976156 0.8167860 0.8668515 0.8668515 0.8748455 :EIG00061: 0.8778766 0.8778766 0.9235954 0.9292671 1.0158812 :EIG00066: 1.0246160 1.0246160 1.1679293 1.2417433 1.2549821 :EIG00071: 1.2549821 1.2789286 1.4460788 1.4484536 1.4513477 :EIG00076: 1.4513477 1.4624525 1.4624525 1.5029086 1.5633508 :EIG00081: 1.6046021 1.6794986 1.7254920 1.7284468 1.7284468 :EIG00086: 1.7945403 1.8117978 1.8117978 1.8269724 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181133 0.227143 2.00000000 :BAN00039: 39 0.206397 0.284336 2.00000000 :BAN00040: 40 0.227578 0.285083 2.00000000 :BAN00041: 41 0.262432 0.316957 2.00000000 :BAN00042: 42 0.284532 0.352914 2.00000000 :BAN00043: 43 0.288431 0.387915 2.00000000 :BAN00044: 44 0.291031 0.398534 2.00000000 :BAN00045: 45 0.347613 0.422860 1.91122979 :BAN00046: 46 0.347613 0.422860 1.87356862 :BAN00047: 47 0.377544 0.508940 0.11834435 :BAN00048: 48 0.377743 0.523288 0.09685724 :BAN00049: 49 0.469250 0.615343 0.00000000 :BAN00050: 50 0.469250 0.615343 0.00000000 :BAN00051: 51 0.658953 0.741101 0.00000000 :BAN00052: 52 0.675970 0.760193 0.00000000 :BAN00053: 53 0.716591 0.785624 0.00000000 Energy to separate low and high energystates: -0.11223 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89905 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49435 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.062239 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4420 6.1917 0.0280 2.1278 4.3142 0.0000 1.3099 1.2600 1.1940 2.4278 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4462 0.0732 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1666 0.3789 0.1995 6.1185 0.3305 0.0219 0.2469 :VZZ001: EFG INSIDE SPHERE 1 = 1.098310 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.787894 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.590710.0137 0.0104 0.5469 1.0438 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0839 -0.3476 0.0107 -0.5226 9.9573 -2.1087 0.0003 -2.3621 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1772 1.5800 0.2035 0.0564 0.3122 0.0101 0.3285 :VZZ002: EFG INSIDE SPHERE 2 = -4.368004 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892680 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1836 0.0098 1.9025 3.8054 0.0000 0.0234 0.0320 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1425 0.0056 -0.9327 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0798 0.1780 0.1355 0.0089 0.0649 :VZZ003: EFG INSIDE SPHERE 3 = -0.032452 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346654 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3601 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1423 5.3195 0.0074 0.0096 0.1437 0.0019 0.1040 :VZZ004: EFG INSIDE SPHERE 4 = 1.325657 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.922409033 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.344178161 = 26.1816835294 sum_i Sigma_oo(i)*n(i)/2= 81.9681203029 *n/2= 82.0135069357 :EORB -0.686378730122 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385259931 Ry :2S 001: 2S -59.310692042 Ry :2PP001: 2P* -51.012793949 Ry :2P 001: 2P -50.095380385 Ry :3S 001: 3S -5.978979000 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.129 0.000 0.000 -618.129 :1S 002: 1S -860.212010392 Ry :2S 002: 2S -108.345172724 Ry :2PP002: 2P* -96.701623140 Ry :2P 002: 2P -94.014352264 Ry :3S 002: 3S -13.102577952 Ry :3PP002: 3P* -9.191554961 Ry :3P 002: 3P -8.822518522 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.224 0.000 0.000 97.224 :1S 003: 1S -289.310730002 Ry :2S 003: 2S -29.514784810 Ry :2PP003: 2P* -23.843429158 Ry :2P 003: 2P -23.572393596 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777343453 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.975166 0.000000 14883.114072 14889.089238 :RTO002: 2 39.002551 0.000000 34991.543539 35030.546090 :RTO003: 3 61.133414 0.000000 6037.071921 6098.205334 :RTO004: 4 23.386711 0.000000 439.213015 462.599726 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8209959 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0613052 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7870340 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8926794 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466544 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8278051 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0585962 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878545 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928864 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467604 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0020950 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007672 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001582 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000923 :DIS : CHARGE DISTANCE ( 0.0020950 for atom 1 spin 1) 0.0007782 :BIG check (qbig,qrms,qtot) 0.698D-03 0.791D-03 0.778D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95663 DISTAN 0.0002800 :CHARG: CLM CHARGE TOTAL 4.31733 DISTAN 0.0006222 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.474D+01 :INFO : Number of Memory Steps 8 Skipping 314 :INFO : Reduction 1.0453 Expected 0.0730 Next 0.0426 All 1.0471 :INFO : Bounds 0.463D-01 0.200D+00 0.235D+01 0.463D-01 :DIRM : MEMORY 8/8 RESCALE 4.740 RED 1.045 PRED 0.073 NEXT 0.043 :INFO : DMIXM and Projections 0.463D-01 0.426D-01 :DIRP : |BROYD|= 0.391D-03 |PRATT|= 0.227D-03 ANGLE= 131.5 DEGREES :DIRB : |BROYD|= 0.112D-02 |PRATT|= 0.123D-02 ANGLE= 107.8 DEGREES MSEC1 MIXING SCHEME WITH 0.046 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8278411 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0585690 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878636 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928862 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467606 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.916767 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.417 0.000 0.000 174.417 partial forces :FOR003: 3.ATOM 3.028 0.000 0.000 -3.028 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.417 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.028 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.417000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.028000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE798:798. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39252E+00 :EFG001: EFG = 0.90631 *10**21 V / m**2 V20 TOT/SRF= 0.78489 -0.02332 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.45316 0.00000 0.00000 -0.45316 0.00000 0.00000 0.00000 -0.45316 0.00000 0.00000 -0.45316 0.00000 0.00000 0.00000 0.90631 0.00000 0.00000 0.90631 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17756E+00 :EFG002: EFG = -4.43141 *10**21 V / m**2 V20 TOT/SRF= -3.83771 -0.01405 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21570 0.00000 0.00000 2.21570 0.00000 0.00000 0.00000 2.21570 0.00000 0.00000 2.21570 0.00000 0.00000 0.00000 -4.43141 0.00000 0.00000 -4.43141 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10536E+00 :EFG003: EFG = -0.04222 *10**21 V / m**2 V20 TOT/SRF= -0.03657 -0.01075 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02111 0.00000 0.00000 0.02111 0.00000 0.00000 0.00000 0.02111 0.00000 0.00000 0.02111 0.00000 0.00000 0.00000 -0.04222 0.00000 0.00000 -0.04222 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51438E+00 :EFG004: EFG = 1.30439 *10**21 V / m**2 V20 TOT/SRF= 1.12964 -0.01521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65220 0.00000 0.00000 -0.65220 0.00000 0.00000 0.00000 -0.65220 0.00000 0.00000 -0.65220 0.00000 0.00000 0.00000 1.30439 0.00000 0.00000 1.30439 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 793.440 0.000 0.000 793.440 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.381 0.000 0.000 -100.381 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153103E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153103E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3892416E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3892416E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312629E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312629E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105047E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105047E-01 :DEN : DENSITY INTEGRALS = -7306.523596 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51864 0.20501 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28732 -0.51864 -0.76868 v5,v5c,v5x -0.51983 0.20501 -0.72484 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14893 0.74861 -0.59968 v5,v5c,v5x 0.14893 0.74861 -0.59968 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4910268 -3.4910268 -3.4846365 -3.4846365 -3.4813213 :EIG00006: -3.4799085 -2.5413800 -2.5386348 -2.1099683 -2.1098046 :EIG00011: -2.1090039 -2.1090035 -2.1086361 -2.1086361 -2.1085578 :EIG00016: -2.1085578 -2.1071679 -2.1071541 -1.3819782 -1.3255912 :EIG00021: -1.1457512 -1.1457512 -1.1417509 -1.1414399 -1.1414399 :EIG00026: -1.1166718 -0.4273114 -0.3423672 -0.0393351 -0.0393351 :EIG00031: -0.0337983 0.0032798 0.0698522 0.0698522 0.1104077 :EIG00036: 0.1567587 0.1957519 0.1957519 0.2382404 0.2828152 :EIG00041: 0.2828152 0.3503379 0.3762562 0.3984935 0.4223555 :EIG00046: 0.4223555 0.4445113 0.4999108 0.6153379 0.6153379 :EIG00051: 0.6699372 0.6776445 0.7192866 0.7198316 0.7793803 :EIG00056: 0.7976319 0.8168090 0.8668615 0.8668615 0.8748586 :EIG00061: 0.8778915 0.8778915 0.9236069 0.9292565 1.0158845 :EIG00066: 1.0246105 1.0246105 1.1679267 1.2417383 1.2549819 :EIG00071: 1.2549819 1.2789465 1.4460638 1.4484405 1.4513373 :EIG00076: 1.4513373 1.4624606 1.4624606 1.5029119 1.5633390 :EIG00081: 1.6046049 1.6795060 1.7254827 1.7284455 1.7284455 :EIG00086: 1.7945669 1.8117950 1.8117950 1.8269637 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181111 0.227128 2.00000000 :BAN00039: 39 0.206377 0.284321 2.00000000 :BAN00040: 40 0.227552 0.285075 2.00000000 :BAN00041: 41 0.262398 0.316927 2.00000000 :BAN00042: 42 0.284503 0.352896 2.00000000 :BAN00043: 43 0.288409 0.387909 2.00000000 :BAN00044: 44 0.291011 0.398501 2.00000000 :BAN00045: 45 0.347594 0.422841 1.91122198 :BAN00046: 46 0.347594 0.422841 1.87359663 :BAN00047: 47 0.377525 0.508930 0.11832412 :BAN00048: 48 0.377724 0.523277 0.09685728 :BAN00049: 49 0.469228 0.615338 0.00000000 :BAN00050: 50 0.469228 0.615338 0.00000000 :BAN00051: 51 0.658966 0.741103 0.00000000 :BAN00052: 52 0.675981 0.760200 0.00000000 :BAN00053: 53 0.716578 0.785632 0.00000000 Energy to separate low and high energystates: -0.11220 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89903 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49432 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.062366 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4420 6.1918 0.0280 2.1278 4.3142 0.0000 1.3099 1.2601 1.1941 2.4278 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4462 0.0732 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1666 0.3789 0.1995 6.1186 0.3305 0.0219 0.2468 :VZZ001: EFG INSIDE SPHERE 1 = 1.103518 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.787871 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.590610.0137 0.0104 0.5469 1.0438 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0839 -0.3476 0.0107 -0.5226 9.9573 -2.1087 0.0003 -2.3621 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1772 1.5799 0.2035 0.0564 0.3122 0.0101 0.3285 :VZZ002: EFG INSIDE SPHERE 2 = -4.367323 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892659 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1836 0.0098 1.9025 3.8054 0.0000 0.0234 0.0320 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1424 0.0056 -0.9327 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0798 0.1780 0.1355 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.032322 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346637 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3601 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1423 5.3195 0.0074 0.0096 0.1437 0.0019 0.1040 :VZZ004: EFG INSIDE SPHERE 4 = 1.326001 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.922527835 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.344178161 = 26.1816835294 sum_i Sigma_oo(i)*n(i)/2= 81.9681203029 *n/2= 82.0135069357 :EORB -0.686378730122 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385229157 Ry :2S 001: 2S -59.310675368 Ry :2PP001: 2P* -51.012774969 Ry :2P 001: 2P -50.095361618 Ry :3S 001: 3S -5.978997355 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.565 0.000 0.000 -618.565 :1S 002: 1S -860.212013713 Ry :2S 002: 2S -108.345177671 Ry :2PP002: 2P* -96.701627841 Ry :2P 002: 2P -94.014356999 Ry :3S 002: 3S -13.102585913 Ry :3PP002: 3P* -9.191562951 Ry :3P 002: 3P -8.822526568 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.294 0.000 0.000 97.294 :1S 003: 1S -289.310711892 Ry :2S 003: 2S -29.514764261 Ry :2PP003: 2P* -23.843408866 Ry :2P 003: 2P -23.572373286 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777306993 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.975397 0.000000 14883.113404 14889.088801 :RTO002: 2 39.002745 0.000000 34991.542457 35030.545202 :RTO003: 3 61.133342 0.000000 6037.072067 6098.205409 :RTO004: 4 23.386681 0.000000 439.213013 462.599694 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8208657 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0614319 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7870111 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8926585 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466367 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8278411 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0585690 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878636 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928862 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467606 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0021659 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007945 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001738 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001043 :DIS : CHARGE DISTANCE ( 0.0021659 for atom 1 spin 1) 0.0008096 :BIG check (qbig,qrms,qtot) 0.722D-03 0.819D-03 0.810D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95666 DISTAN 0.0003025 :CHARG: CLM CHARGE TOTAL 4.31733 DISTAN 0.0006431 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.474D+01 :INFO : Number of Memory Steps 8 Skipping 315 :INFO : Reduction 1.0572 Expected 0.0426 Next 0.0391 All 1.0353 :INFO : Bounds 0.447D-01 0.200D+00 0.255D+01 0.447D-01 :DIRM : MEMORY 8/8 RESCALE 4.744 RED 1.057 PRED 0.043 NEXT 0.039 :INFO : DMIXM and Projections 0.447D-01 0.391D-01 :DIRP : |BROYD|= 0.978D-04 |PRATT|= 0.237D-03 ANGLE= 115.3 DEGREES :DIRB : |BROYD|= 0.175D-03 |PRATT|= 0.123D-02 ANGLE= 85.2 DEGREES MSEC1 MIXING SCHEME WITH 0.045 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8278472 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0585665 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878643 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928857 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467598 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.916798 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.875 0.000 0.000 174.875 partial forces :FOR003: 3.ATOM 3.087 0.000 0.000 -3.087 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.875 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.087 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.875000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.087000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE799:799. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39252E+00 :EFG001: EFG = 0.90720 *10**21 V / m**2 V20 TOT/SRF= 0.78566 -0.02332 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.45360 0.00000 0.00000 -0.45360 0.00000 0.00000 0.00000 -0.45360 0.00000 0.00000 -0.45360 0.00000 0.00000 0.00000 0.90720 0.00000 0.00000 0.90720 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17756E+00 :EFG002: EFG = -4.43190 *10**21 V / m**2 V20 TOT/SRF= -3.83814 -0.01405 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21595 0.00000 0.00000 2.21595 0.00000 0.00000 0.00000 2.21595 0.00000 0.00000 2.21595 0.00000 0.00000 0.00000 -4.43190 0.00000 0.00000 -4.43190 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10536E+00 :EFG003: EFG = -0.04226 *10**21 V / m**2 V20 TOT/SRF= -0.03660 -0.01075 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02113 0.00000 0.00000 0.02113 0.00000 0.00000 0.00000 0.02113 0.00000 0.00000 0.02113 0.00000 0.00000 0.00000 -0.04226 0.00000 0.00000 -0.04226 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51438E+00 :EFG004: EFG = 1.30441 *10**21 V / m**2 V20 TOT/SRF= 1.12966 -0.01521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65221 0.00000 0.00000 -0.65221 0.00000 0.00000 0.00000 -0.65221 0.00000 0.00000 -0.65221 0.00000 0.00000 0.00000 1.30441 0.00000 0.00000 1.30441 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 793.525 0.000 0.000 793.525 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.377 0.000 0.000 -100.377 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4152710E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4152710E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3892236E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3892236E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312665E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312665E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105048E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105048E-01 :DEN : DENSITY INTEGRALS = -7306.523890 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51864 0.20501 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28732 -0.51864 -0.76868 v5,v5c,v5x -0.51983 0.20501 -0.72484 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14893 0.74861 -0.59968 v5,v5c,v5x 0.14893 0.74861 -0.59968 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4910230 -3.4910230 -3.4846326 -3.4846326 -3.4813207 :EIG00006: -3.4799079 -2.5413785 -2.5386333 -2.1099688 -2.1098050 :EIG00011: -2.1090044 -2.1090039 -2.1086366 -2.1086366 -2.1085583 :EIG00016: -2.1085583 -2.1071684 -2.1071546 -1.3819764 -1.3255894 :EIG00021: -1.1457496 -1.1457496 -1.1417496 -1.1414383 -1.1414383 :EIG00026: -1.1166704 -0.4273129 -0.3423681 -0.0393333 -0.0393333 :EIG00031: -0.0337967 0.0032816 0.0698540 0.0698540 0.1104074 :EIG00036: 0.1567595 0.1957518 0.1957518 0.2382424 0.2828147 :EIG00041: 0.2828147 0.3503381 0.3762567 0.3984968 0.4223560 :EIG00046: 0.4223560 0.4445149 0.4999114 0.6153386 0.6153386 :EIG00051: 0.6699368 0.6776454 0.7192873 0.7198320 0.7793821 :EIG00056: 0.7976330 0.8168108 0.8668624 0.8668624 0.8748596 :EIG00061: 0.8778925 0.8778925 0.9236077 0.9292563 1.0158845 :EIG00066: 1.0246107 1.0246107 1.1679272 1.2417383 1.2549824 :EIG00071: 1.2549824 1.2789478 1.4460637 1.4484397 1.4513374 :EIG00076: 1.4513374 1.4624613 1.4624613 1.5029124 1.5633382 :EIG00081: 1.6046052 1.6795062 1.7254820 1.7284456 1.7284456 :EIG00086: 1.7945686 1.8117953 1.8117953 1.8269626 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181110 0.227128 2.00000000 :BAN00039: 39 0.206377 0.284322 2.00000000 :BAN00040: 40 0.227553 0.285076 2.00000000 :BAN00041: 41 0.262400 0.316929 2.00000000 :BAN00042: 42 0.284504 0.352897 2.00000000 :BAN00043: 43 0.288410 0.387909 2.00000000 :BAN00044: 44 0.291011 0.398504 2.00000000 :BAN00045: 45 0.347595 0.422841 1.91122493 :BAN00046: 46 0.347595 0.422841 1.87359483 :BAN00047: 47 0.377526 0.508931 0.11832382 :BAN00048: 48 0.377725 0.523277 0.09685642 :BAN00049: 49 0.469230 0.615339 0.00000000 :BAN00050: 50 0.469230 0.615339 0.00000000 :BAN00051: 51 0.658967 0.741103 0.00000000 :BAN00052: 52 0.675982 0.760200 0.00000000 :BAN00053: 53 0.716577 0.785632 0.00000000 Energy to separate low and high energystates: -0.11220 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89903 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49433 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.062352 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4420 6.1918 0.0280 2.1278 4.3142 0.0000 1.3099 1.2601 1.1941 2.4278 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4462 0.0732 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1666 0.3789 0.1995 6.1186 0.3305 0.0219 0.2468 :VZZ001: EFG INSIDE SPHERE 1 = 1.102573 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.787877 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.590610.0137 0.0104 0.5469 1.0438 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0839 -0.3476 0.0107 -0.5226 9.9573 -2.1087 0.0003 -2.3621 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1772 1.5799 0.2035 0.0564 0.3122 0.0101 0.3285 :VZZ002: EFG INSIDE SPHERE 2 = -4.367379 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892658 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1836 0.0098 1.9025 3.8054 0.0000 0.0234 0.0320 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1424 0.0056 -0.9327 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0798 0.1780 0.1355 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.032317 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346636 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3601 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1423 5.3195 0.0074 0.0096 0.1437 0.0019 0.1040 :VZZ004: EFG INSIDE SPHERE 4 = 1.326007 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.922442500 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.344178161 = 26.1816835294 sum_i Sigma_oo(i)*n(i)/2= 81.9681203029 *n/2= 82.0135069357 :EORB -0.686378730122 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385218756 Ry :2S 001: 2S -59.310666929 Ry :2PP001: 2P* -51.012766199 Ry :2P 001: 2P -50.095352879 Ry :3S 001: 3S -5.978994266 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.600 0.000 0.000 -618.600 :1S 002: 1S -860.212013269 Ry :2S 002: 2S -108.345177512 Ry :2PP002: 2P* -96.701627643 Ry :2P 002: 2P -94.014356807 Ry :3S 002: 3S -13.102586307 Ry :3PP002: 3P* -9.191563351 Ry :3P 002: 3P -8.822526978 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.293 0.000 0.000 97.293 :1S 003: 1S -289.310711703 Ry :2S 003: 2S -29.514763440 Ry :2PP003: 2P* -23.843408113 Ry :2P 003: 2P -23.572372529 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777305161 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.975408 0.000000 14883.113300 14889.088708 :RTO002: 2 39.002773 0.000000 34991.542170 35030.544942 :RTO003: 3 61.133341 0.000000 6037.072108 6098.205449 :RTO004: 4 23.386681 0.000000 439.213014 462.599695 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8208818 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0614183 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7870171 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8926582 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466364 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8278472 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0585665 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878643 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928857 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467598 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0021504 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007887 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001737 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001040 :DIS : CHARGE DISTANCE ( 0.0021504 for atom 1 spin 1) 0.0008042 :BIG check (qbig,qrms,qtot) 0.717D-03 0.813D-03 0.804D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95668 DISTAN 0.0003045 :CHARG: CLM CHARGE TOTAL 4.31733 DISTAN 0.0006386 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.474D+01 :INFO : Number of Memory Steps 8 Skipping 316 :INFO : Reduction 0.9998 Expected 0.0391 Next 0.0362 All 0.9936 :INFO : Bounds 0.450D-01 0.200D+00 0.276D+01 0.450D-01 :DIRM : MEMORY 8/8 RESCALE 4.744 RED 1.000 PRED 0.039 NEXT 0.036 :INFO : DMIXM and Projections 0.450D-01 0.362D-01 :DIRP : |BROYD|= 0.193D-03 |PRATT|= 0.240D-03 ANGLE= 108.0 DEGREES :DIRB : |BROYD|= 0.270D-03 |PRATT|= 0.123D-02 ANGLE= 100.3 DEGREES MSEC1 MIXING SCHEME WITH 0.045 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8278553 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0585625 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878684 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928831 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467584 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.916795 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.925 0.000 0.000 174.925 partial forces :FOR003: 3.ATOM 3.084 0.000 0.000 -3.084 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.925 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.084 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.925000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.084000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE800:800. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39253E+00 :EFG001: EFG = 0.90766 *10**21 V / m**2 V20 TOT/SRF= 0.78605 -0.02331 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.45383 0.00000 0.00000 -0.45383 0.00000 0.00000 0.00000 -0.45383 0.00000 0.00000 -0.45383 0.00000 0.00000 0.00000 0.90766 0.00000 0.00000 0.90766 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17756E+00 :EFG002: EFG = -4.43311 *10**21 V / m**2 V20 TOT/SRF= -3.83918 -0.01405 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21655 0.00000 0.00000 2.21655 0.00000 0.00000 0.00000 2.21655 0.00000 0.00000 2.21655 0.00000 0.00000 0.00000 -4.43311 0.00000 0.00000 -4.43311 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10535E+00 :EFG003: EFG = -0.04237 *10**21 V / m**2 V20 TOT/SRF= -0.03669 -0.01075 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02118 0.00000 0.00000 0.02118 0.00000 0.00000 0.00000 0.02118 0.00000 0.00000 0.02118 0.00000 0.00000 0.00000 -0.04237 0.00000 0.00000 -0.04237 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51437E+00 :EFG004: EFG = 1.30441 *10**21 V / m**2 V20 TOT/SRF= 1.12965 -0.01521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65221 0.00000 0.00000 -0.65221 0.00000 0.00000 0.00000 -0.65221 0.00000 0.00000 -0.65221 0.00000 0.00000 0.00000 1.30441 0.00000 0.00000 1.30441 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 793.419 0.000 0.000 793.419 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.332 0.000 0.000 -100.332 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4152102E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4152102E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3891710E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3891710E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312755E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312755E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105051E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105051E-01 :DEN : DENSITY INTEGRALS = -7306.524008 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51863 0.20500 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28732 -0.51863 -0.76869 v5,v5c,v5x -0.51984 0.20500 -0.72484 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14893 0.74861 -0.59968 v5,v5c,v5x 0.14893 0.74861 -0.59968 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4910189 -3.4910189 -3.4846286 -3.4846286 -3.4813186 :EIG00006: -3.4799058 -2.5413820 -2.5386368 -2.1099649 -2.1098012 :EIG00011: -2.1090005 -2.1090000 -2.1086326 -2.1086326 -2.1085542 :EIG00016: -2.1085542 -2.1071642 -2.1071504 -1.3819808 -1.3255939 :EIG00021: -1.1457531 -1.1457531 -1.1417528 -1.1414418 -1.1414418 :EIG00026: -1.1166738 -0.4273081 -0.3423649 -0.0393378 -0.0393378 :EIG00031: -0.0338001 0.0032772 0.0698496 0.0698496 0.1104111 :EIG00036: 0.1567646 0.1957561 0.1957561 0.2382485 0.2828190 :EIG00041: 0.2828190 0.3503407 0.3762585 0.3985022 0.4223601 :EIG00046: 0.4223601 0.4445200 0.4999126 0.6153403 0.6153403 :EIG00051: 0.6699381 0.6776435 0.7192896 0.7198303 0.7793788 :EIG00056: 0.7976303 0.8168077 0.8668614 0.8668614 0.8748583 :EIG00061: 0.8778907 0.8778907 0.9236065 0.9292590 1.0158842 :EIG00066: 1.0246126 1.0246126 1.1679281 1.2417401 1.2549837 :EIG00071: 1.2549837 1.2789458 1.4460671 1.4484430 1.4513405 :EIG00076: 1.4513405 1.4624607 1.4624607 1.5029121 1.5633401 :EIG00081: 1.6046051 1.6795046 1.7254825 1.7284463 1.7284463 :EIG00086: 1.7945643 1.8117968 1.8117968 1.8269628 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181115 0.227131 2.00000000 :BAN00039: 39 0.206381 0.284325 2.00000000 :BAN00040: 40 0.227558 0.285078 2.00000000 :BAN00041: 41 0.262406 0.316934 2.00000000 :BAN00042: 42 0.284509 0.352900 2.00000000 :BAN00043: 43 0.288413 0.387911 2.00000000 :BAN00044: 44 0.291015 0.398509 2.00000000 :BAN00045: 45 0.347598 0.422845 1.91122772 :BAN00046: 46 0.347598 0.422845 1.87359416 :BAN00047: 47 0.377530 0.508933 0.11833098 :BAN00048: 48 0.377729 0.523280 0.09685882 :BAN00049: 49 0.469234 0.615340 0.00000000 :BAN00050: 50 0.469234 0.615340 0.00000000 :BAN00051: 51 0.658964 0.741103 0.00000000 :BAN00052: 52 0.675980 0.760199 0.00000000 :BAN00053: 53 0.716579 0.785632 0.00000000 Energy to separate low and high energystates: -0.11220 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89904 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49433 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.062334 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4420 6.1918 0.0280 2.1278 4.3142 0.0000 1.3099 1.2601 1.1941 2.4278 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4462 0.0732 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1666 0.3789 0.1995 6.1186 0.3305 0.0219 0.2468 :VZZ001: EFG INSIDE SPHERE 1 = 1.102049 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.787879 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.590610.0137 0.0104 0.5469 1.0438 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0839 -0.3476 0.0107 -0.5226 9.9573 -2.1087 0.0003 -2.3621 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1772 1.5799 0.2035 0.0564 0.3122 0.0101 0.3285 :VZZ002: EFG INSIDE SPHERE 2 = -4.367407 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892662 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1836 0.0098 1.9025 3.8054 0.0000 0.0234 0.0320 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1424 0.0056 -0.9327 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0798 0.1780 0.1355 0.0089 0.0649 :VZZ003: EFG INSIDE SPHERE 3 = -0.032356 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346638 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3601 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1423 5.3195 0.0074 0.0096 0.1437 0.0019 0.1040 :VZZ004: EFG INSIDE SPHERE 4 = 1.325972 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.922329672 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.344178161 = 26.1816835294 sum_i Sigma_oo(i)*n(i)/2= 81.9681203029 *n/2= 82.0135069357 :EORB -0.686378730122 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385221786 Ry :2S 001: 2S -59.310669745 Ry :2PP001: 2P* -51.012769155 Ry :2P 001: 2P -50.095355821 Ry :3S 001: 3S -5.978991181 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.520 0.000 0.000 -618.520 :1S 002: 1S -860.212010190 Ry :2S 002: 2S -108.345174183 Ry :2PP002: 2P* -96.701624385 Ry :2P 002: 2P -94.014353540 Ry :3S 002: 3S -13.102582289 Ry :3PP002: 3P* -9.191559332 Ry :3P 002: 3P -8.822522947 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.270 0.000 0.000 97.270 :1S 003: 1S -289.310713923 Ry :2S 003: 2S -29.514766607 Ry :2PP003: 2P* -23.843411177 Ry :2P 003: 2P -23.572375599 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777309254 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.975363 0.000000 14883.113358 14889.088721 :RTO002: 2 39.002731 0.000000 34991.541428 35030.544159 :RTO003: 3 61.133353 0.000000 6037.072184 6098.205537 :RTO004: 4 23.386683 0.000000 439.213015 462.599698 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8209019 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0614004 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7870190 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8926622 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466384 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8278553 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0585625 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878684 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928831 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467584 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0021444 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007898 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001683 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001035 :DIS : CHARGE DISTANCE ( 0.0021444 for atom 1 spin 1) 0.0008015 :BIG check (qbig,qrms,qtot) 0.715D-03 0.811D-03 0.802D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95675 DISTAN 0.0003068 :CHARG: CLM CHARGE TOTAL 4.31733 DISTAN 0.0006383 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.474D+01 :INFO : Number of Memory Steps 8 Skipping 317 :INFO : Reduction 1.0036 Expected 0.0362 Next 0.0353 All 0.9998 :INFO : Bounds 0.450D-01 0.200D+00 0.283D+01 0.450D-01 :DIRM : MEMORY 8/8 RESCALE 4.743 RED 1.004 PRED 0.036 NEXT 0.035 :INFO : DMIXM and Projections 0.450D-01 0.353D-01 :DIRP : |BROYD|= 0.101D-03 |PRATT|= 0.242D-03 ANGLE= 122.9 DEGREES :DIRB : |BROYD|= 0.187D-03 |PRATT|= 0.123D-02 ANGLE= 125.0 DEGREES MSEC1 MIXING SCHEME WITH 0.045 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8278629 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0585570 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878716 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928820 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467578 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.916792 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.899 0.000 0.000 174.899 partial forces :FOR003: 3.ATOM 3.062 0.000 0.000 -3.062 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.899 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.062 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.899000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.062000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE801:801. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39253E+00 :EFG001: EFG = 0.90694 *10**21 V / m**2 V20 TOT/SRF= 0.78543 -0.02331 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.45347 0.00000 0.00000 -0.45347 0.00000 0.00000 0.00000 -0.45347 0.00000 0.00000 -0.45347 0.00000 0.00000 0.00000 0.90694 0.00000 0.00000 0.90694 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17756E+00 :EFG002: EFG = -4.43396 *10**21 V / m**2 V20 TOT/SRF= -3.83992 -0.01405 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21698 0.00000 0.00000 2.21698 0.00000 0.00000 0.00000 2.21698 0.00000 0.00000 2.21698 0.00000 0.00000 0.00000 -4.43396 0.00000 0.00000 -4.43396 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10536E+00 :EFG003: EFG = -0.04242 *10**21 V / m**2 V20 TOT/SRF= -0.03674 -0.01076 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02121 0.00000 0.00000 0.02121 0.00000 0.00000 0.00000 0.02121 0.00000 0.00000 0.02121 0.00000 0.00000 0.00000 -0.04242 0.00000 0.00000 -0.04242 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51437E+00 :EFG004: EFG = 1.30441 *10**21 V / m**2 V20 TOT/SRF= 1.12965 -0.01521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65220 0.00000 0.00000 -0.65220 0.00000 0.00000 0.00000 -0.65220 0.00000 0.00000 -0.65220 0.00000 0.00000 0.00000 1.30441 0.00000 0.00000 1.30441 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 793.434 0.000 0.000 793.434 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.325 0.000 0.000 -100.325 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4151769E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4151769E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3891382E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3891382E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312801E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312801E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105053E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105053E-01 :DEN : DENSITY INTEGRALS = -7306.523942 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51863 0.20500 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28732 -0.51863 -0.76869 v5,v5c,v5x -0.51984 0.20500 -0.72484 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14893 0.74861 -0.59968 v5,v5c,v5x 0.14893 0.74861 -0.59968 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4910237 -3.4910237 -3.4846334 -3.4846334 -3.4813199 :EIG00006: -3.4799071 -2.5413814 -2.5386361 -2.1099637 -2.1098000 :EIG00011: -2.1089992 -2.1089987 -2.1086312 -2.1086312 -2.1085528 :EIG00016: -2.1085528 -2.1071628 -2.1071490 -1.3819797 -1.3255928 :EIG00021: -1.1457525 -1.1457525 -1.1417521 -1.1414412 -1.1414412 :EIG00026: -1.1166731 -0.4273080 -0.3423645 -0.0393368 -0.0393368 :EIG00031: -0.0337993 0.0032782 0.0698506 0.0698506 0.1104108 :EIG00036: 0.1567627 0.1957551 0.1957551 0.2382445 0.2828183 :EIG00041: 0.2828183 0.3503392 0.3762575 0.3984974 0.4223587 :EIG00046: 0.4223587 0.4445153 0.4999127 0.6153398 0.6153398 :EIG00051: 0.6699382 0.6776436 0.7192878 0.7198306 0.7793796 :EIG00056: 0.7976307 0.8168084 0.8668617 0.8668617 0.8748590 :EIG00061: 0.8778912 0.8778912 0.9236071 0.9292588 1.0158846 :EIG00066: 1.0246126 1.0246126 1.1679277 1.2417403 1.2549841 :EIG00071: 1.2549841 1.2789466 1.4460666 1.4484435 1.4513405 :EIG00076: 1.4513405 1.4624612 1.4624612 1.5029121 1.5633398 :EIG00081: 1.6046053 1.6795047 1.7254819 1.7284465 1.7284465 :EIG00086: 1.7945648 1.8117971 1.8117971 1.8269624 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181114 0.227131 2.00000000 :BAN00039: 39 0.206380 0.284324 2.00000000 :BAN00040: 40 0.227556 0.285078 2.00000000 :BAN00041: 41 0.262402 0.316931 2.00000000 :BAN00042: 42 0.284507 0.352898 2.00000000 :BAN00043: 43 0.288411 0.387910 2.00000000 :BAN00044: 44 0.291015 0.398505 2.00000000 :BAN00045: 45 0.347596 0.422844 1.91122618 :BAN00046: 46 0.347596 0.422844 1.87359953 :BAN00047: 47 0.377528 0.508932 0.11833192 :BAN00048: 48 0.377727 0.523279 0.09686020 :BAN00049: 49 0.469231 0.615340 0.00000000 :BAN00050: 50 0.469231 0.615340 0.00000000 :BAN00051: 51 0.658965 0.741103 0.00000000 :BAN00052: 52 0.675980 0.760199 0.00000000 :BAN00053: 53 0.716579 0.785632 0.00000000 Energy to separate low and high energystates: -0.11220 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89903 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49433 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.062357 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4420 6.1918 0.0280 2.1278 4.3142 0.0000 1.3099 1.2601 1.1941 2.4278 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4462 0.0732 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1666 0.3789 0.1995 6.1186 0.3305 0.0219 0.2468 :VZZ001: EFG INSIDE SPHERE 1 = 1.103070 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.787871 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.590610.0137 0.0104 0.5469 1.0438 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0839 -0.3476 0.0107 -0.5226 9.9573 -2.1087 0.0003 -2.3621 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1772 1.5799 0.2035 0.0564 0.3122 0.0101 0.3285 :VZZ002: EFG INSIDE SPHERE 2 = -4.367273 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892661 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1836 0.0098 1.9025 3.8054 0.0000 0.0234 0.0320 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1424 0.0056 -0.9327 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0798 0.1780 0.1355 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.032359 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346637 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3601 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1423 5.3195 0.0074 0.0096 0.1437 0.0019 0.1040 :VZZ004: EFG INSIDE SPHERE 4 = 1.325999 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.922357574 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.344178161 = 26.1816835294 sum_i Sigma_oo(i)*n(i)/2= 81.9681203029 *n/2= 82.0135069357 :EORB -0.686378730122 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385226072 Ry :2S 001: 2S -59.310674844 Ry :2PP001: 2P* -51.012774186 Ry :2P 001: 2P -50.095360859 Ry :3S 001: 3S -5.978994938 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.516 0.000 0.000 -618.516 :1S 002: 1S -860.212009113 Ry :2S 002: 2S -108.345173058 Ry :2PP002: 2P* -96.701623284 Ry :2P 002: 2P -94.014352437 Ry :3S 002: 3S -13.102580888 Ry :3PP002: 3P* -9.191557931 Ry :3P 002: 3P -8.822521542 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.267 0.000 0.000 97.267 :1S 003: 1S -289.310712627 Ry :2S 003: 2S -29.514765769 Ry :2PP003: 2P* -23.843410287 Ry :2P 003: 2P -23.572374712 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777307765 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.975369 0.000000 14883.113360 14889.088728 :RTO002: 2 39.002717 0.000000 34991.541058 35030.543775 :RTO003: 3 61.133349 0.000000 6037.072221 6098.205570 :RTO004: 4 23.386680 0.000000 439.213016 462.599696 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8208768 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0614231 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7870112 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8926610 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466373 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8278629 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0585570 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878716 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928820 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467578 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0021669 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008000 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001683 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001047 :DIS : CHARGE DISTANCE ( 0.0021669 for atom 1 spin 1) 0.0008100 :BIG check (qbig,qrms,qtot) 0.722D-03 0.820D-03 0.810D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95678 DISTAN 0.0003109 :CHARG: CLM CHARGE TOTAL 4.31733 DISTAN 0.0006453 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.474D+01 :INFO : Number of Memory Steps 8 Skipping 318 :INFO : Reduction 1.0121 Expected 0.0353 Next 0.0307 All 1.0110 :INFO : Bounds 0.445D-01 0.200D+00 0.326D+01 0.445D-01 :DIRM : MEMORY 8/8 RESCALE 4.742 RED 1.012 PRED 0.035 NEXT 0.031 :INFO : DMIXM and Projections 0.445D-01 0.307D-01 :DIRP : |BROYD|= 0.244D-03 |PRATT|= 0.242D-03 ANGLE= 147.0 DEGREES :DIRB : |BROYD|= 0.998D-03 |PRATT|= 0.123D-02 ANGLE= 129.8 DEGREES MSEC1 MIXING SCHEME WITH 0.045 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8279025 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0585315 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878811 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928825 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467537 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.916798 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.918 0.000 0.000 174.918 partial forces :FOR003: 3.ATOM 3.058 0.000 0.000 -3.058 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.918 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.058 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.918000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.058000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE802:802. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39251E+00 :EFG001: EFG = 0.90281 *10**21 V / m**2 V20 TOT/SRF= 0.78186 -0.02335 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.45141 0.00000 0.00000 -0.45141 0.00000 0.00000 0.00000 -0.45141 0.00000 0.00000 -0.45141 0.00000 0.00000 0.00000 0.90281 0.00000 0.00000 0.90281 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17756E+00 :EFG002: EFG = -4.43614 *10**21 V / m**2 V20 TOT/SRF= -3.84181 -0.01404 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21807 0.00000 0.00000 2.21807 0.00000 0.00000 0.00000 2.21807 0.00000 0.00000 2.21807 0.00000 0.00000 0.00000 -4.43614 0.00000 0.00000 -4.43614 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10536E+00 :EFG003: EFG = -0.04226 *10**21 V / m**2 V20 TOT/SRF= -0.03660 -0.01075 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02113 0.00000 0.00000 0.02113 0.00000 0.00000 0.00000 0.02113 0.00000 0.00000 0.02113 0.00000 0.00000 0.00000 -0.04226 0.00000 0.00000 -0.04226 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51438E+00 :EFG004: EFG = 1.30451 *10**21 V / m**2 V20 TOT/SRF= 1.12974 -0.01522 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65226 0.00000 0.00000 -0.65226 0.00000 0.00000 0.00000 -0.65226 0.00000 0.00000 -0.65226 0.00000 0.00000 0.00000 1.30451 0.00000 0.00000 1.30451 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 793.536 0.000 0.000 793.536 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.301 0.000 0.000 -100.301 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4151011E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4151011E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3890768E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3890768E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312807E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312807E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105071E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105071E-01 :DEN : DENSITY INTEGRALS = -7306.523305 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51868 0.20501 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28736 -0.51868 -0.76868 v5,v5c,v5x -0.51983 0.20501 -0.72484 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14893 0.74861 -0.59968 v5,v5c,v5x 0.14893 0.74861 -0.59968 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4910578 -3.4910578 -3.4846675 -3.4846675 -3.4813334 :EIG00006: -3.4799206 -2.5413729 -2.5386277 -2.1099614 -2.1097977 :EIG00011: -2.1089971 -2.1089966 -2.1086292 -2.1086292 -2.1085508 :EIG00016: -2.1085508 -2.1071607 -2.1071469 -1.3819731 -1.3255864 :EIG00021: -1.1457436 -1.1457436 -1.1417446 -1.1414323 -1.1414323 :EIG00026: -1.1166657 -0.4273148 -0.3423663 -0.0393300 -0.0393300 :EIG00031: -0.0337942 0.0032853 0.0698571 0.0698571 0.1104013 :EIG00036: 0.1567420 0.1957414 0.1957414 0.2382109 0.2828070 :EIG00041: 0.2828070 0.3503246 0.3762475 0.3984610 0.4223430 :EIG00046: 0.4223430 0.4444797 0.4999102 0.6153350 0.6153350 :EIG00051: 0.6699371 0.6776475 0.7192743 0.7198364 0.7793887 :EIG00056: 0.7976366 0.8168176 0.8668643 0.8668643 0.8748638 :EIG00061: 0.8778970 0.8778970 0.9236097 0.9292524 1.0158873 :EIG00066: 1.0246086 1.0246086 1.1679231 1.2417375 1.2549832 :EIG00071: 1.2549832 1.2789521 1.4460596 1.4484416 1.4513343 :EIG00076: 1.4513343 1.4624633 1.4624633 1.5029129 1.5633341 :EIG00081: 1.6046051 1.6795086 1.7254788 1.7284465 1.7284465 :EIG00086: 1.7945718 1.8117952 1.8117952 1.8269616 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181104 0.227124 2.00000000 :BAN00039: 39 0.206368 0.284310 2.00000000 :BAN00040: 40 0.227538 0.285070 2.00000000 :BAN00041: 41 0.262372 0.316903 2.00000000 :BAN00042: 42 0.284484 0.352882 2.00000000 :BAN00043: 43 0.288391 0.387901 2.00000000 :BAN00044: 44 0.291006 0.398468 2.00000000 :BAN00045: 45 0.347577 0.422828 1.91120942 :BAN00046: 46 0.347577 0.422828 1.87362434 :BAN00047: 47 0.377507 0.508922 0.11831701 :BAN00048: 48 0.377706 0.523268 0.09685838 :BAN00049: 49 0.469207 0.615335 0.00000000 :BAN00050: 50 0.469207 0.615335 0.00000000 :BAN00051: 51 0.658972 0.741103 0.00000000 :BAN00052: 52 0.675984 0.760202 0.00000000 :BAN00053: 53 0.716576 0.785633 0.00000000 Energy to separate low and high energystates: -0.11219 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89901 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49431 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.062531 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4420 6.1920 0.0280 2.1278 4.3142 0.0000 1.3099 1.2602 1.1941 2.4278 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4462 0.0732 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1665 0.3789 0.1995 6.1188 0.3305 0.0219 0.2468 :VZZ001: EFG INSIDE SPHERE 1 = 1.108930 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.787816 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.590610.0137 0.0104 0.5468 1.0437 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0839 -0.3476 0.0107 -0.5225 9.9573 -2.1087 0.0003 -2.3621 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1772 1.5799 0.2035 0.0564 0.3122 0.0101 0.3285 :VZZ002: EFG INSIDE SPHERE 2 = -4.366680 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892645 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1836 0.0098 1.9025 3.8054 0.0000 0.0234 0.0320 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1424 0.0056 -0.9327 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0798 0.1780 0.1355 0.0089 0.0649 :VZZ003: EFG INSIDE SPHERE 3 = -0.032261 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346634 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3601 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1423 5.3195 0.0074 0.0096 0.1437 0.0019 0.1040 :VZZ004: EFG INSIDE SPHERE 4 = 1.326105 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.922832185 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.344178161 = 26.1816835294 sum_i Sigma_oo(i)*n(i)/2= 81.9681203029 *n/2= 82.0135069357 :EORB -0.686378730122 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385238343 Ry :2S 001: 2S -59.310693200 Ry :2PP001: 2P* -51.012791650 Ry :2P 001: 2P -50.095378403 Ry :3S 001: 3S -5.979022285 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.555 0.000 0.000 -618.555 :1S 002: 1S -860.212006231 Ry :2S 002: 2S -108.345170792 Ry :2PP002: 2P* -96.701620942 Ry :2P 002: 2P -94.014350105 Ry :3S 002: 3S -13.102578693 Ry :3PP002: 3P* -9.191555738 Ry :3P 002: 3P -8.822519348 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.255 0.000 0.000 97.255 :1S 003: 1S -289.310706682 Ry :2S 003: 2S -29.514758495 Ry :2PP003: 2P* -23.843403157 Ry :2P 003: 2P -23.572367572 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777303040 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.975502 0.000000 14883.113245 14889.088746 :RTO002: 2 39.002668 0.000000 34991.541152 35030.543820 :RTO003: 3 61.133308 0.000000 6037.072221 6098.205528 :RTO004: 4 23.386684 0.000000 439.213017 462.599701 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8206782 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0615973 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7869559 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8926446 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466340 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8279025 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0585315 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878811 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928825 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467537 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0023173 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0008610 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001815 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001019 :DIS : CHARGE DISTANCE ( 0.0023173 for atom 1 spin 1) 0.0008654 :BIG check (qbig,qrms,qtot) 0.772D-03 0.877D-03 0.865D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95673 DISTAN 0.0003305 :CHARG: CLM CHARGE TOTAL 4.31733 DISTAN 0.0006896 :REDuction and DMIX in Broyd: 1.0982 0.2000 :INFO : Dynamic rescale 0.474D+01 :INFO : Number of Memory Steps 8 Skipping 319 :INFO : Reduction 1.0659 Expected 0.0307 Next 0.0278 All 1.0684 :INFO : Bounds 0.417D-01 0.200D+00 0.360D+01 0.417D-01 :DIRM : MEMORY 8/8 RESCALE 4.741 RED 1.066 PRED 0.031 NEXT 0.028 :INFO : DMIXM and Projections 0.417D-01 0.278D-01 :DIRP : |BROYD|= 0.340D-03 |PRATT|= 0.241D-03 ANGLE= 142.7 DEGREES :DIRB : |BROYD|= 0.144D-02 |PRATT|= 0.123D-02 ANGLE= 131.6 DEGREES MSEC1 MIXING SCHEME WITH 0.042 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8279499 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0585014 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878940 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928815 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467481 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.916836 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.981 0.000 0.000 174.981 partial forces :FOR003: 3.ATOM 3.046 0.000 0.000 -3.046 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.981 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.046 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.981000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.046000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE803:803. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39249E+00 :EFG001: EFG = 0.89614 *10**21 V / m**2 V20 TOT/SRF= 0.77608 -0.02341 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.44807 0.00000 0.00000 -0.44807 0.00000 0.00000 0.00000 -0.44807 0.00000 0.00000 -0.44807 0.00000 0.00000 0.00000 0.89614 0.00000 0.00000 0.89614 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17757E+00 :EFG002: EFG = -4.43929 *10**21 V / m**2 V20 TOT/SRF= -3.84454 -0.01401 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21965 0.00000 0.00000 2.21965 0.00000 0.00000 0.00000 2.21965 0.00000 0.00000 2.21965 0.00000 0.00000 0.00000 -4.43929 0.00000 0.00000 -4.43929 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10537E+00 :EFG003: EFG = -0.04198 *10**21 V / m**2 V20 TOT/SRF= -0.03636 -0.01074 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02099 0.00000 0.00000 0.02099 0.00000 0.00000 0.00000 0.02099 0.00000 0.00000 0.02099 0.00000 0.00000 0.00000 -0.04198 0.00000 0.00000 -0.04198 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51439E+00 :EFG004: EFG = 1.30465 *10**21 V / m**2 V20 TOT/SRF= 1.12986 -0.01522 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65233 0.00000 0.00000 -0.65233 0.00000 0.00000 0.00000 -0.65233 0.00000 0.00000 -0.65233 0.00000 0.00000 0.00000 1.30465 0.00000 0.00000 1.30465 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 793.423 0.000 0.000 793.423 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.211 0.000 0.000 -100.211 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4150099E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4150099E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3889911E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3889911E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312800E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312800E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105100E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105100E-01 :DEN : DENSITY INTEGRALS = -7306.522523 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51874 0.20501 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28741 -0.51874 -0.76867 v5,v5c,v5x -0.51983 0.20501 -0.72484 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14893 0.74861 -0.59968 v5,v5c,v5x 0.14893 0.74861 -0.59968 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4910993 -3.4910993 -3.4847091 -3.4847091 -3.4813432 :EIG00006: -3.4799305 -2.5413682 -2.5386230 -2.1099543 -2.1097906 :EIG00011: -2.1089901 -2.1089897 -2.1086223 -2.1086223 -2.1085440 :EIG00016: -2.1085440 -2.1071538 -2.1071400 -1.3819718 -1.3255856 :EIG00021: -1.1457384 -1.1457384 -1.1417406 -1.1414271 -1.1414271 :EIG00026: -1.1166621 -0.4273174 -0.3423641 -0.0393287 -0.0393287 :EIG00031: -0.0337935 0.0032872 0.0698580 0.0698580 0.1103930 :EIG00036: 0.1567190 0.1957301 0.1957301 0.2381721 0.2827987 :EIG00041: 0.2827987 0.3503125 0.3762389 0.3984170 0.4223284 :EIG00046: 0.4223284 0.4444368 0.4999073 0.6153317 0.6153317 :EIG00051: 0.6699375 0.6776506 0.7192594 0.7198423 0.7793944 :EIG00056: 0.7976400 0.8168237 0.8668648 0.8668648 0.8748672 :EIG00061: 0.8779008 0.8779008 0.9236107 0.9292473 1.0158911 :EIG00066: 1.0246045 1.0246045 1.1679169 1.2417353 1.2549821 :EIG00071: 1.2549821 1.2789548 1.4460545 1.4484435 1.4513290 :EIG00076: 1.4513290 1.4624646 1.4624646 1.5029133 1.5633296 :EIG00081: 1.6046037 1.6795126 1.7254768 1.7284471 1.7284471 :EIG00086: 1.7945741 1.8117934 1.8117934 1.8269634 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181097 0.227120 2.00000000 :BAN00039: 39 0.206357 0.284297 2.00000000 :BAN00040: 40 0.227521 0.285062 2.00000000 :BAN00041: 41 0.262337 0.316871 2.00000000 :BAN00042: 42 0.284459 0.352867 2.00000000 :BAN00043: 43 0.288370 0.387893 2.00000000 :BAN00044: 44 0.290998 0.398424 2.00000000 :BAN00045: 45 0.347558 0.422814 1.91118395 :BAN00046: 46 0.347558 0.422814 1.87365354 :BAN00047: 47 0.377487 0.508911 0.11830034 :BAN00048: 48 0.377686 0.523256 0.09686217 :BAN00049: 49 0.469180 0.615332 0.00000000 :BAN00050: 50 0.469180 0.615332 0.00000000 :BAN00051: 51 0.658978 0.741102 0.00000000 :BAN00052: 52 0.675988 0.760204 0.00000000 :BAN00053: 53 0.716576 0.785633 0.00000000 Energy to separate low and high energystates: -0.11219 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89899 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49428 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.062732 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4420 6.1922 0.0280 2.1278 4.3142 0.0000 1.3099 1.2603 1.1942 2.4277 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4463 0.0732 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1665 0.3789 0.1995 6.1190 0.3305 0.0219 0.2468 :VZZ001: EFG INSIDE SPHERE 1 = 1.118164 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.787744 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.590510.0137 0.0104 0.5468 1.0437 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0839 -0.3476 0.0107 -0.5225 9.9573 -2.1087 0.0003 -2.3621 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1771 1.5798 0.2035 0.0564 0.3121 0.0101 0.3284 :VZZ002: EFG INSIDE SPHERE 2 = -4.366070 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892630 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1836 0.0098 1.9025 3.8054 0.0000 0.0234 0.0320 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1424 0.0056 -0.9327 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0798 0.1780 0.1355 0.0089 0.0649 :VZZ003: EFG INSIDE SPHERE 3 = -0.032161 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346633 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3601 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1423 5.3195 0.0074 0.0096 0.1437 0.0019 0.1040 :VZZ004: EFG INSIDE SPHERE 4 = 1.326155 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.923377457 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.344178161 = 26.1816835294 sum_i Sigma_oo(i)*n(i)/2= 81.9681203029 *n/2= 82.0135069357 :EORB -0.686378730122 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385256035 Ry :2S 001: 2S -59.310717924 Ry :2PP001: 2P* -51.012815424 Ry :2P 001: 2P -50.095402261 Ry :3S 001: 3S -5.979053649 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.477 0.000 0.000 -618.477 :1S 002: 1S -860.211999799 Ry :2S 002: 2S -108.345164689 Ry :2PP002: 2P* -96.701614820 Ry :2P 002: 2P -94.014343985 Ry :3S 002: 3S -13.102571671 Ry :3PP002: 3P* -9.191548713 Ry :3P 002: 3P -8.822512306 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.206 0.000 0.000 97.206 :1S 003: 1S -289.310704103 Ry :2S 003: 2S -29.514754987 Ry :2PP003: 2P* -23.843399753 Ry :2P 003: 2P -23.572364162 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777303479 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.975632 0.000000 14883.113169 14889.088800 :RTO002: 2 39.002527 0.000000 34991.541412 35030.543939 :RTO003: 3 61.133278 0.000000 6037.072196 6098.205474 :RTO004: 4 23.386690 0.000000 439.213017 462.599706 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8204511 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0617986 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7868843 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8926295 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466330 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8279499 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0585014 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878940 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928815 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467481 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0025009 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009410 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001927 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000977 :DIS : CHARGE DISTANCE ( 0.0025009 for atom 1 spin 1) 0.0009331 :BIG check (qbig,qrms,qtot) 0.834D-03 0.948D-03 0.933D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95664 DISTAN 0.0003557 :CHARG: CLM CHARGE TOTAL 4.31733 DISTAN 0.0007491 :REDuction and DMIX in Broyd: 1.0981 0.2000 :INFO : Dynamic rescale 0.493D+01 :INFO : Number of Memory Steps 8 Skipping 320 :INFO : Reduction 1.0814 Expected 0.0278 Next 0.0912 All 1.0859 :INFO : Bounds 0.384D-01 0.200D+00 0.110D+01 0.384D-01 :DIRM : MEMORY 8/8 RESCALE 4.927 RED 1.081 PRED 0.028 NEXT 0.091 :INFO : DMIXM and Projections 0.384D-01 0.912D-01 :DIRP : |BROYD|= 0.424D-02 |PRATT|= 0.248D-03 ANGLE= 31.2 DEGREES :DIRB : |BROYD|= 0.170D-01 |PRATT|= 0.123D-02 ANGLE= 49.3 DEGREES MSEC1 MIXING SCHEME WITH 0.038 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8273300 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0589170 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877331 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928827 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3468022 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.916881 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.946 0.000 0.000 174.946 partial forces :FOR003: 3.ATOM 3.005 0.000 0.000 -3.005 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.946 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.005 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.946000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.005000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE804:804. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39279E+00 :EFG001: EFG = 0.97399 *10**21 V / m**2 V20 TOT/SRF= 0.84350 -0.02264 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48699 0.00000 0.00000 -0.48699 0.00000 0.00000 0.00000 -0.48699 0.00000 0.00000 -0.48699 0.00000 0.00000 0.00000 0.97399 0.00000 0.00000 0.97399 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17757E+00 :EFG002: EFG = -4.39986 *10**21 V / m**2 V20 TOT/SRF= -3.81039 -0.01425 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19993 0.00000 0.00000 2.19993 0.00000 0.00000 0.00000 2.19993 0.00000 0.00000 2.19993 0.00000 0.00000 0.00000 -4.39986 0.00000 0.00000 -4.39986 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10523E+00 :EFG003: EFG = -0.04447 *10**21 V / m**2 V20 TOT/SRF= -0.03852 -0.01088 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02224 0.00000 0.00000 0.02224 0.00000 0.00000 0.00000 0.02224 0.00000 0.00000 0.02224 0.00000 0.00000 0.00000 -0.04447 0.00000 0.00000 -0.04447 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51424E+00 :EFG004: EFG = 1.30328 *10**21 V / m**2 V20 TOT/SRF= 1.12867 -0.01517 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65164 0.00000 0.00000 -0.65164 0.00000 0.00000 0.00000 -0.65164 0.00000 0.00000 -0.65164 0.00000 0.00000 0.00000 1.30328 0.00000 0.00000 1.30328 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 791.754 0.000 0.000 791.754 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.545 0.000 0.000 -100.545 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4162532E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4162532E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901083E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901083E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312603E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312603E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104809E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104809E-01 :DEN : DENSITY INTEGRALS = -7306.532826 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51794 0.20489 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28672 -0.51794 -0.76878 v5,v5c,v5x -0.51995 0.20489 -0.72484 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14893 0.74862 -0.59970 v5,v5c,v5x 0.14893 0.74862 -0.59970 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3150 E(BOTTOM)= 0.070 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4905239 -3.4905239 -3.4841328 -3.4841328 -3.4811464 :EIG00006: -3.4797336 -2.5414999 -2.5387545 -2.1099935 -2.1098296 :EIG00011: -2.1090276 -2.1090273 -2.1086588 -2.1086588 -2.1085803 :EIG00016: -2.1085803 -2.1071914 -2.1071777 -1.3820953 -1.3257082 :EIG00021: -1.1458769 -1.1458769 -1.1418587 -1.1415658 -1.1415658 :EIG00026: -1.1167798 -0.4272097 -0.3423330 -0.0394534 -0.0394534 :EIG00031: -0.0338889 0.0031580 0.0697361 0.0697361 0.1105453 :EIG00036: 0.1570636 0.1959467 0.1959467 0.2387359 0.2829773 :EIG00041: 0.2829773 0.3505368 0.3763923 0.3990315 0.4225783 :EIG00046: 0.4225783 0.4450345 0.4999455 0.6153993 0.6153993 :EIG00051: 0.6699536 0.6775829 0.7194693 0.7197476 0.7792510 :EIG00056: 0.7975451 0.8166799 0.8668234 0.8668234 0.8747882 :EIG00061: 0.8778079 0.8778079 0.9235554 0.9293346 1.0158437 :EIG00066: 1.0246675 1.0246675 1.1679574 1.2417584 1.2549897 :EIG00071: 1.2549897 1.2788591 1.4460574 1.4484712 1.4513770 :EIG00076: 1.4513770 1.4624014 1.4624014 1.5029001 1.5633623 :EIG00081: 1.6045930 1.6794472 1.7255268 1.7284226 1.7284226 :EIG00086: 1.7944386 1.8117942 1.8117942 1.8269742 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181258 0.227227 2.00000000 :BAN00039: 39 0.206560 0.284518 2.00000000 :BAN00040: 40 0.227809 0.285188 2.00000000 :BAN00041: 41 0.262633 0.317338 2.00000000 :BAN00042: 42 0.284843 0.353126 2.00000000 :BAN00043: 43 0.288703 0.388031 2.00000000 :BAN00044: 44 0.291151 0.399039 2.00000000 :BAN00045: 45 0.347872 0.423063 1.91145029 :BAN00046: 46 0.347872 0.423063 1.87319662 :BAN00047: 47 0.377817 0.509080 0.11850970 :BAN00048: 48 0.378016 0.523438 0.09684339 :BAN00049: 49 0.469579 0.615399 0.00000000 :BAN00050: 50 0.469579 0.615399 0.00000000 :BAN00051: 51 0.658866 0.741098 0.00000000 :BAN00052: 52 0.675915 0.760157 0.00000000 :BAN00053: 53 0.716619 0.785606 0.00000000 Energy to separate low and high energystates: -0.11231 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89932 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49463 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059923 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3933 6.4419 6.1895 0.0280 2.1278 4.3141 0.0000 1.3101 1.2583 1.1933 2.4278 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3909 6.0631 -3.4459 0.0731 -0.3787 0.0061 -0.6138 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3030 0.1667 0.3789 0.1997 6.1164 0.3308 0.0219 0.2470 :VZZ001: EFG INSIDE SPHERE 1 = 1.009500 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788639 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591410.0138 0.0104 0.5471 1.0442 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0840 -0.3475 0.0107 -0.5231 9.9573 -2.1087 0.0003 -2.3623 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0868 0.1773 1.5807 0.2037 0.0565 0.3125 0.0101 0.3288 :VZZ002: EFG INSIDE SPHERE 2 = -4.376184 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892882 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0235 0.0320 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5352 5.6114 -1.1426 0.0056 -0.9325 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0963 0.0965 0.0799 0.1782 0.1357 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.033735 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346708 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3414 0.0406 -1.1519 0.0117 -1.2818 0.0048 -1.3079 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1425 5.3196 0.0073 0.0096 0.1439 0.0019 0.1041 :VZZ004: EFG INSIDE SPHERE 4 = 1.324255 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.915820817 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.344178161 = 26.1816835294 sum_i Sigma_oo(i)*n(i)/2= 81.9681203029 *n/2= 82.0135069357 :EORB -0.686378730122 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385041346 Ry :2S 001: 2S -59.310401100 Ry :2PP001: 2P* -51.012513164 Ry :2P 001: 2P -50.095098692 Ry :3S 001: 3S -5.978602300 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 617.842 0.000 0.000 -617.842 :1S 002: 1S -860.212044258 Ry :2S 002: 2S -108.345201565 Ry :2PP002: 2P* -96.701652522 Ry :2P 002: 2P -94.014381575 Ry :3S 002: 3S -13.102611116 Ry :3PP002: 3P* -9.191588127 Ry :3P 002: 3P -8.822551782 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.383 0.000 0.000 97.383 :1S 003: 1S -289.310808252 Ry :2S 003: 2S -29.514873102 Ry :2PP003: 2P* -23.843516362 Ry :2P 003: 2P -23.572480866 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777417840 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.973488 0.000000 14883.115116 14889.088604 :RTO002: 2 39.003108 0.000000 34991.540951 35030.544058 :RTO003: 3 61.133924 0.000000 6037.072167 6098.206091 :RTO004: 4 23.386726 0.000000 439.213019 462.599745 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8236242 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0589891 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877799 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928817 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467082 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8273300 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0589170 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877331 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928827 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3468022 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001317 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000572 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000305 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001105 :DIS : CHARGE DISTANCE ( 0.0001317 for atom 1 spin 1) 0.0000825 :BIG check (qbig,qrms,qtot) 0.439D-04 0.650D-04 0.825D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95745 DISTAN 0.0000717 :CHARG: CLM CHARGE TOTAL 4.31736 DISTAN 0.0000604 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.455D+01 :INFO : Number of Memory Steps 8 Skipping 321 :INFO : Reduction 0.1536 Expected 0.0912 Next 0.9628 All 0.0877 :INFO : Bounds 0.768D-01 0.200D+00 0.104D+00 0.768D-01 :DIRM : MEMORY 8/8 RESCALE 4.547 RED 0.154 PRED 0.091 NEXT 0.963 :INFO : DMIXM and Projections 0.768D-01 0.963D+00 :DIRP : |BROYD|= 0.136D-03 |PRATT|= 0.923D-04 ANGLE= 38.4 DEGREES :DIRB : |BROYD|= 0.300D-03 |PRATT|= 0.215D-03 ANGLE= 45.6 DEGREES MSEC1 MIXING SCHEME WITH 0.077 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8273272 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0589241 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877365 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928824 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467934 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.916213 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 173.912 0.000 0.000 173.912 partial forces :FOR003: 3.ATOM 3.162 0.000 0.000 -3.162 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 173.912 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.162 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 173.912000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.162000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE805:805. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39281E+00 :EFG001: EFG = 0.97314 *10**21 V / m**2 V20 TOT/SRF= 0.84277 -0.02264 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48657 0.00000 0.00000 -0.48657 0.00000 0.00000 0.00000 -0.48657 0.00000 0.00000 -0.48657 0.00000 0.00000 0.00000 0.97314 0.00000 0.00000 0.97314 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17758E+00 :EFG002: EFG = -4.39851 *10**21 V / m**2 V20 TOT/SRF= -3.80922 -0.01424 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19926 0.00000 0.00000 2.19926 0.00000 0.00000 0.00000 2.19926 0.00000 0.00000 2.19926 0.00000 0.00000 0.00000 -4.39851 0.00000 0.00000 -4.39851 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10522E+00 :EFG003: EFG = -0.04458 *10**21 V / m**2 V20 TOT/SRF= -0.03860 -0.01089 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02229 0.00000 0.00000 0.02229 0.00000 0.00000 0.00000 0.02229 0.00000 0.00000 0.02229 0.00000 0.00000 0.00000 -0.04458 0.00000 0.00000 -0.04458 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51422E+00 :EFG004: EFG = 1.30342 *10**21 V / m**2 V20 TOT/SRF= 1.12879 -0.01518 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65171 0.00000 0.00000 -0.65171 0.00000 0.00000 0.00000 -0.65171 0.00000 0.00000 -0.65171 0.00000 0.00000 0.00000 1.30342 0.00000 0.00000 1.30342 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 791.154 0.000 0.000 791.154 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.382 0.000 0.000 -100.382 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4162876E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4162876E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901329E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901329E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312566E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312566E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104812E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104812E-01 :DEN : DENSITY INTEGRALS = -7306.532425 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51792 0.20487 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28670 -0.51792 -0.76878 v5,v5c,v5x -0.51997 0.20487 -0.72484 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14893 0.74862 -0.59970 v5,v5c,v5x 0.14893 0.74862 -0.59970 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3150 E(BOTTOM)= 0.070 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4905202 -3.4905202 -3.4841291 -3.4841291 -3.4811373 :EIG00006: -3.4797246 -2.5415118 -2.5387663 -2.1099825 -2.1098186 :EIG00011: -2.1090167 -2.1090164 -2.1086486 -2.1086486 -2.1085701 :EIG00016: -2.1085701 -2.1071815 -2.1071677 -1.3821227 -1.3257379 :EIG00021: -1.1458891 -1.1458891 -1.1418696 -1.1415779 -1.1415779 :EIG00026: -1.1167925 -0.4271961 -0.3423228 -0.0394808 -0.0394808 :EIG00031: -0.0339117 0.0031308 0.0697072 0.0697072 0.1105521 :EIG00036: 0.1570699 0.1959581 0.1959581 0.2387444 0.2829894 :EIG00041: 0.2829894 0.3505470 0.3763981 0.3990371 0.4225880 :EIG00046: 0.4225880 0.4450393 0.4999445 0.6154045 0.6154045 :EIG00051: 0.6699568 0.6775783 0.7194747 0.7197440 0.7792388 :EIG00056: 0.7975364 0.8166687 0.8668172 0.8668172 0.8747815 :EIG00061: 0.8778006 0.8778006 0.9235475 0.9293405 1.0158442 :EIG00066: 1.0246687 1.0246687 1.1679558 1.2417609 1.2549893 :EIG00071: 1.2549893 1.2788482 1.4460661 1.4484813 1.4513818 :EIG00076: 1.4513818 1.4623959 1.4623959 1.5028989 1.5633672 :EIG00081: 1.6045896 1.6794447 1.7255302 1.7284239 1.7284239 :EIG00086: 1.7944209 1.8117952 1.8117952 1.8269801 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181270 0.227236 2.00000000 :BAN00039: 39 0.206570 0.284525 2.00000000 :BAN00040: 40 0.227821 0.285191 2.00000000 :BAN00041: 41 0.262643 0.317346 2.00000000 :BAN00042: 42 0.284853 0.353136 2.00000000 :BAN00043: 43 0.288712 0.388036 2.00000000 :BAN00044: 44 0.291159 0.399044 2.00000000 :BAN00045: 45 0.347881 0.423073 1.91144439 :BAN00046: 46 0.347881 0.423073 1.87319163 :BAN00047: 47 0.377826 0.509084 0.11851352 :BAN00048: 48 0.378025 0.523443 0.09685046 :BAN00049: 49 0.469585 0.615405 0.00000000 :BAN00050: 50 0.469585 0.615405 0.00000000 :BAN00051: 51 0.658861 0.741097 0.00000000 :BAN00052: 52 0.675910 0.760154 0.00000000 :BAN00053: 53 0.716627 0.785600 0.00000000 Energy to separate low and high energystates: -0.11234 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89933 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49497 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.057784 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3933 6.4422 6.1871 0.0280 2.1280 4.3142 0.0000 1.3081 1.2566 1.1958 2.4266 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3909 6.0631 -3.4459 0.0731 -0.3786 0.0061 -0.6138 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1667 0.3791 0.1997 6.1140 0.3309 0.0219 0.2473 :VZZ001: EFG INSIDE SPHERE 1 = 1.106633 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.789135 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591810.0138 0.0104 0.5473 1.0445 0.0000 2.0030 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0840 -0.3475 0.0107 -0.5231 9.9573 -2.1087 0.0003 -2.3623 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1775 1.5811 0.2038 0.0565 0.3128 0.0101 0.3288 :VZZ002: EFG INSIDE SPHERE 2 = -4.381402 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.893090 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7080 0.1839 0.0098 1.9025 3.8054 0.0000 0.0235 0.0321 0.0359 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5352 5.6114 -1.1426 0.0056 -0.9325 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0799 0.1784 0.1360 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.031427 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346797 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3415 0.0406 -1.1519 0.0117 -1.2818 0.0048 -1.3079 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1429 5.3196 0.0073 0.0096 0.1442 0.0019 0.1043 :VZZ004: EFG INSIDE SPHERE 4 = 1.323629 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.914025138 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3167692681 = 26.1785594171 sum_i Sigma_oo(i)*n(i)/2= 81.9484232506 *n/2= 81.9320298782 :EORB -0.678430855826 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385056631 Ry :2S 001: 2S -59.310410800 Ry :2PP001: 2P* -51.012523751 Ry :2P 001: 2P -50.095109197 Ry :3S 001: 3S -5.978597630 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 617.507 0.000 0.000 -617.507 :1S 002: 1S -860.212034787 Ry :2S 002: 2S -108.345192217 Ry :2PP002: 2P* -96.701643168 Ry :2P 002: 2P -94.014372222 Ry :3S 002: 3S -13.102600776 Ry :3PP002: 3P* -9.191577766 Ry :3P 002: 3P -8.822541397 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.297 0.000 0.000 97.297 :1S 003: 1S -289.310823297 Ry :2S 003: 2S -29.514886550 Ry :2PP003: 2P* -23.843529986 Ry :2P 003: 2P -23.572494479 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777459351 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.973903 0.000000 14883.115481 14889.089384 :RTO002: 2 39.004474 0.000000 34991.541458 35030.545931 :RTO003: 3 61.134206 0.000000 6037.072126 6098.206332 :RTO004: 4 23.386907 0.000000 439.213031 462.599939 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8263168 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0568500 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7882752 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8930900 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467973 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8273272 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0589241 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877365 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928824 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467934 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016244 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005049 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001689 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000496 :DIS : CHARGE DISTANCE ( 0.0016244 for atom 1 spin 1) 0.0005869 :BIG check (qbig,qrms,qtot) 0.541D-03 0.605D-03 0.587D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95742 DISTAN 0.0001726 :CHARG: CLM CHARGE TOTAL 4.31736 DISTAN 0.0004451 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.458D+01 :INFO : Number of Memory Steps 8 Skipping 322 :INFO : Reduction 5.4808 Expected 0.9628 Next 0.1175 All 6.7286 :INFO : Bounds 0.384D-01 0.200D+00 0.851D+00 0.384D-01 :DIRM : MEMORY 8/8 RESCALE 4.577 RED 5.481 PRED 0.963 NEXT 0.118 :INFO : DMIXM and Projections 0.384D-01 0.118D+00 :DIRP : |BROYD|= 0.233D-03 |PRATT|= 0.112D-03 ANGLE= 55.6 DEGREES :DIRB : |BROYD|= 0.101D-02 |PRATT|= 0.725D-03 ANGLE= 66.8 DEGREES MSEC1 MIXING SCHEME WITH 0.038 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8273656 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0588956 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877436 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928839 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467941 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.906366 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 173.647 0.000 0.000 173.647 partial forces :FOR003: 3.ATOM 3.085 0.000 0.000 -3.085 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 173.647 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.085 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 173.647000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.085000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE806:806. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39279E+00 :EFG001: EFG = 0.96889 *10**21 V / m**2 V20 TOT/SRF= 0.83908 -0.02269 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48444 0.00000 0.00000 -0.48444 0.00000 0.00000 0.00000 -0.48444 0.00000 0.00000 -0.48444 0.00000 0.00000 0.00000 0.96889 0.00000 0.00000 0.96889 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17758E+00 :EFG002: EFG = -4.40062 *10**21 V / m**2 V20 TOT/SRF= -3.81105 -0.01423 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20031 0.00000 0.00000 2.20031 0.00000 0.00000 0.00000 2.20031 0.00000 0.00000 2.20031 0.00000 0.00000 0.00000 -4.40062 0.00000 0.00000 -4.40062 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10523E+00 :EFG003: EFG = -0.04427 *10**21 V / m**2 V20 TOT/SRF= -0.03834 -0.01088 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02214 0.00000 0.00000 0.02214 0.00000 0.00000 0.00000 0.02214 0.00000 0.00000 0.02214 0.00000 0.00000 0.00000 -0.04427 0.00000 0.00000 -0.04427 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51423E+00 :EFG004: EFG = 1.30345 *10**21 V / m**2 V20 TOT/SRF= 1.12882 -0.01518 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65173 0.00000 0.00000 -0.65173 0.00000 0.00000 0.00000 -0.65173 0.00000 0.00000 -0.65173 0.00000 0.00000 0.00000 1.30345 0.00000 0.00000 1.30345 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 791.375 0.000 0.000 791.375 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.424 0.000 0.000 -100.424 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4162434E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4162434E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3900829E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3900829E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312529E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312529E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104830E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104830E-01 :DEN : DENSITY INTEGRALS = -7306.531324 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51798 0.20488 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28675 -0.51798 -0.76877 v5,v5c,v5x -0.51995 0.20488 -0.72484 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14893 0.74862 -0.59970 v5,v5c,v5x 0.14893 0.74862 -0.59970 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3150 E(BOTTOM)= 0.070 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4905651 -3.4905651 -3.4841741 -3.4841741 -3.4811625 :EIG00006: -3.4797497 -2.5415000 -2.5387546 -2.1099840 -2.1098202 :EIG00011: -2.1090183 -2.1090181 -2.1086500 -2.1086500 -2.1085715 :EIG00016: -2.1085715 -2.1071827 -2.1071690 -1.3821066 -1.3257211 :EIG00021: -1.1458769 -1.1458769 -1.1418589 -1.1415657 -1.1415657 :EIG00026: -1.1167813 -0.4272069 -0.3423276 -0.0394647 -0.0394647 :EIG00031: -0.0338989 0.0031471 0.0697236 0.0697236 0.1105388 :EIG00036: 0.1570440 0.1959370 0.1959370 0.2387018 0.2829719 :EIG00041: 0.2829719 0.3505234 0.3763813 0.3989906 0.4225644 :EIG00046: 0.4225644 0.4449936 0.4999412 0.6153948 0.6153948 :EIG00051: 0.6699551 0.6775827 0.7194570 0.7197509 0.7792510 :EIG00056: 0.7975447 0.8166806 0.8668213 0.8668213 0.8747879 :EIG00061: 0.8778082 0.8778082 0.9235522 0.9293306 1.0158464 :EIG00066: 1.0246638 1.0246638 1.1679507 1.2417566 1.2549878 :EIG00071: 1.2549878 1.2788567 1.4460549 1.4484764 1.4513728 :EIG00076: 1.4513728 1.4623994 1.4623994 1.5028995 1.5633600 :EIG00081: 1.6045903 1.6794493 1.7255267 1.7284232 1.7284232 :EIG00086: 1.7944333 1.8117924 1.8117924 1.8269781 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181255 0.227225 2.00000000 :BAN00039: 39 0.206551 0.284505 2.00000000 :BAN00040: 40 0.227796 0.285179 2.00000000 :BAN00041: 41 0.262622 0.317309 2.00000000 :BAN00042: 42 0.284821 0.353110 2.00000000 :BAN00043: 43 0.288683 0.388021 2.00000000 :BAN00044: 44 0.291146 0.398998 2.00000000 :BAN00045: 45 0.347852 0.423049 1.91142578 :BAN00046: 46 0.347852 0.423049 1.87321961 :BAN00047: 47 0.377795 0.509068 0.11849451 :BAN00048: 48 0.377994 0.523426 0.09684096 :BAN00049: 49 0.469551 0.615395 0.00000000 :BAN00050: 50 0.469551 0.615395 0.00000000 :BAN00051: 51 0.658869 0.741096 0.00000000 :BAN00052: 52 0.675915 0.760157 0.00000000 :BAN00053: 53 0.716622 0.785603 0.00000000 Energy to separate low and high energystates: -0.11232 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89930 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49494 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.058019 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3933 6.4422 6.1873 0.0280 2.1280 4.3142 0.0000 1.3081 1.2567 1.1959 2.4266 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3909 6.0631 -3.4459 0.0731 -0.3786 0.0061 -0.6138 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1667 0.3791 0.1997 6.1142 0.3309 0.0219 0.2473 :VZZ001: EFG INSIDE SPHERE 1 = 1.112053 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.789066 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591710.0138 0.0104 0.5473 1.0445 0.0000 2.0030 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0840 -0.3475 0.0107 -0.5231 9.9573 -2.1087 0.0003 -2.3623 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1774 1.5811 0.2038 0.0565 0.3127 0.0101 0.3288 :VZZ002: EFG INSIDE SPHERE 2 = -4.380403 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.893069 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7080 0.1839 0.0098 1.9025 3.8054 0.0000 0.0235 0.0321 0.0359 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5352 5.6114 -1.1426 0.0056 -0.9325 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0799 0.1783 0.1360 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.031304 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346784 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3414 0.0406 -1.1519 0.0117 -1.2818 0.0048 -1.3079 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1429 5.3196 0.0073 0.0096 0.1442 0.0019 0.1043 :VZZ004: EFG INSIDE SPHERE 4 = 1.323857 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.914680024 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3167692681 = 26.1785594171 sum_i Sigma_oo(i)*n(i)/2= 81.9484232506 *n/2= 81.9320298782 :EORB -0.678430855826 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385083143 Ry :2S 001: 2S -59.310443198 Ry :2PP001: 2P* -51.012555346 Ry :2P 001: 2P -50.095140864 Ry :3S 001: 3S -5.978636302 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 617.633 0.000 0.000 -617.633 :1S 002: 1S -860.212036397 Ry :2S 002: 2S -108.345193962 Ry :2PP002: 2P* -96.701644899 Ry :2P 002: 2P -94.014373954 Ry :3S 002: 3S -13.102602172 Ry :3PP002: 3P* -9.191579166 Ry :3P 002: 3P -8.822542792 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.318 0.000 0.000 97.318 :1S 003: 1S -289.310810830 Ry :2S 003: 2S -29.514874293 Ry :2PP003: 2P* -23.843517705 Ry :2P 003: 2P -23.572482200 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777438847 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.974063 0.000000 14883.115389 14889.089452 :RTO002: 2 39.004459 0.000000 34991.541819 35030.546278 :RTO003: 3 61.134146 0.000000 6037.072077 6098.206222 :RTO004: 4 23.386879 0.000000 439.213026 462.599905 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8260524 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0570850 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7882065 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8930690 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467843 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8273656 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0588956 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877436 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928839 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467941 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014202 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004327 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001517 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000555 :DIS : CHARGE DISTANCE ( 0.0014202 for atom 1 spin 1) 0.0005150 :BIG check (qbig,qrms,qtot) 0.473D-03 0.528D-03 0.515D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95734 DISTAN 0.0001559 :CHARG: CLM CHARGE TOTAL 4.31736 DISTAN 0.0003954 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.460D+01 :INFO : Number of Memory Steps 8 Skipping 323 :INFO : Reduction 0.8959 Expected 0.1175 Next 0.1421 All 0.8887 :INFO : Bounds 0.432D-01 0.200D+00 0.704D+00 0.432D-01 :DIRM : MEMORY 8/8 RESCALE 4.604 RED 0.896 PRED 0.118 NEXT 0.142 :INFO : DMIXM and Projections 0.432D-01 0.142D+00 :DIRP : |BROYD|= 0.145D-03 |PRATT|= 0.114D-03 ANGLE= 60.8 DEGREES :DIRB : |BROYD|= 0.277D-03 |PRATT|= 0.725D-03 ANGLE= 92.4 DEGREES MSEC1 MIXING SCHEME WITH 0.043 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8273760 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0588873 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877449 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928837 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467961 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.906418 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 173.742 0.000 0.000 173.742 partial forces :FOR003: 3.ATOM 3.106 0.000 0.000 -3.106 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 173.742 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.106 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 173.742000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.106000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE807:807. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39277E+00 :EFG001: EFG = 0.96965 *10**21 V / m**2 V20 TOT/SRF= 0.83974 -0.02269 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48482 0.00000 0.00000 -0.48482 0.00000 0.00000 0.00000 -0.48482 0.00000 0.00000 -0.48482 0.00000 0.00000 0.00000 0.96965 0.00000 0.00000 0.96965 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17757E+00 :EFG002: EFG = -4.40159 *10**21 V / m**2 V20 TOT/SRF= -3.81189 -0.01423 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20080 0.00000 0.00000 2.20080 0.00000 0.00000 0.00000 2.20080 0.00000 0.00000 2.20080 0.00000 0.00000 0.00000 -4.40159 0.00000 0.00000 -4.40159 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10524E+00 :EFG003: EFG = -0.04433 *10**21 V / m**2 V20 TOT/SRF= -0.03839 -0.01087 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02217 0.00000 0.00000 0.02217 0.00000 0.00000 0.00000 0.02217 0.00000 0.00000 0.02217 0.00000 0.00000 0.00000 -0.04433 0.00000 0.00000 -0.04433 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51425E+00 :EFG004: EFG = 1.30341 *10**21 V / m**2 V20 TOT/SRF= 1.12879 -0.01517 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65171 0.00000 0.00000 -0.65171 0.00000 0.00000 0.00000 -0.65171 0.00000 0.00000 -0.65171 0.00000 0.00000 0.00000 1.30341 0.00000 0.00000 1.30341 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 791.738 0.000 0.000 791.738 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.490 0.000 0.000 -100.490 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4161887E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4161887E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3900490E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3900490E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312587E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312587E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104829E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104829E-01 :DEN : DENSITY INTEGRALS = -7306.531569 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51799 0.20489 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28676 -0.51799 -0.76877 v5,v5c,v5x -0.51994 0.20489 -0.72484 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14893 0.74862 -0.59970 v5,v5c,v5x 0.14893 0.74862 -0.59970 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3150 E(BOTTOM)= 0.070 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4905696 -3.4905696 -3.4841785 -3.4841785 -3.4811692 :EIG00006: -3.4797564 -2.5414922 -2.5387468 -2.1099884 -2.1098246 :EIG00011: -2.1090227 -2.1090224 -2.1086543 -2.1086543 -2.1085757 :EIG00016: -2.1085757 -2.1071869 -2.1071732 -1.3820929 -1.3257066 :EIG00021: -1.1458688 -1.1458688 -1.1418517 -1.1415577 -1.1415577 :EIG00026: -1.1167733 -0.4272150 -0.3423331 -0.0394509 -0.0394509 :EIG00031: -0.0338875 0.0031608 0.0697379 0.0697379 0.1105340 :EIG00036: 0.1570384 0.1959296 0.1959296 0.2386942 0.2829643 :EIG00041: 0.2829643 0.3505161 0.3763771 0.3989847 0.4225577 :EIG00046: 0.4225577 0.4449884 0.4999416 0.6153920 0.6153920 :EIG00051: 0.6699530 0.6775858 0.7194528 0.7197536 0.7792592 :EIG00056: 0.7975503 0.8166884 0.8668252 0.8668252 0.8747924 :EIG00061: 0.8778133 0.8778133 0.9235566 0.9293267 1.0158465 :EIG00066: 1.0246627 1.0246627 1.1679510 1.2417551 1.2549882 :EIG00071: 1.2549882 1.2788633 1.4460499 1.4484711 1.4513697 :EIG00076: 1.4513697 1.4624025 1.4624025 1.5029005 1.5633561 :EIG00081: 1.6045919 1.6794510 1.7255237 1.7284226 1.7284226 :EIG00086: 1.7944434 1.8117919 1.8117919 1.8269740 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181247 0.227220 2.00000000 :BAN00039: 39 0.206544 0.284499 2.00000000 :BAN00040: 40 0.227788 0.285177 2.00000000 :BAN00041: 41 0.262615 0.317302 2.00000000 :BAN00042: 42 0.284813 0.353103 2.00000000 :BAN00043: 43 0.288675 0.388018 2.00000000 :BAN00044: 44 0.291140 0.398992 2.00000000 :BAN00045: 45 0.347845 0.423043 1.91143275 :BAN00046: 46 0.347845 0.423043 1.87323131 :BAN00047: 47 0.377788 0.509065 0.11849621 :BAN00048: 48 0.377987 0.523423 0.09683974 :BAN00049: 49 0.469546 0.615392 0.00000000 :BAN00050: 50 0.469546 0.615392 0.00000000 :BAN00051: 51 0.658873 0.741096 0.00000000 :BAN00052: 52 0.675918 0.760159 0.00000000 :BAN00053: 53 0.716617 0.785606 0.00000000 Energy to separate low and high energystates: -0.11231 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89929 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49493 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.058050 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3933 6.4422 6.1873 0.0280 2.1280 4.3142 0.0000 1.3081 1.2567 1.1959 2.4267 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3909 6.0631 -3.4459 0.0731 -0.3787 0.0061 -0.6138 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1667 0.3791 0.1997 6.1142 0.3309 0.0219 0.2473 :VZZ001: EFG INSIDE SPHERE 1 = 1.111232 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.789065 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591710.0138 0.0104 0.5473 1.0445 0.0000 2.0030 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0840 -0.3475 0.0107 -0.5230 9.9573 -2.1087 0.0003 -2.3623 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1774 1.5811 0.2038 0.0565 0.3127 0.0101 0.3288 :VZZ002: EFG INSIDE SPHERE 2 = -4.380116 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.893063 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7080 0.1839 0.0098 1.9025 3.8054 0.0000 0.0235 0.0321 0.0359 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5352 5.6114 -1.1426 0.0056 -0.9325 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0799 0.1783 0.1360 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.031270 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346775 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3414 0.0406 -1.1520 0.0117 -1.2818 0.0048 -1.3079 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1429 5.3196 0.0073 0.0096 0.1442 0.0019 0.1043 :VZZ004: EFG INSIDE SPHERE 4 = 1.324004 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.914663933 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3167692681 = 26.1785594171 sum_i Sigma_oo(i)*n(i)/2= 81.9484232506 *n/2= 81.9320298782 :EORB -0.678430855826 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385073195 Ry :2S 001: 2S -59.310437650 Ry :2PP001: 2P* -51.012549100 Ry :2P 001: 2P -50.095134683 Ry :3S 001: 3S -5.978640955 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 617.817 0.000 0.000 -617.817 :1S 002: 1S -860.212039132 Ry :2S 002: 2S -108.345197043 Ry :2PP002: 2P* -96.701647926 Ry :2P 002: 2P -94.014376989 Ry :3S 002: 3S -13.102606310 Ry :3PP002: 3P* -9.191583319 Ry :3P 002: 3P -8.822546967 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.354 0.000 0.000 97.354 :1S 003: 1S -289.310803088 Ry :2S 003: 2S -29.514866469 Ry :2PP003: 2P* -23.843509886 Ry :2P 003: 2P -23.572474380 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777420834 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.974126 0.000000 14883.115165 14889.089291 :RTO002: 2 39.004556 0.000000 34991.541270 35030.545826 :RTO003: 3 61.134121 0.000000 6037.072140 6098.206261 :RTO004: 4 23.386856 0.000000 439.213023 462.599879 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8260219 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0571165 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7882054 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8930630 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467750 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8273760 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0588873 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877449 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928837 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467961 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014090 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004318 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001482 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000627 :DIS : CHARGE DISTANCE ( 0.0014090 for atom 1 spin 1) 0.0005129 :BIG check (qbig,qrms,qtot) 0.470D-03 0.524D-03 0.513D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95737 DISTAN 0.0001510 :CHARG: CLM CHARGE TOTAL 4.31736 DISTAN 0.0003939 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.465D+01 :INFO : Number of Memory Steps 8 Skipping 324 :INFO : Reduction 0.9824 Expected 0.1421 Next 0.1269 All 0.9955 :INFO : Bounds 0.434D-01 0.200D+00 0.788D+00 0.434D-01 :DIRM : MEMORY 8/8 RESCALE 4.646 RED 0.982 PRED 0.142 NEXT 0.127 :INFO : DMIXM and Projections 0.434D-01 0.127D+00 :DIRP : |BROYD|= 0.328D-03 |PRATT|= 0.112D-03 ANGLE= 120.8 DEGREES :DIRB : |BROYD|= 0.749D-03 |PRATT|= 0.725D-03 ANGLE= 96.3 DEGREES MSEC1 MIXING SCHEME WITH 0.043 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8273407 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0589170 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877437 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928827 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467861 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.906428 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 173.921 0.000 0.000 173.921 partial forces :FOR003: 3.ATOM 3.136 0.000 0.000 -3.136 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 173.921 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.136 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 173.921000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.136000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE808:808. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39282E+00 :EFG001: EFG = 0.96692 *10**21 V / m**2 V20 TOT/SRF= 0.83738 -0.02268 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48346 0.00000 0.00000 -0.48346 0.00000 0.00000 0.00000 -0.48346 0.00000 0.00000 -0.48346 0.00000 0.00000 0.00000 0.96692 0.00000 0.00000 0.96692 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17759E+00 :EFG002: EFG = -4.39889 *10**21 V / m**2 V20 TOT/SRF= -3.80955 -0.01422 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19944 0.00000 0.00000 2.19944 0.00000 0.00000 0.00000 2.19944 0.00000 0.00000 2.19944 0.00000 0.00000 0.00000 -4.39889 0.00000 0.00000 -4.39889 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10522E+00 :EFG003: EFG = -0.04442 *10**21 V / m**2 V20 TOT/SRF= -0.03847 -0.01089 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02221 0.00000 0.00000 0.02221 0.00000 0.00000 0.00000 0.02221 0.00000 0.00000 0.02221 0.00000 0.00000 0.00000 -0.04442 0.00000 0.00000 -0.04442 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51421E+00 :EFG004: EFG = 1.30357 *10**21 V / m**2 V20 TOT/SRF= 1.12892 -0.01518 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65178 0.00000 0.00000 -0.65178 0.00000 0.00000 0.00000 -0.65178 0.00000 0.00000 -0.65178 0.00000 0.00000 0.00000 1.30357 0.00000 0.00000 1.30357 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 790.607 0.000 0.000 790.607 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.253 0.000 0.000 -100.253 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4163221E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4163221E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901342E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901342E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312482E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312482E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104828E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104828E-01 :DEN : DENSITY INTEGRALS = -7306.531402 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51794 0.20485 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28671 -0.51794 -0.76877 v5,v5c,v5x -0.51998 0.20485 -0.72484 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14892 0.74862 -0.59970 v5,v5c,v5x 0.14892 0.74862 -0.59970 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3150 E(BOTTOM)= 0.070 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4905446 -3.4905446 -3.4841536 -3.4841536 -3.4811339 :EIG00006: -3.4797211 -2.5415182 -2.5387727 -2.1099727 -2.1098089 :EIG00011: -2.1090071 -2.1090068 -2.1086394 -2.1086394 -2.1085609 :EIG00016: -2.1085609 -2.1071724 -2.1071587 -1.3821406 -1.3257575 :EIG00021: -1.1458955 -1.1458955 -1.1418755 -1.1415843 -1.1415843 :EIG00026: -1.1167998 -0.4271880 -0.3423148 -0.0394988 -0.0394988 :EIG00031: -0.0339269 0.0031133 0.0696881 0.0696881 0.1105524 :EIG00036: 0.1570601 0.1959597 0.1959597 0.2387258 0.2829932 :EIG00041: 0.2829932 0.3505488 0.3763981 0.3990127 0.4225865 :EIG00046: 0.4225865 0.4450144 0.4999414 0.6154055 0.6154055 :EIG00051: 0.6699594 0.6775765 0.7194691 0.7197445 0.7792323 :EIG00056: 0.7975318 0.8166631 0.8668125 0.8668125 0.8747781 :EIG00061: 0.8777969 0.8777969 0.9235424 0.9293421 1.0158467 :EIG00066: 1.0246666 1.0246666 1.1679508 1.2417610 1.2549878 :EIG00071: 1.2549878 1.2788416 1.4460682 1.4484889 1.4513817 :EIG00076: 1.4513817 1.4623924 1.4623924 1.5028976 1.5633690 :EIG00081: 1.6045866 1.6794452 1.7255323 1.7284248 1.7284248 :EIG00086: 1.7944095 1.8117944 1.8117944 1.8269866 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181274 0.227239 2.00000000 :BAN00039: 39 0.206572 0.284523 2.00000000 :BAN00040: 40 0.227818 0.285189 2.00000000 :BAN00041: 41 0.262642 0.317333 2.00000000 :BAN00042: 42 0.284846 0.353136 2.00000000 :BAN00043: 43 0.288707 0.388036 2.00000000 :BAN00044: 44 0.291159 0.399020 2.00000000 :BAN00045: 45 0.347876 0.423071 1.91142159 :BAN00046: 46 0.347876 0.423071 1.87320507 :BAN00047: 47 0.377821 0.509080 0.11850478 :BAN00048: 48 0.378020 0.523438 0.09685985 :BAN00049: 49 0.469573 0.615406 0.00000000 :BAN00050: 50 0.469573 0.615406 0.00000000 :BAN00051: 51 0.658861 0.741096 0.00000000 :BAN00052: 52 0.675908 0.760152 0.00000000 :BAN00053: 53 0.716633 0.785596 0.00000000 Energy to separate low and high energystates: -0.11235 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89932 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49496 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.057881 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3933 6.4422 6.1872 0.0280 2.1280 4.3142 0.0000 1.3080 1.2567 1.1959 2.4265 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3909 6.0631 -3.4459 0.0731 -0.3786 0.0061 -0.6138 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1667 0.3791 0.1997 6.1141 0.3309 0.0219 0.2473 :VZZ001: EFG INSIDE SPHERE 1 = 1.115010 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.789088 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591810.0138 0.0104 0.5473 1.0445 0.0000 2.0030 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0840 -0.3475 0.0107 -0.5231 9.9573 -2.1087 0.0003 -2.3623 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1775 1.5811 0.2038 0.0565 0.3128 0.0101 0.3288 :VZZ002: EFG INSIDE SPHERE 2 = -4.381343 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.893087 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7080 0.1839 0.0098 1.9025 3.8054 0.0000 0.0235 0.0321 0.0359 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5352 5.6114 -1.1426 0.0056 -0.9325 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0799 0.1784 0.1360 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.031407 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346810 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3415 0.0406 -1.1519 0.0117 -1.2818 0.0048 -1.3079 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1429 5.3197 0.0073 0.0096 0.1442 0.0019 0.1043 :VZZ004: EFG INSIDE SPHERE 4 = 1.323477 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.914471006 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3167692681 = 26.1785594171 sum_i Sigma_oo(i)*n(i)/2= 81.9484232506 *n/2= 81.9320298782 :EORB -0.678430855826 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385086832 Ry :2S 001: 2S -59.310438068 Ry :2PP001: 2P* -51.012551540 Ry :2P 001: 2P -50.095136935 Ry :3S 001: 3S -5.978613795 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 617.210 0.000 0.000 -617.210 :1S 002: 1S -860.212027486 Ry :2S 002: 2S -108.345184897 Ry :2PP002: 2P* -96.701635874 Ry :2P 002: 2P -94.014364923 Ry :3S 002: 3S -13.102591540 Ry :3PP002: 3P* -9.191568503 Ry :3P 002: 3P -8.822532092 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.229 0.000 0.000 97.229 :1S 003: 1S -289.310831789 Ry :2S 003: 2S -29.514893958 Ry :2PP003: 2P* -23.843537515 Ry :2P 003: 2P -23.572502001 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777486671 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.973909 0.000000 14883.115792 14889.089700 :RTO002: 2 39.004258 0.000000 34991.542401 35030.546659 :RTO003: 3 61.134214 0.000000 6037.072026 6098.206240 :RTO004: 4 23.386951 0.000000 439.213037 462.599988 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8261973 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0569471 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7882282 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8930866 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3468105 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8273407 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0589170 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877437 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928827 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467861 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015161 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004514 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001643 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000387 :DIS : CHARGE DISTANCE ( 0.0015161 for atom 1 spin 1) 0.0005426 :BIG check (qbig,qrms,qtot) 0.505D-03 0.562D-03 0.543D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95733 DISTAN 0.0001670 :CHARG: CLM CHARGE TOTAL 4.31736 DISTAN 0.0004170 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.468D+01 :INFO : Number of Memory Steps 8 Skipping 325 :INFO : Reduction 1.0827 Expected 0.1269 Next 0.0995 All 1.0598 :INFO : Bounds 0.409D-01 0.200D+00 0.101D+01 0.409D-01 :DIRM : MEMORY 8/8 RESCALE 4.684 RED 1.083 PRED 0.127 NEXT 0.100 :INFO : DMIXM and Projections 0.409D-01 0.995D-01 :DIRP : |BROYD|= 0.366D-03 |PRATT|= 0.118D-03 ANGLE= 122.4 DEGREES :DIRB : |BROYD|= 0.141D-02 |PRATT|= 0.725D-03 ANGLE= 116.8 DEGREES MSEC1 MIXING SCHEME WITH 0.041 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8272855 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0589536 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877435 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928818 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467784 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.906385 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 173.397 0.000 0.000 173.397 partial forces :FOR003: 3.ATOM 3.024 0.000 0.000 -3.024 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 173.397 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.024 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 173.397000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.024000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE809:809. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39284E+00 :EFG001: EFG = 0.96255 *10**21 V / m**2 V20 TOT/SRF= 0.83359 -0.02265 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48128 0.00000 0.00000 -0.48128 0.00000 0.00000 0.00000 -0.48128 0.00000 0.00000 -0.48128 0.00000 0.00000 0.00000 0.96255 0.00000 0.00000 0.96255 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17760E+00 :EFG002: EFG = -4.39631 *10**21 V / m**2 V20 TOT/SRF= -3.80731 -0.01421 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19815 0.00000 0.00000 2.19815 0.00000 0.00000 0.00000 2.19815 0.00000 0.00000 2.19815 0.00000 0.00000 0.00000 -4.39631 0.00000 0.00000 -4.39631 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10520E+00 :EFG003: EFG = -0.04524 *10**21 V / m**2 V20 TOT/SRF= -0.03918 -0.01091 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02262 0.00000 0.00000 0.02262 0.00000 0.00000 0.00000 0.02262 0.00000 0.00000 0.02262 0.00000 0.00000 0.00000 -0.04524 0.00000 0.00000 -0.04524 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51419E+00 :EFG004: EFG = 1.30364 *10**21 V / m**2 V20 TOT/SRF= 1.12899 -0.01518 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65182 0.00000 0.00000 -0.65182 0.00000 0.00000 0.00000 -0.65182 0.00000 0.00000 -0.65182 0.00000 0.00000 0.00000 1.30364 0.00000 0.00000 1.30364 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 790.045 0.000 0.000 790.045 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.192 0.000 0.000 -100.192 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4164576E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4164576E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902258E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3902258E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312512E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312512E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104797E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104797E-01 :DEN : DENSITY INTEGRALS = -7306.531677 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51790 0.20483 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28666 -0.51790 -0.76877 v5,v5c,v5x -0.52001 0.20483 -0.72484 :VZERY:v0,v0c,v0x -0.71386 0.00000 -0.71386 v5,v5c,v5x -0.71386 0.00000 -0.71386 :VZERX:v0,v0c,v0x 0.14892 0.74862 -0.59970 v5,v5c,v5x 0.14892 0.74862 -0.59970 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3150 E(BOTTOM)= 0.070 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4905182 -3.4905182 -3.4841272 -3.4841272 -3.4810860 :EIG00006: -3.4796732 -2.5415330 -2.5387874 -2.1099677 -2.1098039 :EIG00011: -2.1090020 -2.1090017 -2.1086355 -2.1086355 -2.1085569 :EIG00016: -2.1085569 -2.1071690 -2.1071552 -1.3821699 -1.3257890 :EIG00021: -1.1459110 -1.1459110 -1.1418884 -1.1415998 -1.1415998 :EIG00026: -1.1168145 -0.4271746 -0.3423074 -0.0395279 -0.0395279 :EIG00031: -0.0339514 0.0030839 0.0696573 0.0696573 0.1105667 :EIG00036: 0.1570761 0.1959855 0.1959855 0.2387502 0.2830143 :EIG00041: 0.2830143 0.3505848 0.3764234 0.3990389 0.4226137 :EIG00046: 0.4226137 0.4450372 0.4999412 0.6154182 0.6154182 :EIG00051: 0.6699609 0.6775724 0.7194802 0.7197378 0.7792169 :EIG00056: 0.7975211 0.8166483 0.8668054 0.8668054 0.8747699 :EIG00061: 0.8777876 0.8777876 0.9235352 0.9293557 1.0158476 :EIG00066: 1.0246681 1.0246681 1.1679514 1.2417643 1.2549874 :EIG00071: 1.2549874 1.2788294 1.4460778 1.4484966 1.4513902 :EIG00076: 1.4513902 1.4623858 1.4623858 1.5028955 1.5633775 :EIG00081: 1.6045839 1.6794410 1.7255343 1.7284249 1.7284249 :EIG00086: 1.7943908 1.8117951 1.8117951 1.8269917 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181290 0.227250 2.00000000 :BAN00039: 39 0.206595 0.284547 2.00000000 :BAN00040: 40 0.227842 0.285200 2.00000000 :BAN00041: 41 0.262661 0.317361 2.00000000 :BAN00042: 42 0.284875 0.353173 2.00000000 :BAN00043: 43 0.288739 0.388058 2.00000000 :BAN00044: 44 0.291170 0.399046 2.00000777 :BAN00045: 45 0.347909 0.423098 1.91140427 :BAN00046: 46 0.347909 0.423098 1.87318865 :BAN00047: 47 0.377858 0.509096 0.11850978 :BAN00048: 48 0.378057 0.523453 0.09688953 :BAN00049: 49 0.469601 0.615418 0.00000000 :BAN00050: 50 0.469601 0.615418 0.00000000 :BAN00051: 51 0.658852 0.741097 0.00000000 :BAN00052: 52 0.675904 0.760148 0.00000000 :BAN00053: 53 0.716640 0.785591 0.00000000 Energy to separate low and high energystates: -0.11238 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89934 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49498 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.057661 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3933 6.4422 6.1870 0.0280 2.1280 4.3142 0.0000 1.3080 1.2568 1.1959 2.4264 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3909 6.0631 -3.4458 0.0731 -0.3786 0.0061 -0.6138 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1668 0.3791 0.1997 6.1139 0.3309 0.0219 0.2473 :VZZ001: EFG INSIDE SPHERE 1 = 1.122106 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.789142 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591810.0138 0.0104 0.5473 1.0445 0.0000 2.0030 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0841 -0.3475 0.0107 -0.5231 9.9573 -2.1087 0.0003 -2.3624 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1775 1.5812 0.2038 0.0565 0.3128 0.0101 0.3288 :VZZ002: EFG INSIDE SPHERE 2 = -4.382462 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.893107 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7080 0.1840 0.0098 1.9025 3.8054 0.0000 0.0235 0.0321 0.0359 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5352 5.6114 -1.1426 0.0056 -0.9325 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0799 0.1784 0.1360 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.031552 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346837 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3603 0.0213 0.0067 1.7760 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3415 0.0406 -1.1519 0.0117 -1.2818 0.0048 -1.3079 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1429 5.3197 0.0072 0.0096 0.1442 0.0019 0.1043 :VZZ004: EFG INSIDE SPHERE 4 = 1.323166 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.914094525 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3167692681 = 26.1785594171 sum_i Sigma_oo(i)*n(i)/2= 81.9484232506 *n/2= 81.9320298782 :EORB -0.678430855826 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385085134 Ry :2S 001: 2S -59.310422219 Ry :2PP001: 2P* -51.012537579 Ry :2P 001: 2P -50.095122803 Ry :3S 001: 3S -5.978580307 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 616.851 0.000 0.000 -616.851 :1S 002: 1S -860.212022781 Ry :2S 002: 2S -108.345181169 Ry :2PP002: 2P* -96.701632021 Ry :2P 002: 2P -94.014361087 Ry :3S 002: 3S -13.102587471 Ry :3PP002: 3P* -9.191564384 Ry :3P 002: 3P -8.822527944 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.205 0.000 0.000 97.205 :1S 003: 1S -289.310853845 Ry :2S 003: 2S -29.514912057 Ry :2PP003: 2P* -23.843556039 Ry :2P 003: 2P -23.572520499 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777533057 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.973743 0.000000 14883.116252 14889.089995 :RTO002: 2 39.004182 0.000000 34991.542421 35030.546603 :RTO003: 3 61.134286 0.000000 6037.072067 6098.206354 :RTO004: 4 23.387036 0.000000 439.213053 462.600089 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8264351 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0567267 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7882829 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8931066 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3468373 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8272855 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0589536 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877435 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928818 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467784 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0017054 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005009 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001787 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000440 :DIS : CHARGE DISTANCE ( 0.0017054 for atom 1 spin 1) 0.0006073 :BIG check (qbig,qrms,qtot) 0.568D-03 0.632D-03 0.607D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95741 DISTAN 0.0001867 :CHARG: CLM CHARGE TOTAL 4.31736 DISTAN 0.0004699 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.473D+01 :INFO : Number of Memory Steps 8 Skipping 326 :INFO : Reduction 1.1225 Expected 0.0995 Next 0.0642 All 1.1267 :INFO : Bounds 0.363D-01 0.200D+00 0.156D+01 0.363D-01 :DIRM : MEMORY 8/8 RESCALE 4.726 RED 1.122 PRED 0.100 NEXT 0.064 :INFO : DMIXM and Projections 0.363D-01 0.642D-01 :DIRP : |BROYD|= 0.806D-03 |PRATT|= 0.118D-03 ANGLE= 118.1 DEGREES :DIRB : |BROYD|= 0.314D-02 |PRATT|= 0.726D-03 ANGLE= 121.4 DEGREES MSEC1 MIXING SCHEME WITH 0.036 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8271687 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0590228 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877425 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928792 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467713 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.906333 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 173.194 0.000 0.000 173.194 partial forces :FOR003: 3.ATOM 2.987 0.000 0.000 -2.987 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 173.194 partial forces :FCA003: 3.ATOM 0.000 0.000 -2.987 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 173.194000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -2.987000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE810:810. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39287E+00 :EFG001: EFG = 0.95360 *10**21 V / m**2 V20 TOT/SRF= 0.82585 -0.02261 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.47680 0.00000 0.00000 -0.47680 0.00000 0.00000 0.00000 -0.47680 0.00000 0.00000 -0.47680 0.00000 0.00000 0.00000 0.95360 0.00000 0.00000 0.95360 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17759E+00 :EFG002: EFG = -4.39277 *10**21 V / m**2 V20 TOT/SRF= -3.80425 -0.01421 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19638 0.00000 0.00000 2.19638 0.00000 0.00000 0.00000 2.19638 0.00000 0.00000 2.19638 0.00000 0.00000 0.00000 -4.39277 0.00000 0.00000 -4.39277 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10519E+00 :EFG003: EFG = -0.04715 *10**21 V / m**2 V20 TOT/SRF= -0.04084 -0.01094 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02358 0.00000 0.00000 0.02358 0.00000 0.00000 0.00000 0.02358 0.00000 0.00000 0.02358 0.00000 0.00000 0.00000 -0.04715 0.00000 0.00000 -0.04715 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51417E+00 :EFG004: EFG = 1.30364 *10**21 V / m**2 V20 TOT/SRF= 1.12899 -0.01518 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65182 0.00000 0.00000 -0.65182 0.00000 0.00000 0.00000 -0.65182 0.00000 0.00000 -0.65182 0.00000 0.00000 0.00000 1.30364 0.00000 0.00000 1.30364 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 789.683 0.000 0.000 789.683 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.271 0.000 0.000 -100.271 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4166878E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4166878E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903798E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3903798E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312677E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312677E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104721E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104721E-01 :DEN : DENSITY INTEGRALS = -7306.533070 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51784 0.20481 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28660 -0.51784 -0.76876 v5,v5c,v5x -0.52003 0.20481 -0.72484 :VZERY:v0,v0c,v0x -0.71386 0.00000 -0.71386 v5,v5c,v5x -0.71386 0.00000 -0.71386 :VZERX:v0,v0c,v0x 0.14892 0.74861 -0.59970 v5,v5c,v5x 0.14892 0.74861 -0.59970 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3150 E(BOTTOM)= 0.070 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4904658 -3.4904658 -3.4840747 -3.4840747 -3.4809880 :EIG00006: -3.4795751 -2.5415479 -2.5388022 -2.1099706 -2.1098068 :EIG00011: -2.1090046 -2.1090044 -2.1086399 -2.1086399 -2.1085614 :EIG00016: -2.1085614 -2.1071742 -2.1071605 -1.3821961 -1.3258172 :EIG00021: -1.1459269 -1.1459269 -1.1419004 -1.1416157 -1.1416157 :EIG00026: -1.1168281 -0.4271654 -0.3423055 -0.0395537 -0.0395537 :EIG00031: -0.0339734 0.0030568 0.0696298 0.0696298 0.1105880 :EIG00036: 0.1571005 0.1960272 0.1960272 0.2387896 0.2830439 :EIG00041: 0.2830439 0.3506521 0.3764733 0.3990869 0.4226611 :EIG00046: 0.4226611 0.4450789 0.4999421 0.6154402 0.6154402 :EIG00051: 0.6699589 0.6775709 0.7194959 0.7197287 0.7792015 :EIG00056: 0.7975105 0.8166331 0.8667990 0.8667990 0.8747622 :EIG00061: 0.8777782 0.8777782 0.9235310 0.9293774 1.0158496 :EIG00066: 1.0246689 1.0246689 1.1679545 1.2417679 1.2549872 :EIG00071: 1.2549872 1.2788186 1.4460864 1.4484993 1.4514018 :EIG00076: 1.4514018 1.4623793 1.4623793 1.5028931 1.5633885 :EIG00081: 1.6045825 1.6794359 1.7255321 1.7284233 1.7284233 :EIG00086: 1.7943755 1.8117950 1.8117950 1.8269936 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181307 0.227261 2.00000000 :BAN00039: 39 0.206631 0.284591 2.00000000 :BAN00040: 40 0.227878 0.285219 2.00000000 :BAN00041: 41 0.262690 0.317410 2.00000000 :BAN00042: 42 0.284922 0.353242 2.00000000 :BAN00043: 43 0.288795 0.388103 2.00000000 :BAN00044: 44 0.291181 0.399094 2.00000000 :BAN00045: 45 0.347971 0.423146 1.91139249 :BAN00046: 46 0.347971 0.423146 1.87315536 :BAN00047: 47 0.377928 0.509124 0.11850674 :BAN00048: 48 0.378127 0.523478 0.09694540 :BAN00049: 49 0.469653 0.615440 0.00000000 :BAN00050: 50 0.469653 0.615440 0.00000000 :BAN00051: 51 0.658840 0.741101 0.00000000 :BAN00052: 52 0.675901 0.760142 0.00000000 :BAN00053: 53 0.716642 0.785586 0.00000000 Energy to separate low and high energystates: -0.11241 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89939 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49503 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.057205 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3933 6.4422 6.1866 0.0280 2.1280 4.3142 0.0000 1.3078 1.2568 1.1960 2.4260 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3909 6.0631 -3.4458 0.0731 -0.3786 0.0061 -0.6138 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3030 0.1668 0.3791 0.1998 6.1135 0.3310 0.0219 0.2474 :VZZ001: EFG INSIDE SPHERE 1 = 1.136926 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.789277 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591910.0138 0.0104 0.5474 1.0446 0.0000 2.0030 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0841 -0.3475 0.0107 -0.5232 9.9573 -2.1087 0.0003 -2.3625 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0868 0.1775 1.5813 0.2038 0.0565 0.3129 0.0101 0.3289 :VZZ002: EFG INSIDE SPHERE 2 = -4.384331 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.893142 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7080 0.1840 0.0098 1.9025 3.8054 0.0000 0.0235 0.0321 0.0359 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5353 5.6114 -1.1426 0.0056 -0.9325 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0799 0.1784 0.1360 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.031804 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346868 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3603 0.0213 0.0067 1.7760 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3415 0.0406 -1.1519 0.0117 -1.2819 0.0048 -1.3079 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1430 5.3197 0.0072 0.0096 0.1443 0.0019 0.1043 :VZZ004: EFG INSIDE SPHERE 4 = 1.322867 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.913080717 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3167692681 = 26.1785594171 sum_i Sigma_oo(i)*n(i)/2= 81.9484232506 *n/2= 81.9320298782 :EORB -0.678430855826 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385052892 Ry :2S 001: 2S -59.310367771 Ry :2PP001: 2P* -51.012485813 Ry :2P 001: 2P -50.095070797 Ry :3S 001: 3S -5.978511401 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 616.522 0.000 0.000 -616.522 :1S 002: 1S -860.212022801 Ry :2S 002: 2S -108.345183873 Ry :2PP002: 2P* -96.701634356 Ry :2P 002: 2P -94.014363471 Ry :3S 002: 3S -13.102591656 Ry :3PP002: 3P* -9.191568487 Ry :3P 002: 3P -8.822532030 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.265 0.000 0.000 97.265 :1S 003: 1S -289.310883315 Ry :2S 003: 2S -29.514933512 Ry :2PP003: 2P* -23.843578348 Ry :2P 003: 2P -23.572542754 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777579628 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.973508 0.000000 14883.116713 14889.090221 :RTO002: 2 39.004284 0.000000 34991.541432 35030.545717 :RTO003: 3 61.134397 0.000000 6037.072268 6098.206666 :RTO004: 4 23.387139 0.000000 439.213073 462.600212 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8269470 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0562711 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7884171 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8931415 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3468677 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8271687 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0590228 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877425 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928792 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467713 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0021341 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006264 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002062 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000767 :DIS : CHARGE DISTANCE ( 0.0021341 for atom 1 spin 1) 0.0007608 :BIG check (qbig,qrms,qtot) 0.711D-03 0.790D-03 0.761D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95763 DISTAN 0.0002264 :CHARG: CLM CHARGE TOTAL 4.31737 DISTAN 0.0005952 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.478D+01 :INFO : Number of Memory Steps 8 Skipping 327 :INFO : Reduction 1.2398 Expected 0.0642 Next 0.0514 All 1.2652 :INFO : Bounds 0.287D-01 0.200D+00 0.195D+01 0.287D-01 :DIRM : MEMORY 8/8 RESCALE 4.779 RED 1.240 PRED 0.064 NEXT 0.051 :INFO : DMIXM and Projections 0.287D-01 0.514D-01 :DIRP : |BROYD|= 0.812D-04 |PRATT|= 0.115D-03 ANGLE= 143.5 DEGREES :DIRB : |BROYD|= 0.302D-03 |PRATT|= 0.726D-03 ANGLE= 126.8 DEGREES MSEC1 MIXING SCHEME WITH 0.029 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8271506 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0590329 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877411 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928785 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467721 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.906229 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 173.161 0.000 0.000 173.161 partial forces :FOR003: 3.ATOM 3.006 0.000 0.000 -3.006 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 173.161 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.006 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 173.161000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.006000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE811:811. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39287E+00 :EFG001: EFG = 0.95169 *10**21 V / m**2 V20 TOT/SRF= 0.82419 -0.02261 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.47585 0.00000 0.00000 -0.47585 0.00000 0.00000 0.00000 -0.47585 0.00000 0.00000 -0.47585 0.00000 0.00000 0.00000 0.95169 0.00000 0.00000 0.95169 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17760E+00 :EFG002: EFG = -4.39262 *10**21 V / m**2 V20 TOT/SRF= -3.80412 -0.01422 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19631 0.00000 0.00000 2.19631 0.00000 0.00000 0.00000 2.19631 0.00000 0.00000 2.19631 0.00000 0.00000 0.00000 -4.39262 0.00000 0.00000 -4.39262 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10519E+00 :EFG003: EFG = -0.04724 *10**21 V / m**2 V20 TOT/SRF= -0.04091 -0.01094 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02362 0.00000 0.00000 0.02362 0.00000 0.00000 0.00000 0.02362 0.00000 0.00000 0.02362 0.00000 0.00000 0.00000 -0.04724 0.00000 0.00000 -0.04724 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51417E+00 :EFG004: EFG = 1.30363 *10**21 V / m**2 V20 TOT/SRF= 1.12897 -0.01518 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65181 0.00000 0.00000 -0.65181 0.00000 0.00000 0.00000 -0.65181 0.00000 0.00000 -0.65181 0.00000 0.00000 0.00000 1.30363 0.00000 0.00000 1.30363 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 789.568 0.000 0.000 789.568 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.275 0.000 0.000 -100.275 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4167326E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4167326E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3904032E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3904032E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312667E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312667E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104715E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104715E-01 :DEN : DENSITY INTEGRALS = -7306.533355 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51783 0.20481 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28659 -0.51783 -0.76876 v5,v5c,v5x -0.52003 0.20481 -0.72484 :VZERY:v0,v0c,v0x -0.71386 0.00000 -0.71386 v5,v5c,v5x -0.71386 0.00000 -0.71386 :VZERX:v0,v0c,v0x 0.14891 0.74861 -0.59970 v5,v5c,v5x 0.14891 0.74861 -0.59970 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3150 E(BOTTOM)= 0.070 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4904577 -3.4904577 -3.4840665 -3.4840665 -3.4809721 :EIG00006: -3.4795592 -2.5415517 -2.5388060 -2.1099707 -2.1098068 :EIG00011: -2.1090047 -2.1090044 -2.1086399 -2.1086399 -2.1085614 :EIG00016: -2.1085614 -2.1071742 -2.1071605 -1.3821994 -1.3258204 :EIG00021: -1.1459308 -1.1459308 -1.1419038 -1.1416196 -1.1416196 :EIG00026: -1.1168315 -0.4271626 -0.3423042 -0.0395570 -0.0395570 :EIG00031: -0.0339761 0.0030535 0.0696266 0.0696266 0.1105921 :EIG00036: 0.1571050 0.1960345 0.1960345 0.2387965 0.2830495 :EIG00041: 0.2830495 0.3506633 0.3764814 0.3990943 0.4226691 :EIG00046: 0.4226691 0.4450858 0.4999426 0.6154439 0.6154439 :EIG00051: 0.6699594 0.6775704 0.7194989 0.7197272 0.7791977 :EIG00056: 0.7975080 0.8166293 0.8667972 0.8667972 0.8747605 :EIG00061: 0.8777758 0.8777758 0.9235302 0.9293811 1.0158499 :EIG00066: 1.0246693 1.0246693 1.1679550 1.2417689 1.2549872 :EIG00071: 1.2549872 1.2788162 1.4460884 1.4485004 1.4514040 :EIG00076: 1.4514040 1.4623785 1.4623785 1.5028925 1.5633911 :EIG00081: 1.6045823 1.6794352 1.7255330 1.7284233 1.7284233 :EIG00086: 1.7943723 1.8117952 1.8117952 1.8269953 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181311 0.227263 2.00000000 :BAN00039: 39 0.206638 0.284598 2.00000000 :BAN00040: 40 0.227885 0.285223 2.00000000 :BAN00041: 41 0.262695 0.317418 2.00000000 :BAN00042: 42 0.284930 0.353253 2.00000000 :BAN00043: 43 0.288805 0.388111 2.00000000 :BAN00044: 44 0.291184 0.399102 2.00000000 :BAN00045: 45 0.347982 0.423154 1.91138873 :BAN00046: 46 0.347982 0.423154 1.87314934 :BAN00047: 47 0.377939 0.509129 0.11850699 :BAN00048: 48 0.378138 0.523482 0.09695494 :BAN00049: 49 0.469661 0.615444 0.00000000 :BAN00050: 50 0.469661 0.615444 0.00000000 :BAN00051: 51 0.658838 0.741101 0.00000000 :BAN00052: 52 0.675900 0.760141 0.00000000 :BAN00053: 53 0.716644 0.785585 0.00000000 Energy to separate low and high energystates: -0.11241 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89940 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49504 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.057134 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3933 6.4422 6.1865 0.0280 2.1280 4.3142 0.0000 1.3078 1.2568 1.1960 2.4259 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0902 -0.3909 6.0630 -3.4458 0.0731 -0.3786 0.0061 -0.6138 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3030 0.1668 0.3791 0.1998 6.1134 0.3310 0.0219 0.2474 :VZZ001: EFG INSIDE SPHERE 1 = 1.139456 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.789296 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.592010.0138 0.0104 0.5474 1.0446 0.0000 2.0030 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0841 -0.3475 0.0107 -0.5232 9.9573 -2.1087 0.0003 -2.3625 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0868 0.1775 1.5813 0.2038 0.0565 0.3129 0.0101 0.3289 :VZZ002: EFG INSIDE SPHERE 2 = -4.384609 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.893149 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7080 0.1840 0.0098 1.9025 3.8054 0.0000 0.0235 0.0321 0.0359 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5353 5.6114 -1.1426 0.0056 -0.9325 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0799 0.1784 0.1360 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.031837 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346870 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3603 0.0213 0.0067 1.7760 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3415 0.0406 -1.1519 0.0117 -1.2819 0.0048 -1.3079 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1430 5.3197 0.0072 0.0096 0.1443 0.0019 0.1043 :VZZ004: EFG INSIDE SPHERE 4 = 1.322813 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.912893766 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3167692681 = 26.1785594171 sum_i Sigma_oo(i)*n(i)/2= 81.9484232506 *n/2= 81.9320298782 :EORB -0.678430855826 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385046167 Ry :2S 001: 2S -59.310358531 Ry :2PP001: 2P* -51.012476891 Ry :2P 001: 2P -50.095061847 Ry :3S 001: 3S -5.978500502 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 616.457 0.000 0.000 -616.457 :1S 002: 1S -860.212023219 Ry :2S 002: 2S -108.345184268 Ry :2PP002: 2P* -96.701634757 Ry :2P 002: 2P -94.014363872 Ry :3S 002: 3S -13.102591726 Ry :3PP002: 3P* -9.191568546 Ry :3P 002: 3P -8.822532079 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.268 0.000 0.000 97.268 :1S 003: 1S -289.310887456 Ry :2S 003: 2S -29.514937527 Ry :2PP003: 2P* -23.843582379 Ry :2P 003: 2P -23.572546784 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777582105 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.973466 0.000000 14883.116750 14889.090216 :RTO002: 2 39.004283 0.000000 34991.541538 35030.545821 :RTO003: 3 61.134420 0.000000 6037.072258 6098.206678 :RTO004: 4 23.387140 0.000000 439.213072 462.600211 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8270308 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0562006 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7884364 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8931488 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3468698 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8271506 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0590329 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877411 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928785 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467721 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0021966 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006451 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002121 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000769 :DIS : CHARGE DISTANCE ( 0.0021966 for atom 1 spin 1) 0.0007827 :BIG check (qbig,qrms,qtot) 0.732D-03 0.813D-03 0.783D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95764 DISTAN 0.0002323 :CHARG: CLM CHARGE TOTAL 4.31737 DISTAN 0.0006122 :REDuction and DMIX in Broyd: 1.0984 0.2000 :INFO : Dynamic rescale 0.483D+01 :INFO : Number of Memory Steps 8 Skipping 328 :INFO : Reduction 1.0274 Expected 0.0514 Next 0.0488 All 1.0285 :INFO : Bounds 0.279D-01 0.200D+00 0.205D+01 0.279D-01 :DIRM : MEMORY 8/8 RESCALE 4.833 RED 1.027 PRED 0.051 NEXT 0.049 :INFO : DMIXM and Projections 0.279D-01 0.488D-01 :DIRP : |BROYD|= 0.120D-02 |PRATT|= 0.116D-03 ANGLE= 38.0 DEGREES :DIRB : |BROYD|= 0.459D-02 |PRATT|= 0.726D-03 ANGLE= 55.2 DEGREES MSEC1 MIXING SCHEME WITH 0.028 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8273911 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0588955 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877570 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928849 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467670 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.906213 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 173.111 0.000 0.000 173.111 partial forces :FOR003: 3.ATOM 3.007 0.000 0.000 -3.007 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 173.111 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.007 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 173.111000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.007000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE812:812. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39280E+00 :EFG001: EFG = 0.97376 *10**21 V / m**2 V20 TOT/SRF= 0.84330 -0.02269 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48688 0.00000 0.00000 -0.48688 0.00000 0.00000 0.00000 -0.48688 0.00000 0.00000 -0.48688 0.00000 0.00000 0.00000 0.97376 0.00000 0.00000 0.97376 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17758E+00 :EFG002: EFG = -4.39676 *10**21 V / m**2 V20 TOT/SRF= -3.80771 -0.01419 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19838 0.00000 0.00000 2.19838 0.00000 0.00000 0.00000 2.19838 0.00000 0.00000 2.19838 0.00000 0.00000 0.00000 -4.39676 0.00000 0.00000 -4.39676 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10523E+00 :EFG003: EFG = -0.04548 *10**21 V / m**2 V20 TOT/SRF= -0.03939 -0.01089 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02274 0.00000 0.00000 0.02274 0.00000 0.00000 0.00000 0.02274 0.00000 0.00000 0.02274 0.00000 0.00000 0.00000 -0.04548 0.00000 0.00000 -0.04548 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51422E+00 :EFG004: EFG = 1.30379 *10**21 V / m**2 V20 TOT/SRF= 1.12911 -0.01519 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65189 0.00000 0.00000 -0.65189 0.00000 0.00000 0.00000 -0.65189 0.00000 0.00000 -0.65189 0.00000 0.00000 0.00000 1.30379 0.00000 0.00000 1.30379 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 790.981 0.000 0.000 790.981 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.201 0.000 0.000 -100.201 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4161346E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4161346E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3900676E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3900676E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312726E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312726E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104812E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104812E-01 :DEN : DENSITY INTEGRALS = -7306.530251 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51796 0.20485 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28672 -0.51796 -0.76877 v5,v5c,v5x -0.51999 0.20485 -0.72484 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14893 0.74862 -0.59969 v5,v5c,v5x 0.14893 0.74862 -0.59969 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3150 E(BOTTOM)= 0.070 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4905639 -3.4905639 -3.4841729 -3.4841729 -3.4811711 :EIG00006: -3.4797583 -2.5415049 -2.5387593 -2.1099695 -2.1098057 :EIG00011: -2.1090039 -2.1090036 -2.1086386 -2.1086386 -2.1085601 :EIG00016: -2.1085601 -2.1071723 -2.1071586 -1.3821499 -1.3257701 :EIG00021: -1.1458823 -1.1458823 -1.1418626 -1.1415710 -1.1415710 :EIG00026: -1.1167895 -0.4271971 -0.3423193 -0.0395075 -0.0395075 :EIG00031: -0.0339353 0.0031040 0.0696763 0.0696763 0.1105409 :EIG00036: 0.1570465 0.1959419 0.1959419 0.2387065 0.2829786 :EIG00041: 0.2829786 0.3505222 0.3763787 0.3989955 0.4225675 :EIG00046: 0.4225675 0.4449965 0.4999381 0.6153978 0.6153978 :EIG00051: 0.6699551 0.6775787 0.7194600 0.7197475 0.7792453 :EIG00056: 0.7975398 0.8166766 0.8668184 0.8668184 0.8747836 :EIG00061: 0.8778059 0.8778059 0.9235418 0.9293337 1.0158471 :EIG00066: 1.0246638 1.0246638 1.1679477 1.2417577 1.2549879 :EIG00071: 1.2549879 1.2788474 1.4460629 1.4484868 1.4513760 :EIG00076: 1.4513760 1.4623915 1.4623915 1.5028996 1.5633592 :EIG00081: 1.6045850 1.6794458 1.7255237 1.7284242 1.7284242 :EIG00086: 1.7944150 1.8117933 1.8117933 1.8269767 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181264 0.227233 2.00000000 :BAN00039: 39 0.206556 0.284505 2.00000000 :BAN00040: 40 0.227801 0.285179 2.00000000 :BAN00041: 41 0.262629 0.317312 2.00000000 :BAN00042: 42 0.284826 0.353109 2.00000000 :BAN00043: 43 0.288683 0.388018 2.00000000 :BAN00044: 44 0.291150 0.399003 2.00000000 :BAN00045: 45 0.347851 0.423052 1.91143323 :BAN00046: 46 0.347851 0.423052 1.87322655 :BAN00047: 47 0.377794 0.509069 0.11850237 :BAN00048: 48 0.377993 0.523428 0.09683784 :BAN00049: 49 0.469552 0.615398 0.00000000 :BAN00050: 50 0.469552 0.615398 0.00000000 :BAN00051: 51 0.658867 0.741095 0.00000000 :BAN00052: 52 0.675911 0.760155 0.00000000 :BAN00053: 53 0.716626 0.785599 0.00000000 Energy to separate low and high energystates: -0.11236 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89930 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49494 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.058043 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3933 6.4422 6.1874 0.0280 2.1280 4.3142 0.0000 1.3081 1.2567 1.1959 2.4267 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3909 6.0631 -3.4459 0.0731 -0.3786 0.0061 -0.6138 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1667 0.3791 0.1997 6.1142 0.3309 0.0219 0.2473 :VZZ001: EFG INSIDE SPHERE 1 = 1.109082 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.789045 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591710.0138 0.0104 0.5473 1.0444 0.0000 2.0030 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0840 -0.3475 0.0107 -0.5231 9.9573 -2.1087 0.0003 -2.3623 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1774 1.5810 0.2038 0.0565 0.3127 0.0101 0.3288 :VZZ002: EFG INSIDE SPHERE 2 = -4.381020 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.893059 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7080 0.1839 0.0098 1.9025 3.8054 0.0000 0.0235 0.0321 0.0359 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5352 5.6114 -1.1426 0.0056 -0.9325 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0799 0.1783 0.1360 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.031383 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346832 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3603 0.0213 0.0067 1.7760 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3415 0.0406 -1.1519 0.0117 -1.2818 0.0048 -1.3079 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1429 5.3197 0.0072 0.0096 0.1442 0.0019 0.1043 :VZZ004: EFG INSIDE SPHERE 4 = 1.323521 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.915127463 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3167692681 = 26.1785594171 sum_i Sigma_oo(i)*n(i)/2= 81.9484232506 *n/2= 81.9320298782 :EORB -0.678430855826 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385114046 Ry :2S 001: 2S -59.310465349 Ry :2PP001: 2P* -51.012578721 Ry :2P 001: 2P -50.095164124 Ry :3S 001: 3S -5.978639191 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 617.297 0.000 0.000 -617.297 :1S 002: 1S -860.212019124 Ry :2S 002: 2S -108.345179336 Ry :2PP002: 2P* -96.701629915 Ry :2P 002: 2P -94.014359019 Ry :3S 002: 3S -13.102589563 Ry :3PP002: 3P* -9.191566531 Ry :3P 002: 3P -8.822530169 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.213 0.000 0.000 97.213 :1S 003: 1S -289.310831429 Ry :2S 003: 2S -29.514886082 Ry :2PP003: 2P* -23.843530432 Ry :2P 003: 2P -23.572494868 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777527770 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.974016 0.000000 14883.116001 14889.090017 :RTO002: 2 39.004278 0.000000 34991.540675 35030.544954 :RTO003: 3 61.134141 0.000000 6037.072303 6098.206444 :RTO004: 4 23.387074 0.000000 439.213073 462.600147 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8259696 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0571097 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7881853 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8930593 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3468319 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8273911 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0588955 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877570 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928849 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467670 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013864 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004020 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001413 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000528 :DIS : CHARGE DISTANCE ( 0.0013864 for atom 1 spin 1) 0.0004956 :BIG check (qbig,qrms,qtot) 0.462D-03 0.513D-03 0.496D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95748 DISTAN 0.0001513 :CHARG: CLM CHARGE TOTAL 4.31736 DISTAN 0.0003879 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.488D+01 :INFO : Number of Memory Steps 8 Skipping 329 :INFO : Reduction 0.6425 Expected 0.0488 Next 0.0755 All 0.6341 :INFO : Bounds 0.440D-01 0.200D+00 0.133D+01 0.440D-01 :DIRM : MEMORY 8/8 RESCALE 4.881 RED 0.643 PRED 0.049 NEXT 0.075 :INFO : DMIXM and Projections 0.440D-01 0.755D-01 :DIRP : |BROYD|= 0.769D-04 |PRATT|= 0.120D-03 ANGLE= 119.7 DEGREES :DIRB : |BROYD|= 0.208D-03 |PRATT|= 0.726D-03 ANGLE= 116.9 DEGREES MSEC1 MIXING SCHEME WITH 0.044 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8273805 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0589027 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877565 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928847 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467659 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.906425 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 173.684 0.000 0.000 173.684 partial forces :FOR003: 3.ATOM 2.988 0.000 0.000 -2.988 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 173.684 partial forces :FCA003: 3.ATOM 0.000 0.000 -2.988 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 173.684000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -2.988000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE813:813. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39280E+00 :EFG001: EFG = 0.97342 *10**21 V / m**2 V20 TOT/SRF= 0.84301 -0.02269 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48671 0.00000 0.00000 -0.48671 0.00000 0.00000 0.00000 -0.48671 0.00000 0.00000 -0.48671 0.00000 0.00000 0.00000 0.97342 0.00000 0.00000 0.97342 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17759E+00 :EFG002: EFG = -4.39584 *10**21 V / m**2 V20 TOT/SRF= -3.80691 -0.01418 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19792 0.00000 0.00000 2.19792 0.00000 0.00000 0.00000 2.19792 0.00000 0.00000 2.19792 0.00000 0.00000 0.00000 -4.39584 0.00000 0.00000 -4.39584 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10523E+00 :EFG003: EFG = -0.04563 *10**21 V / m**2 V20 TOT/SRF= -0.03952 -0.01090 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02282 0.00000 0.00000 0.02282 0.00000 0.00000 0.00000 0.02282 0.00000 0.00000 0.02282 0.00000 0.00000 0.00000 -0.04563 0.00000 0.00000 -0.04563 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51421E+00 :EFG004: EFG = 1.30382 *10**21 V / m**2 V20 TOT/SRF= 1.12914 -0.01519 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65191 0.00000 0.00000 -0.65191 0.00000 0.00000 0.00000 -0.65191 0.00000 0.00000 -0.65191 0.00000 0.00000 0.00000 1.30382 0.00000 0.00000 1.30382 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 790.825 0.000 0.000 790.825 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.184 0.000 0.000 -100.184 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4161580E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4161580E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3900891E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3900891E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312717E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312717E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104807E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104807E-01 :DEN : DENSITY INTEGRALS = -7306.530249 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51795 0.20485 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28672 -0.51795 -0.76877 v5,v5c,v5x -0.51999 0.20485 -0.72484 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14893 0.74862 -0.59969 v5,v5c,v5x 0.14893 0.74862 -0.59969 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3150 E(BOTTOM)= 0.070 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4905589 -3.4905589 -3.4841680 -3.4841680 -3.4811638 :EIG00006: -3.4797511 -2.5415083 -2.5387627 -2.1099685 -2.1098047 :EIG00011: -2.1090029 -2.1090026 -2.1086380 -2.1086380 -2.1085595 :EIG00016: -2.1085595 -2.1071718 -2.1071581 -1.3821555 -1.3257761 :EIG00021: -1.1458857 -1.1458857 -1.1418655 -1.1415745 -1.1415745 :EIG00026: -1.1167928 -0.4271944 -0.3423177 -0.0395131 -0.0395131 :EIG00031: -0.0339401 0.0030984 0.0696704 0.0696704 0.1105431 :EIG00036: 0.1570494 0.1959465 0.1959465 0.2387113 0.2829825 :EIG00041: 0.2829825 0.3505281 0.3763827 0.3990006 0.4225722 :EIG00046: 0.4225722 0.4450011 0.4999378 0.6154000 0.6154000 :EIG00051: 0.6699554 0.6775777 0.7194623 0.7197463 0.7792419 :EIG00056: 0.7975374 0.8166733 0.8668168 0.8668168 0.8747816 :EIG00061: 0.8778038 0.8778038 0.9235400 0.9293359 1.0158472 :EIG00066: 1.0246639 1.0246639 1.1679476 1.2417580 1.2549875 :EIG00071: 1.2549875 1.2788444 1.4460650 1.4484886 1.4513774 :EIG00076: 1.4513774 1.4623901 1.4623901 1.5028991 1.5633606 :EIG00081: 1.6045842 1.6794449 1.7255241 1.7284242 1.7284242 :EIG00086: 1.7944109 1.8117933 1.8117933 1.8269777 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181267 0.227236 2.00000000 :BAN00039: 39 0.206560 0.284509 2.00000000 :BAN00040: 40 0.227806 0.285181 2.00000000 :BAN00041: 41 0.262632 0.317317 2.00000000 :BAN00042: 42 0.284831 0.353115 2.00000000 :BAN00043: 43 0.288689 0.388021 2.00000000 :BAN00044: 44 0.291152 0.399008 2.00000000 :BAN00045: 45 0.347857 0.423057 1.91143203 :BAN00046: 46 0.347857 0.423057 1.87322277 :BAN00047: 47 0.377800 0.509071 0.11850302 :BAN00048: 48 0.378000 0.523430 0.09684218 :BAN00049: 49 0.469557 0.615400 0.00000000 :BAN00050: 50 0.469557 0.615400 0.00000000 :BAN00051: 51 0.658865 0.741095 0.00000000 :BAN00052: 52 0.675910 0.760154 0.00000000 :BAN00053: 53 0.716627 0.785597 0.00000000 Energy to separate low and high energystates: -0.11237 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89930 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49494 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.058006 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3933 6.4422 6.1873 0.0280 2.1280 4.3142 0.0000 1.3081 1.2567 1.1959 2.4267 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3909 6.0631 -3.4459 0.0731 -0.3786 0.0061 -0.6138 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1667 0.3791 0.1997 6.1142 0.3309 0.0219 0.2473 :VZZ001: EFG INSIDE SPHERE 1 = 1.109886 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.789053 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591710.0138 0.0104 0.5473 1.0444 0.0000 2.0030 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0840 -0.3475 0.0107 -0.5231 9.9573 -2.1087 0.0003 -2.3623 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1774 1.5811 0.2038 0.0565 0.3127 0.0101 0.3288 :VZZ002: EFG INSIDE SPHERE 2 = -4.381305 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.893063 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7080 0.1839 0.0098 1.9025 3.8054 0.0000 0.0235 0.0321 0.0359 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5352 5.6114 -1.1426 0.0056 -0.9325 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0799 0.1783 0.1359 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.031407 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346836 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3603 0.0213 0.0067 1.7760 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3415 0.0406 -1.1519 0.0117 -1.2818 0.0048 -1.3079 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1429 5.3197 0.0072 0.0096 0.1442 0.0019 0.1043 :VZZ004: EFG INSIDE SPHERE 4 = 1.323457 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.915080832 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3167692681 = 26.1785594171 sum_i Sigma_oo(i)*n(i)/2= 81.9484232506 *n/2= 81.9320298782 :EORB -0.678430855826 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385113751 Ry :2S 001: 2S -59.310462558 Ry :2PP001: 2P* -51.012576254 Ry :2P 001: 2P -50.095161628 Ry :3S 001: 3S -5.978633473 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 617.202 0.000 0.000 -617.202 :1S 002: 1S -860.212018550 Ry :2S 002: 2S -108.345178925 Ry :2PP002: 2P* -96.701629484 Ry :2P 002: 2P -94.014358590 Ry :3S 002: 3S -13.102588916 Ry :3PP002: 3P* -9.191565870 Ry :3P 002: 3P -8.822529498 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.206 0.000 0.000 97.206 :1S 003: 1S -289.310836952 Ry :2S 003: 2S -29.514890488 Ry :2PP003: 2P* -23.843534960 Ry :2P 003: 2P -23.572499388 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777535379 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.973987 0.000000 14883.116099 14889.090086 :RTO002: 2 39.004258 0.000000 34991.540822 35030.545080 :RTO003: 3 61.134159 0.000000 6037.072299 6098.206458 :RTO004: 4 23.387086 0.000000 439.213074 462.600159 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8260104 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0570725 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7881938 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8930632 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3468363 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8273805 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0589027 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877565 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928847 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467659 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014176 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004097 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001437 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000577 :DIS : CHARGE DISTANCE ( 0.0014176 for atom 1 spin 1) 0.0005072 :BIG check (qbig,qrms,qtot) 0.473D-03 0.525D-03 0.507D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95748 DISTAN 0.0001546 :CHARG: CLM CHARGE TOTAL 4.31736 DISTAN 0.0003961 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.541D+01 :INFO : Number of Memory Steps 8 Skipping 330 :INFO : Reduction 1.0214 Expected 0.0755 Next 0.0347 All 1.0212 :INFO : Bounds 0.431D-01 0.200D+00 0.288D+01 0.431D-01 :DIRM : MEMORY 8/8 RESCALE 5.406 RED 1.021 PRED 0.075 NEXT 0.035 :INFO : DMIXM and Projections 0.431D-01 0.347D-01 :DIRP : |BROYD|= 0.228D-02 |PRATT|= 0.133D-03 ANGLE= 36.7 DEGREES :DIRB : |BROYD|= 0.846D-02 |PRATT|= 0.728D-03 ANGLE= 54.9 DEGREES MSEC1 MIXING SCHEME WITH 0.043 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8277575 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0586906 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877754 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928947 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467606 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.906416 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 173.623 0.000 0.000 173.623 partial forces :FOR003: 3.ATOM 2.978 0.000 0.000 -2.978 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 173.623 partial forces :FCA003: 3.ATOM 0.000 0.000 -2.978 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 173.623000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -2.978000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE814:814. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39265E+00 :EFG001: EFG = 1.01758 *10**21 V / m**2 V20 TOT/SRF= 0.88125 -0.02295 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50879 0.00000 0.00000 -0.50879 0.00000 0.00000 0.00000 -0.50879 0.00000 0.00000 -0.50879 0.00000 0.00000 0.00000 1.01758 0.00000 0.00000 1.01758 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17757E+00 :EFG002: EFG = -4.39007 *10**21 V / m**2 V20 TOT/SRF= -3.80191 -0.01403 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19504 0.00000 0.00000 2.19504 0.00000 0.00000 0.00000 2.19504 0.00000 0.00000 2.19504 0.00000 0.00000 0.00000 -4.39007 0.00000 0.00000 -4.39007 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10530E+00 :EFG003: EFG = -0.04389 *10**21 V / m**2 V20 TOT/SRF= -0.03801 -0.01081 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02194 0.00000 0.00000 0.02194 0.00000 0.00000 0.00000 0.02194 0.00000 0.00000 0.02194 0.00000 0.00000 0.00000 -0.04389 0.00000 0.00000 -0.04389 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51429E+00 :EFG004: EFG = 1.30470 *10**21 V / m**2 V20 TOT/SRF= 1.12990 -0.01521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65235 0.00000 0.00000 -0.65235 0.00000 0.00000 0.00000 -0.65235 0.00000 0.00000 -0.65235 0.00000 0.00000 0.00000 1.30470 0.00000 0.00000 1.30470 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 792.267 0.000 0.000 792.267 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.104 0.000 0.000 -100.104 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4150961E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4150961E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3896601E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3896601E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312606E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312606E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104957E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104957E-01 :DEN : DENSITY INTEGRALS = -7306.523347 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51819 0.20492 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28695 -0.51819 -0.76876 v5,v5c,v5x -0.51991 0.20492 -0.72484 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14895 0.74863 -0.59968 v5,v5c,v5x 0.14895 0.74863 -0.59968 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4907500 -3.4907500 -3.4843594 -3.4843594 -3.4815236 :EIG00006: -3.4801113 -2.5414334 -2.5386879 -2.1099752 -2.1098115 :EIG00011: -2.1090110 -2.1090105 -2.1086516 -2.1086516 -2.1085733 :EIG00016: -2.1085733 -2.1071864 -2.1071726 -1.3820653 -1.3256828 :EIG00021: -1.1458071 -1.1458071 -1.1417989 -1.1414957 -1.1414957 :EIG00026: -1.1167238 -0.4272616 -0.3423525 -0.0394234 -0.0394234 :EIG00031: -0.0338673 0.0031913 0.0697620 0.0697620 0.1104346 :EIG00036: 0.1569324 0.1957791 0.1957791 0.2385418 0.2828538 :EIG00041: 0.2828538 0.3502762 0.3761953 0.3988203 0.4223882 :EIG00046: 0.4223882 0.4448400 0.4999219 0.6153264 0.6153264 :EIG00051: 0.6699419 0.6775952 0.7194071 0.7197863 0.7793210 :EIG00056: 0.7975901 0.8167520 0.8668497 0.8668497 0.8748153 :EIG00061: 0.8778551 0.8778551 0.9235614 0.9292595 1.0158439 :EIG00066: 1.0246457 1.0246457 1.1679628 1.2417472 1.2549872 :EIG00071: 1.2549872 1.2788936 1.4461326 1.4484656 1.4513705 :EIG00076: 1.4513705 1.4624353 1.4624353 1.5029097 1.5633514 :EIG00081: 1.6045958 1.6794647 1.7254988 1.7284459 1.7284459 :EIG00086: 1.7945003 1.8118109 1.8118109 1.8269401 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181181 0.227185 2.00000000 :BAN00039: 39 0.206413 0.284335 2.00000000 :BAN00040: 40 0.227653 0.285085 2.00000000 :BAN00041: 41 0.262512 0.317122 2.00000000 :BAN00042: 42 0.284636 0.352855 2.00000000 :BAN00043: 43 0.288466 0.387851 2.00000000 :BAN00044: 44 0.291076 0.398827 2.00000000 :BAN00045: 45 0.347618 0.422874 1.91151640 :BAN00046: 46 0.347618 0.422874 1.87336337 :BAN00047: 47 0.377539 0.508963 0.11848297 :BAN00048: 48 0.377738 0.523331 0.09663726 :BAN00049: 49 0.469359 0.615326 0.00000000 :BAN00050: 50 0.469359 0.615326 0.00000000 :BAN00051: 51 0.658919 0.741087 0.00000000 :BAN00052: 52 0.675932 0.760176 0.00000000 :BAN00053: 53 0.716593 0.785619 0.00000000 Energy to separate low and high energystates: -0.11228 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89912 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49476 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059587 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4422 6.1888 0.0280 2.1280 4.3142 0.0000 1.3086 1.2565 1.1956 2.4280 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4461 0.0731 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1666 0.3791 0.1996 6.1157 0.3307 0.0219 0.2472 :VZZ001: EFG INSIDE SPHERE 1 = 1.054774 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788619 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591310.0138 0.0104 0.5471 1.0442 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0840 -0.3476 0.0107 -0.5228 9.9573 -2.1087 0.0003 -2.3619 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1774 1.5806 0.2037 0.0565 0.3125 0.0101 0.3286 :VZZ002: EFG INSIDE SPHERE 2 = -4.377292 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892911 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0359 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1425 0.0056 -0.9326 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0961 0.0965 0.0798 0.1782 0.1358 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.030558 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346757 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3414 0.0406 -1.1520 0.0117 -1.2818 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1427 5.3196 0.0073 0.0096 0.1441 0.0019 0.1042 :VZZ004: EFG INSIDE SPHERE 4 = 1.324661 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.919631597 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3167692681 = 26.1785594171 sum_i Sigma_oo(i)*n(i)/2= 81.9484232506 *n/2= 81.9320298782 :EORB -0.678430855826 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385227412 Ry :2S 001: 2S -59.310641159 Ry :2PP001: 2P* -51.012745946 Ry :2P 001: 2P -50.095332117 Ry :3S 001: 3S -5.978882829 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.004 0.000 0.000 -618.004 :1S 002: 1S -860.212025760 Ry :2S 002: 2S -108.345186937 Ry :2PP002: 2P* -96.701637315 Ry :2P 002: 2P -94.014366445 Ry :3S 002: 3S -13.102599376 Ry :3PP002: 3P* -9.191576416 Ry :3P 002: 3P -8.822540110 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.170 0.000 0.000 97.170 :1S 003: 1S -289.310779625 Ry :2S 003: 2S -29.514823707 Ry :2PP003: 2P* -23.843469211 Ry :2P 003: 2P -23.572433577 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777413481 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.975074 0.000000 14883.115193 14889.090267 :RTO002: 2 39.004561 0.000000 34991.542143 35030.546704 :RTO003: 3 61.133780 0.000000 6037.072260 6098.206040 :RTO004: 4 23.386901 0.000000 439.213028 462.599929 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8241810 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0586530 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877599 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929106 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467570 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8277575 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0586906 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877754 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928947 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467606 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000992 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000146 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000131 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000154 :DIS : CHARGE DISTANCE ( 0.0000992 for atom 1 spin 1) 0.0000356 :BIG check (qbig,qrms,qtot) 0.331D-04 0.362D-04 0.356D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95695 DISTAN 0.0000182 :CHARG: CLM CHARGE TOTAL 4.31734 DISTAN 0.0000211 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.507D+01 :INFO : Number of Memory Steps 8 Skipping 331 :INFO : Reduction 0.0914 Expected 0.0347 Next 0.7953 All 0.0561 :INFO : Bounds 0.863D-01 0.200D+00 0.126D+00 0.863D-01 :DIRM : MEMORY 8/8 RESCALE 5.072 RED 0.091 PRED 0.035 NEXT 0.795 :INFO : DMIXM and Projections 0.863D-01 0.795D+00 :DIRP : |BROYD|= 0.110D-03 |PRATT|= 0.294D-04 ANGLE= 92.0 DEGREES :DIRB : |BROYD|= 0.234D-03 |PRATT|= 0.816D-04 ANGLE= 55.5 DEGREES MSEC1 MIXING SCHEME WITH 0.086 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8277643 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0586840 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877741 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928958 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467641 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.906824 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.263 0.000 0.000 174.263 partial forces :FOR003: 3.ATOM 2.934 0.000 0.000 -2.934 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.263 partial forces :FCA003: 3.ATOM 0.000 0.000 -2.934 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.263000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -2.934000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE815:815. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39264E+00 :EFG001: EFG = 1.01610 *10**21 V / m**2 V20 TOT/SRF= 0.87997 -0.02295 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50805 0.00000 0.00000 -0.50805 0.00000 0.00000 0.00000 -0.50805 0.00000 0.00000 -0.50805 0.00000 0.00000 0.00000 1.01610 0.00000 0.00000 1.01610 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17756E+00 :EFG002: EFG = -4.39125 *10**21 V / m**2 V20 TOT/SRF= -3.80294 -0.01404 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19563 0.00000 0.00000 2.19563 0.00000 0.00000 0.00000 2.19563 0.00000 0.00000 2.19563 0.00000 0.00000 0.00000 -4.39125 0.00000 0.00000 -4.39125 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10531E+00 :EFG003: EFG = -0.04382 *10**21 V / m**2 V20 TOT/SRF= -0.03795 -0.01081 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02191 0.00000 0.00000 0.02191 0.00000 0.00000 0.00000 0.02191 0.00000 0.00000 0.02191 0.00000 0.00000 0.00000 -0.04382 0.00000 0.00000 -0.04382 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51431E+00 :EFG004: EFG = 1.30462 *10**21 V / m**2 V20 TOT/SRF= 1.12984 -0.01521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65231 0.00000 0.00000 -0.65231 0.00000 0.00000 0.00000 -0.65231 0.00000 0.00000 -0.65231 0.00000 0.00000 0.00000 1.30462 0.00000 0.00000 1.30462 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 792.658 0.000 0.000 792.658 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.222 0.000 0.000 -100.222 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4150838E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4150838E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3896420E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3896420E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312633E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312633E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104954E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104954E-01 :DEN : DENSITY INTEGRALS = -7306.523686 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51821 0.20494 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28697 -0.51821 -0.76876 v5,v5c,v5x -0.51990 0.20494 -0.72484 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14895 0.74863 -0.59968 v5,v5c,v5x 0.14895 0.74863 -0.59968 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4907535 -3.4907535 -3.4843628 -3.4843628 -3.4815238 :EIG00006: -3.4801114 -2.5414246 -2.5386791 -2.1099818 -2.1098182 :EIG00011: -2.1090175 -2.1090171 -2.1086576 -2.1086576 -2.1085793 :EIG00016: -2.1085793 -2.1071922 -2.1071783 -1.3820503 -1.3256669 :EIG00021: -1.1457982 -1.1457982 -1.1417908 -1.1414868 -1.1414868 :EIG00026: -1.1167149 -0.4272702 -0.3423589 -0.0394083 -0.0394083 :EIG00031: -0.0338549 0.0032061 0.0697777 0.0697777 0.1104310 :EIG00036: 0.1569274 0.1957731 0.1957731 0.2385347 0.2828468 :EIG00041: 0.2828468 0.3502728 0.3761942 0.3988149 0.4223834 :EIG00046: 0.4223834 0.4448350 0.4999225 0.6153242 0.6153242 :EIG00051: 0.6699400 0.6775991 0.7194033 0.7197888 0.7793297 :EIG00056: 0.7975964 0.8167601 0.8668541 0.8668541 0.8748201 :EIG00061: 0.8778605 0.8778605 0.9235667 0.9292569 1.0158445 :EIG00066: 1.0246448 1.0246448 1.1679637 1.2417460 1.2549877 :EIG00071: 1.2549877 1.2789010 1.4461268 1.4484592 1.4513678 :EIG00076: 1.4513678 1.4624386 1.4624386 1.5029110 1.5633489 :EIG00081: 1.6045982 1.6794669 1.7254970 1.7284454 1.7284454 :EIG00086: 1.7945117 1.8118104 1.8118104 1.8269371 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181173 0.227179 2.00000000 :BAN00039: 39 0.206407 0.284332 2.00000000 :BAN00040: 40 0.227646 0.285083 2.00000000 :BAN00041: 41 0.262505 0.317117 2.00000000 :BAN00042: 42 0.284630 0.352851 2.00000000 :BAN00043: 43 0.288462 0.387850 2.00000000 :BAN00044: 44 0.291071 0.398822 2.00000000 :BAN00045: 45 0.347614 0.422869 1.91151634 :BAN00046: 46 0.347614 0.422869 1.87336794 :BAN00047: 47 0.377535 0.508961 0.11847881 :BAN00048: 48 0.377734 0.523328 0.09663691 :BAN00049: 49 0.469355 0.615324 0.00000000 :BAN00050: 50 0.469355 0.615324 0.00000000 :BAN00051: 51 0.658922 0.741089 0.00000000 :BAN00052: 52 0.675936 0.760179 0.00000000 :BAN00053: 53 0.716588 0.785623 0.00000000 Energy to separate low and high energystates: -0.11227 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89912 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49481 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059014 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3933 6.4423 6.1882 0.0280 2.1280 4.3143 0.0000 1.3095 1.2568 1.1933 2.4286 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4461 0.0731 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3030 0.1664 0.3792 0.1996 6.1151 0.3307 0.0219 0.2470 :VZZ001: EFG INSIDE SPHERE 1 = 0.966044 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788868 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591510.0138 0.0104 0.5475 1.0441 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0840 -0.3476 0.0107 -0.5228 9.9573 -2.1087 0.0003 -2.3619 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1772 1.5808 0.2036 0.0565 0.3124 0.0101 0.3286 :VZZ002: EFG INSIDE SPHERE 2 = -4.444723 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892862 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0235 0.0321 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1425 0.0056 -0.9327 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0961 0.0965 0.0798 0.1782 0.1357 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.031658 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346779 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3414 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1425 5.3196 0.0073 0.0096 0.1440 0.0019 0.1041 :VZZ004: EFG INSIDE SPHERE 4 = 1.323517 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.920544318 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3420234752 = 26.1819325582 sum_i Sigma_oo(i)*n(i)/2= 81.9695575107 *n/2= 81.9990220211 :EORB -0.684566219762 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385216989 Ry :2S 001: 2S -59.310633262 Ry :2PP001: 2P* -51.012737592 Ry :2P 001: 2P -50.095323807 Ry :3S 001: 3S -5.978884554 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.220 0.000 0.000 -618.220 :1S 002: 1S -860.212030739 Ry :2S 002: 2S -108.345192051 Ry :2PP002: 2P* -96.701642400 Ry :2P 002: 2P -94.014371534 Ry :3S 002: 3S -13.102605454 Ry :3PP002: 3P* -9.191582508 Ry :3P 002: 3P -8.822546223 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.235 0.000 0.000 97.235 :1S 003: 1S -289.310767686 Ry :2S 003: 2S -29.514813194 Ry :2PP003: 2P* -23.843458538 Ry :2P 003: 2P -23.572422913 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777394686 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.974147 0.000000 14883.114950 14889.089098 :RTO002: 2 39.004829 0.000000 34991.541806 35030.546635 :RTO003: 3 61.133785 0.000000 6037.072279 6098.206065 :RTO004: 4 23.386917 0.000000 439.213026 462.599943 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8248830 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0580801 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7880087 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928614 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467793 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8277643 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0586840 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877741 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928958 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467641 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006886 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002265 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000272 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000124 :DIS : CHARGE DISTANCE ( 0.0006886 for atom 1 spin 1) 0.0002386 :BIG check (qbig,qrms,qtot) 0.230D-03 0.256D-03 0.239D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95697 DISTAN 0.0001057 :CHARG: CLM CHARGE TOTAL 4.31734 DISTAN 0.0002393 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.504D+01 :INFO : Number of Memory Steps 8 Skipping 332 :INFO : Reduction 9.0228 Expected 0.7953 Next 0.0605 All 10.8125 :INFO : Bounds 0.431D-01 0.200D+00 0.165D+01 0.431D-01 :DIRM : MEMORY 8/8 RESCALE 5.041 RED 9.023 PRED 0.795 NEXT 0.061 :INFO : DMIXM and Projections 0.431D-01 0.605D-01 :DIRP : |BROYD|= 0.578D-04 |PRATT|= 0.847D-04 ANGLE= 76.0 DEGREES :DIRB : |BROYD|= 0.118D-03 |PRATT|= 0.441D-03 ANGLE= 56.7 DEGREES MSEC1 MIXING SCHEME WITH 0.043 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8277662 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0586831 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877762 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928953 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467624 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.913951 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.438 0.000 0.000 174.438 partial forces :FOR003: 3.ATOM 2.987 0.000 0.000 -2.987 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.438 partial forces :FCA003: 3.ATOM 0.000 0.000 -2.987 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.438000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -2.987000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE816:816. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39264E+00 :EFG001: EFG = 1.01670 *10**21 V / m**2 V20 TOT/SRF= 0.88049 -0.02295 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50835 0.00000 0.00000 -0.50835 0.00000 0.00000 0.00000 -0.50835 0.00000 0.00000 -0.50835 0.00000 0.00000 0.00000 1.01670 0.00000 0.00000 1.01670 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17756E+00 :EFG002: EFG = -4.39148 *10**21 V / m**2 V20 TOT/SRF= -3.80314 -0.01404 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19574 0.00000 0.00000 2.19574 0.00000 0.00000 0.00000 2.19574 0.00000 0.00000 2.19574 0.00000 0.00000 0.00000 -4.39148 0.00000 0.00000 -4.39148 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10531E+00 :EFG003: EFG = -0.04391 *10**21 V / m**2 V20 TOT/SRF= -0.03802 -0.01081 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02195 0.00000 0.00000 0.02195 0.00000 0.00000 0.00000 0.02195 0.00000 0.00000 0.02195 0.00000 0.00000 0.00000 -0.04391 0.00000 0.00000 -0.04391 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51431E+00 :EFG004: EFG = 1.30462 *10**21 V / m**2 V20 TOT/SRF= 1.12984 -0.01521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65231 0.00000 0.00000 -0.65231 0.00000 0.00000 0.00000 -0.65231 0.00000 0.00000 -0.65231 0.00000 0.00000 0.00000 1.30462 0.00000 0.00000 1.30462 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 792.661 0.000 0.000 792.661 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.194 0.000 0.000 -100.194 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4150738E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4150738E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3896352E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3896352E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312661E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312661E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104953E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104953E-01 :DEN : DENSITY INTEGRALS = -7306.523536 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51821 0.20494 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28696 -0.51821 -0.76876 v5,v5c,v5x -0.51990 0.20494 -0.72484 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14895 0.74863 -0.59968 v5,v5c,v5x 0.14895 0.74863 -0.59968 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4907553 -3.4907553 -3.4843646 -3.4843646 -3.4815266 :EIG00006: -3.4801142 -2.5414253 -2.5386798 -2.1099800 -2.1098163 :EIG00011: -2.1090157 -2.1090152 -2.1086558 -2.1086558 -2.1085775 :EIG00016: -2.1085775 -2.1071904 -2.1071765 -1.3820530 -1.3256699 :EIG00021: -1.1457989 -1.1457989 -1.1417914 -1.1414875 -1.1414875 :EIG00026: -1.1167157 -0.4272692 -0.3423580 -0.0394109 -0.0394109 :EIG00031: -0.0338571 0.0032034 0.0697747 0.0697747 0.1104313 :EIG00036: 0.1569273 0.1957726 0.1957726 0.2385340 0.2828468 :EIG00041: 0.2828468 0.3502711 0.3761929 0.3988138 0.4223827 :EIG00046: 0.4223827 0.4448336 0.4999224 0.6153237 0.6153237 :EIG00051: 0.6699401 0.6775984 0.7194029 0.7197883 0.7793291 :EIG00056: 0.7975958 0.8167596 0.8668538 0.8668538 0.8748199 :EIG00061: 0.8778601 0.8778601 0.9235661 0.9292567 1.0158442 :EIG00066: 1.0246450 1.0246450 1.1679635 1.2417463 1.2549878 :EIG00071: 1.2549878 1.2789006 1.4461271 1.4484600 1.4513680 :EIG00076: 1.4513680 1.4624381 1.4624381 1.5029108 1.5633488 :EIG00081: 1.6045979 1.6794664 1.7254967 1.7284454 1.7284454 :EIG00086: 1.7945104 1.8118106 1.8118106 1.8269367 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181174 0.227179 2.00000000 :BAN00039: 39 0.206407 0.284331 2.00000000 :BAN00040: 40 0.227646 0.285083 2.00000000 :BAN00041: 41 0.262505 0.317116 2.00000000 :BAN00042: 42 0.284629 0.352850 2.00000000 :BAN00043: 43 0.288460 0.387849 2.00000000 :BAN00044: 44 0.291072 0.398821 2.00000000 :BAN00045: 45 0.347613 0.422868 1.91151633 :BAN00046: 46 0.347613 0.422868 1.87336909 :BAN00047: 47 0.377534 0.508960 0.11847948 :BAN00048: 48 0.377733 0.523328 0.09663511 :BAN00049: 49 0.469354 0.615324 0.00000000 :BAN00050: 50 0.469354 0.615324 0.00000000 :BAN00051: 51 0.658922 0.741088 0.00000000 :BAN00052: 52 0.675935 0.760179 0.00000000 :BAN00053: 53 0.716588 0.785623 0.00000000 Energy to separate low and high energystates: -0.11227 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89912 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49481 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059028 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3933 6.4423 6.1882 0.0280 2.1280 4.3143 0.0000 1.3095 1.2568 1.1933 2.4286 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4461 0.0731 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3030 0.1664 0.3792 0.1996 6.1151 0.3307 0.0219 0.2470 :VZZ001: EFG INSIDE SPHERE 1 = 0.965717 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788863 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591510.0138 0.0104 0.5475 1.0441 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0840 -0.3476 0.0107 -0.5228 9.9573 -2.1087 0.0003 -2.3619 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1772 1.5808 0.2036 0.0565 0.3124 0.0101 0.3286 :VZZ002: EFG INSIDE SPHERE 2 = -4.444633 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892861 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0235 0.0321 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1425 0.0056 -0.9327 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0961 0.0965 0.0798 0.1782 0.1357 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.031663 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346782 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3414 0.0406 -1.1520 0.0117 -1.2818 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1425 5.3196 0.0073 0.0096 0.1440 0.0019 0.1041 :VZZ004: EFG INSIDE SPHERE 4 = 1.323508 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.920597310 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3420234752 = 26.1819325582 sum_i Sigma_oo(i)*n(i)/2= 81.9695575107 *n/2= 81.9990220211 :EORB -0.684566219762 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385223021 Ry :2S 001: 2S -59.310638924 Ry :2PP001: 2P* -51.012743353 Ry :2P 001: 2P -50.095329558 Ry :3S 001: 3S -5.978886895 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.213 0.000 0.000 -618.213 :1S 002: 1S -860.212028514 Ry :2S 002: 2S -108.345189974 Ry :2PP002: 2P* -96.701640305 Ry :2P 002: 2P -94.014369442 Ry :3S 002: 3S -13.102603578 Ry :3PP002: 3P* -9.191580636 Ry :3P 002: 3P -8.822544356 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.218 0.000 0.000 97.218 :1S 003: 1S -289.310769287 Ry :2S 003: 2S -29.514814361 Ry :2PP003: 2P* -23.843459752 Ry :2P 003: 2P -23.572424124 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777400163 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.974142 0.000000 14883.115016 14889.089158 :RTO002: 2 39.004804 0.000000 34991.541583 35030.546387 :RTO003: 3 61.133786 0.000000 6037.072310 6098.206096 :RTO004: 4 23.386929 0.000000 439.213030 462.599958 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8248637 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0580940 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7880029 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928604 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467819 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8277662 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0586831 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877762 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928953 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467624 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006704 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002199 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000280 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000143 :DIS : CHARGE DISTANCE ( 0.0006704 for atom 1 spin 1) 0.0002331 :BIG check (qbig,qrms,qtot) 0.223D-03 0.250D-03 0.233D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95699 DISTAN 0.0001047 :CHARG: CLM CHARGE TOTAL 4.31734 DISTAN 0.0002348 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 333 :INFO : Reduction 0.9857 Expected 0.0605 Next 0.0390 All 0.9818 :INFO : Bounds 0.439D-01 0.200D+00 0.257D+01 0.439D-01 :DIRM : MEMORY 8/8 RESCALE 5.003 RED 0.986 PRED 0.061 NEXT 0.039 :INFO : DMIXM and Projections 0.439D-01 0.390D-01 :DIRP : |BROYD|= 0.187D-03 |PRATT|= 0.848D-04 ANGLE= 122.7 DEGREES :DIRB : |BROYD|= 0.415D-03 |PRATT|= 0.441D-03 ANGLE= 136.5 DEGREES MSEC1 MIXING SCHEME WITH 0.044 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8277761 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0586821 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877709 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928987 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467602 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.913954 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.448 0.000 0.000 174.448 partial forces :FOR003: 3.ATOM 2.976 0.000 0.000 -2.976 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.448 partial forces :FCA003: 3.ATOM 0.000 0.000 -2.976 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.448000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -2.976000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE817:817. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39263E+00 :EFG001: EFG = 1.01711 *10**21 V / m**2 V20 TOT/SRF= 0.88085 -0.02297 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50856 0.00000 0.00000 -0.50856 0.00000 0.00000 0.00000 -0.50856 0.00000 0.00000 -0.50856 0.00000 0.00000 0.00000 1.01711 0.00000 0.00000 1.01711 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17756E+00 :EFG002: EFG = -4.38829 *10**21 V / m**2 V20 TOT/SRF= -3.80037 -0.01401 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19414 0.00000 0.00000 2.19414 0.00000 0.00000 0.00000 2.19414 0.00000 0.00000 2.19414 0.00000 0.00000 0.00000 -4.38829 0.00000 0.00000 -4.38829 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10531E+00 :EFG003: EFG = -0.04391 *10**21 V / m**2 V20 TOT/SRF= -0.03802 -0.01080 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02195 0.00000 0.00000 0.02195 0.00000 0.00000 0.00000 0.02195 0.00000 0.00000 0.02195 0.00000 0.00000 0.00000 -0.04391 0.00000 0.00000 -0.04391 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51431E+00 :EFG004: EFG = 1.30479 *10**21 V / m**2 V20 TOT/SRF= 1.12998 -0.01521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65239 0.00000 0.00000 -0.65239 0.00000 0.00000 0.00000 -0.65239 0.00000 0.00000 -0.65239 0.00000 0.00000 0.00000 1.30479 0.00000 0.00000 1.30479 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 792.524 0.000 0.000 792.524 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.250 0.000 0.000 -100.250 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4150533E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4150533E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3896556E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3896556E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312593E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312593E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104955E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104955E-01 :DEN : DENSITY INTEGRALS = -7306.523693 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51821 0.20494 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28697 -0.51821 -0.76876 v5,v5c,v5x -0.51990 0.20494 -0.72484 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14895 0.74863 -0.59968 v5,v5c,v5x 0.14895 0.74863 -0.59968 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4907499 -3.4907499 -3.4843592 -3.4843592 -3.4815259 :EIG00006: -3.4801135 -2.5414214 -2.5386760 -2.1099840 -2.1098204 :EIG00011: -2.1090199 -2.1090194 -2.1086612 -2.1086612 -2.1085828 :EIG00016: -2.1085828 -2.1071961 -2.1071823 -1.3820540 -1.3256715 :EIG00021: -1.1457950 -1.1457950 -1.1417880 -1.1414836 -1.1414836 :EIG00026: -1.1167127 -0.4272724 -0.3423601 -0.0394120 -0.0394120 :EIG00031: -0.0338582 0.0032025 0.0697733 0.0697733 0.1104277 :EIG00036: 0.1569257 0.1957723 0.1957723 0.2385358 0.2828460 :EIG00041: 0.2828460 0.3502722 0.3761932 0.3988173 0.4223828 :EIG00046: 0.4223828 0.4448384 0.4999210 0.6153249 0.6153249 :EIG00051: 0.6699391 0.6776010 0.7194044 0.7197906 0.7793322 :EIG00056: 0.7975983 0.8167629 0.8668554 0.8668554 0.8748201 :EIG00061: 0.8778626 0.8778626 0.9235656 0.9292562 1.0158458 :EIG00066: 1.0246435 1.0246435 1.1679630 1.2417438 1.2549868 :EIG00071: 1.2549868 1.2789004 1.4461276 1.4484594 1.4513668 :EIG00076: 1.4513668 1.4624380 1.4624380 1.5029123 1.5633472 :EIG00081: 1.6045973 1.6794683 1.7254964 1.7284455 1.7284455 :EIG00086: 1.7945118 1.8118096 1.8118096 1.8269369 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181173 0.227179 2.00000000 :BAN00039: 39 0.206406 0.284331 2.00000000 :BAN00040: 40 0.227646 0.285082 2.00000000 :BAN00041: 41 0.262505 0.317117 2.00000000 :BAN00042: 42 0.284629 0.352851 2.00000000 :BAN00043: 43 0.288461 0.387849 2.00000000 :BAN00044: 44 0.291068 0.398825 2.00000000 :BAN00045: 45 0.347614 0.422868 1.91151908 :BAN00046: 46 0.347614 0.422868 1.87336382 :BAN00047: 47 0.377535 0.508960 0.11847425 :BAN00048: 48 0.377734 0.523327 0.09663417 :BAN00049: 49 0.469356 0.615325 0.00000000 :BAN00050: 50 0.469356 0.615325 0.00000000 :BAN00051: 51 0.658925 0.741090 0.00000000 :BAN00052: 52 0.675938 0.760180 0.00000000 :BAN00053: 53 0.716588 0.785624 0.00000000 Energy to separate low and high energystates: -0.11227 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89912 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49481 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059008 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3933 6.4423 6.1882 0.0280 2.1280 4.3143 0.0000 1.3095 1.2568 1.1933 2.4286 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4461 0.0731 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3030 0.1664 0.3792 0.1996 6.1150 0.3307 0.0219 0.2470 :VZZ001: EFG INSIDE SPHERE 1 = 0.964333 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788873 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591510.0138 0.0104 0.5475 1.0441 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0840 -0.3476 0.0107 -0.5228 9.9573 -2.1087 0.0003 -2.3619 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1772 1.5809 0.2036 0.0565 0.3124 0.0101 0.3286 :VZZ002: EFG INSIDE SPHERE 2 = -4.445235 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892857 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0235 0.0321 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1425 0.0056 -0.9327 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0961 0.0965 0.0798 0.1782 0.1357 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.031650 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346786 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3414 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1425 5.3196 0.0073 0.0096 0.1440 0.0019 0.1041 :VZZ004: EFG INSIDE SPHERE 4 = 1.323452 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.920623560 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3420234752 = 26.1819325582 sum_i Sigma_oo(i)*n(i)/2= 81.9695575107 *n/2= 81.9990220211 :EORB -0.684566219762 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385207621 Ry :2S 001: 2S -59.310623309 Ry :2PP001: 2P* -51.012727523 Ry :2P 001: 2P -50.095313750 Ry :3S 001: 3S -5.978882410 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.135 0.000 0.000 -618.135 :1S 002: 1S -860.212033332 Ry :2S 002: 2S -108.345195152 Ry :2PP002: 2P* -96.701645415 Ry :2P 002: 2P -94.014374561 Ry :3S 002: 3S -13.102608704 Ry :3PP002: 3P* -9.191585736 Ry :3P 002: 3P -8.822549442 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.260 0.000 0.000 97.260 :1S 003: 1S -289.310767654 Ry :2S 003: 2S -29.514811100 Ry :2PP003: 2P* -23.843456662 Ry :2P 003: 2P -23.572421024 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777404515 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.974178 0.000000 14883.114903 14889.089082 :RTO002: 2 39.004868 0.000000 34991.542324 35030.547192 :RTO003: 3 61.133771 0.000000 6037.072238 6098.206010 :RTO004: 4 23.386945 0.000000 439.213029 462.599974 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8248818 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0580743 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7880130 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928570 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467859 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8277761 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0586821 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877709 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928987 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467602 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007132 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002317 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000319 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000199 :DIS : CHARGE DISTANCE ( 0.0007132 for atom 1 spin 1) 0.0002492 :BIG check (qbig,qrms,qtot) 0.238D-03 0.265D-03 0.249D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95691 DISTAN 0.0001124 :CHARG: CLM CHARGE TOTAL 4.31734 DISTAN 0.0002489 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.497D+01 :INFO : Number of Memory Steps 8 Skipping 334 :INFO : Reduction 1.0673 Expected 0.0390 Next 0.0345 All 1.0606 :INFO : Bounds 0.414D-01 0.200D+00 0.289D+01 0.414D-01 :DIRM : MEMORY 8/8 RESCALE 4.972 RED 1.067 PRED 0.039 NEXT 0.035 :INFO : DMIXM and Projections 0.414D-01 0.345D-01 :DIRP : |BROYD|= 0.937D-04 |PRATT|= 0.854D-04 ANGLE= 129.5 DEGREES :DIRB : |BROYD|= 0.242D-03 |PRATT|= 0.441D-03 ANGLE= 129.7 DEGREES MSEC1 MIXING SCHEME WITH 0.041 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8277837 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0586819 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877689 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929006 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467566 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.913950 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.389 0.000 0.000 174.389 partial forces :FOR003: 3.ATOM 2.990 0.000 0.000 -2.990 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.389 partial forces :FCA003: 3.ATOM 0.000 0.000 -2.990 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.389000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -2.990000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE818:818. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39264E+00 :EFG001: EFG = 1.01766 *10**21 V / m**2 V20 TOT/SRF= 0.88132 -0.02297 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50883 0.00000 0.00000 -0.50883 0.00000 0.00000 0.00000 -0.50883 0.00000 0.00000 -0.50883 0.00000 0.00000 0.00000 1.01766 0.00000 0.00000 1.01766 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17756E+00 :EFG002: EFG = -4.38666 *10**21 V / m**2 V20 TOT/SRF= -3.79896 -0.01400 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19333 0.00000 0.00000 2.19333 0.00000 0.00000 0.00000 2.19333 0.00000 0.00000 2.19333 0.00000 0.00000 0.00000 -4.38666 0.00000 0.00000 -4.38666 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10531E+00 :EFG003: EFG = -0.04384 *10**21 V / m**2 V20 TOT/SRF= -0.03797 -0.01080 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02192 0.00000 0.00000 0.02192 0.00000 0.00000 0.00000 0.02192 0.00000 0.00000 0.02192 0.00000 0.00000 0.00000 -0.04384 0.00000 0.00000 -0.04384 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51430E+00 :EFG004: EFG = 1.30488 *10**21 V / m**2 V20 TOT/SRF= 1.13006 -0.01521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65244 0.00000 0.00000 -0.65244 0.00000 0.00000 0.00000 -0.65244 0.00000 0.00000 -0.65244 0.00000 0.00000 0.00000 1.30488 0.00000 0.00000 1.30488 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 792.341 0.000 0.000 792.341 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.226 0.000 0.000 -100.226 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4150428E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4150428E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3896626E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3896626E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312559E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312559E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104959E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104959E-01 :DEN : DENSITY INTEGRALS = -7306.523740 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51821 0.20493 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28697 -0.51821 -0.76876 v5,v5c,v5x -0.51991 0.20493 -0.72484 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14895 0.74863 -0.59968 v5,v5c,v5x 0.14895 0.74863 -0.59968 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4907444 -3.4907444 -3.4843536 -3.4843536 -3.4815248 :EIG00006: -3.4801124 -2.5414225 -2.5386770 -2.1099826 -2.1098190 :EIG00011: -2.1090185 -2.1090181 -2.1086604 -2.1086604 -2.1085820 :EIG00016: -2.1085820 -2.1071955 -2.1071817 -1.3820625 -1.3256808 :EIG00021: -1.1457962 -1.1457962 -1.1417891 -1.1414847 -1.1414847 :EIG00026: -1.1167146 -0.4272697 -0.3423581 -0.0394204 -0.0394204 :EIG00031: -0.0338652 0.0031942 0.0697642 0.0697642 0.1104286 :EIG00036: 0.1569283 0.1957753 0.1957753 0.2385413 0.2828491 :EIG00041: 0.2828491 0.3502747 0.3761945 0.3988228 0.4223857 :EIG00046: 0.4223857 0.4448445 0.4999205 0.6153268 0.6153268 :EIG00051: 0.6699398 0.6776008 0.7194076 0.7197904 0.7793306 :EIG00056: 0.7975973 0.8167616 0.8668549 0.8668549 0.8748186 :EIG00061: 0.8778619 0.8778619 0.9235633 0.9292578 1.0158465 :EIG00066: 1.0246438 1.0246438 1.1679629 1.2417439 1.2549867 :EIG00071: 1.2549867 1.2788977 1.4461307 1.4484620 1.4513680 :EIG00076: 1.4513680 1.4624366 1.4624366 1.5029130 1.5633481 :EIG00081: 1.6045964 1.6794684 1.7254979 1.7284462 1.7284462 :EIG00086: 1.7945075 1.8118099 1.8118099 1.8269388 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181176 0.227182 2.00000000 :BAN00039: 39 0.206410 0.284333 2.00000000 :BAN00040: 40 0.227649 0.285082 2.00000000 :BAN00041: 41 0.262508 0.317122 2.00000000 :BAN00042: 42 0.284632 0.352853 2.00000000 :BAN00043: 43 0.288464 0.387850 2.00000000 :BAN00044: 44 0.291069 0.398830 2.00000000 :BAN00045: 45 0.347617 0.422871 1.91152364 :BAN00046: 46 0.347617 0.422871 1.87336226 :BAN00047: 47 0.377538 0.508962 0.11847813 :BAN00048: 48 0.377737 0.523329 0.09663596 :BAN00049: 49 0.469360 0.615327 0.00000000 :BAN00050: 50 0.469360 0.615327 0.00000000 :BAN00051: 51 0.658925 0.741091 0.00000000 :BAN00052: 52 0.675938 0.760181 0.00000000 :BAN00053: 53 0.716590 0.785624 0.00000000 Energy to separate low and high energystates: -0.11228 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89912 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49481 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.058989 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3933 6.4423 6.1882 0.0280 2.1280 4.3143 0.0000 1.3095 1.2568 1.1933 2.4286 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4461 0.0731 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3030 0.1664 0.3792 0.1996 6.1150 0.3307 0.0219 0.2470 :VZZ001: EFG INSIDE SPHERE 1 = 0.963071 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788876 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591510.0138 0.0104 0.5475 1.0441 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0840 -0.3476 0.0107 -0.5228 9.9573 -2.1087 0.0003 -2.3619 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1772 1.5809 0.2036 0.0565 0.3124 0.0101 0.3286 :VZZ002: EFG INSIDE SPHERE 2 = -4.445604 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892857 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0235 0.0321 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1425 0.0056 -0.9327 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0961 0.0965 0.0798 0.1782 0.1357 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.031658 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346795 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3414 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1425 5.3197 0.0073 0.0096 0.1440 0.0019 0.1041 :VZZ004: EFG INSIDE SPHERE 4 = 1.323344 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.920628401 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3420234752 = 26.1819325582 sum_i Sigma_oo(i)*n(i)/2= 81.9695575107 *n/2= 81.9990220211 :EORB -0.684566219762 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385204305 Ry :2S 001: 2S -59.310618523 Ry :2PP001: 2P* -51.012722888 Ry :2P 001: 2P -50.095309101 Ry :3S 001: 3S -5.978878300 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.038 0.000 0.000 -618.038 :1S 002: 1S -860.212032492 Ry :2S 002: 2S -108.345194357 Ry :2PP002: 2P* -96.701644608 Ry :2P 002: 2P -94.014373755 Ry :3S 002: 3S -13.102607771 Ry :3PP002: 3P* -9.191584795 Ry :3P 002: 3P -8.822548495 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.252 0.000 0.000 97.252 :1S 003: 1S -289.310768849 Ry :2S 003: 2S -29.514811963 Ry :2PP003: 2P* -23.843457558 Ry :2P 003: 2P -23.572421919 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777419419 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.974168 0.000000 14883.114927 14889.089095 :RTO002: 2 39.004847 0.000000 34991.542678 35030.547525 :RTO003: 3 61.133768 0.000000 6037.072198 6098.205966 :RTO004: 4 23.386974 0.000000 439.213035 462.600009 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8248957 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0580552 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7880167 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928567 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467946 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8277837 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0586819 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877689 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929006 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467566 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007273 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002362 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000333 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000329 :DIS : CHARGE DISTANCE ( 0.0007273 for atom 1 spin 1) 0.0002574 :BIG check (qbig,qrms,qtot) 0.242D-03 0.271D-03 0.257D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95687 DISTAN 0.0001170 :CHARG: CLM CHARGE TOTAL 4.31733 DISTAN 0.0002556 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.494D+01 :INFO : Number of Memory Steps 8 Skipping 335 :INFO : Reduction 1.0337 Expected 0.0345 Next 0.0307 All 1.0274 :INFO : Bounds 0.403D-01 0.200D+00 0.326D+01 0.403D-01 :DIRM : MEMORY 8/8 RESCALE 4.936 RED 1.034 PRED 0.035 NEXT 0.031 :INFO : DMIXM and Projections 0.403D-01 0.307D-01 :DIRP : |BROYD|= 0.554D-04 |PRATT|= 0.858D-04 ANGLE= 67.1 DEGREES :DIRB : |BROYD|= 0.178D-03 |PRATT|= 0.440D-03 ANGLE= 54.9 DEGREES MSEC1 MIXING SCHEME WITH 0.040 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8277794 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0586827 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877701 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928996 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467579 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.913944 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.303 0.000 0.000 174.303 partial forces :FOR003: 3.ATOM 2.974 0.000 0.000 -2.974 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.303 partial forces :FCA003: 3.ATOM 0.000 0.000 -2.974 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.303000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -2.974000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE819:819. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39263E+00 :EFG001: EFG = 1.01741 *10**21 V / m**2 V20 TOT/SRF= 0.88110 -0.02298 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50871 0.00000 0.00000 -0.50871 0.00000 0.00000 0.00000 -0.50871 0.00000 0.00000 -0.50871 0.00000 0.00000 0.00000 1.01741 0.00000 0.00000 1.01741 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17756E+00 :EFG002: EFG = -4.38707 *10**21 V / m**2 V20 TOT/SRF= -3.79931 -0.01400 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19354 0.00000 0.00000 2.19354 0.00000 0.00000 0.00000 2.19354 0.00000 0.00000 2.19354 0.00000 0.00000 0.00000 -4.38707 0.00000 0.00000 -4.38707 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10532E+00 :EFG003: EFG = -0.04399 *10**21 V / m**2 V20 TOT/SRF= -0.03810 -0.01080 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02200 0.00000 0.00000 0.02200 0.00000 0.00000 0.00000 0.02200 0.00000 0.00000 0.02200 0.00000 0.00000 0.00000 -0.04399 0.00000 0.00000 -0.04399 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51430E+00 :EFG004: EFG = 1.30486 *10**21 V / m**2 V20 TOT/SRF= 1.13005 -0.01521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65243 0.00000 0.00000 -0.65243 0.00000 0.00000 0.00000 -0.65243 0.00000 0.00000 -0.65243 0.00000 0.00000 0.00000 1.30486 0.00000 0.00000 1.30486 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 792.418 0.000 0.000 792.418 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.247 0.000 0.000 -100.247 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4150454E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4150454E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3896648E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3896648E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312576E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312576E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104954E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104954E-01 :DEN : DENSITY INTEGRALS = -7306.523623 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51821 0.20494 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28697 -0.51821 -0.76876 v5,v5c,v5x -0.51990 0.20494 -0.72484 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14895 0.74863 -0.59968 v5,v5c,v5x 0.14895 0.74863 -0.59968 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4907487 -3.4907487 -3.4843579 -3.4843579 -3.4815258 :EIG00006: -3.4801134 -2.5414215 -2.5386760 -2.1099840 -2.1098203 :EIG00011: -2.1090199 -2.1090194 -2.1086617 -2.1086617 -2.1085834 :EIG00016: -2.1085834 -2.1071969 -2.1071831 -1.3820579 -1.3256758 :EIG00021: -1.1457951 -1.1457951 -1.1417880 -1.1414837 -1.1414837 :EIG00026: -1.1167132 -0.4272721 -0.3423598 -0.0394158 -0.0394158 :EIG00031: -0.0338615 0.0031987 0.0697690 0.0697690 0.1104269 :EIG00036: 0.1569254 0.1957729 0.1957729 0.2385364 0.2828466 :EIG00041: 0.2828466 0.3502728 0.3761934 0.3988183 0.4223832 :EIG00046: 0.4223832 0.4448395 0.4999202 0.6153255 0.6153255 :EIG00051: 0.6699389 0.6776012 0.7194050 0.7197909 0.7793320 :EIG00056: 0.7975981 0.8167629 0.8668552 0.8668552 0.8748195 :EIG00061: 0.8778626 0.8778626 0.9235644 0.9292564 1.0158463 :EIG00066: 1.0246429 1.0246429 1.1679624 1.2417431 1.2549863 :EIG00071: 1.2549863 1.2788992 1.4461285 1.4484603 1.4513666 :EIG00076: 1.4513666 1.4624373 1.4624373 1.5029126 1.5633469 :EIG00081: 1.6045966 1.6794685 1.7254962 1.7284455 1.7284455 :EIG00086: 1.7945102 1.8118092 1.8118092 1.8269372 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181173 0.227180 2.00000000 :BAN00039: 39 0.206407 0.284331 2.00000000 :BAN00040: 40 0.227646 0.285081 2.00000000 :BAN00041: 41 0.262506 0.317118 2.00000000 :BAN00042: 42 0.284629 0.352851 2.00000000 :BAN00043: 43 0.288461 0.387849 2.00000000 :BAN00044: 44 0.291067 0.398825 2.00000000 :BAN00045: 45 0.347614 0.422869 1.91151985 :BAN00046: 46 0.347614 0.422869 1.87336314 :BAN00047: 47 0.377536 0.508961 0.11847328 :BAN00048: 48 0.377734 0.523328 0.09663430 :BAN00049: 49 0.469357 0.615326 0.00000000 :BAN00050: 50 0.469357 0.615326 0.00000000 :BAN00051: 51 0.658925 0.741090 0.00000000 :BAN00052: 52 0.675938 0.760180 0.00000000 :BAN00053: 53 0.716588 0.785624 0.00000000 Energy to separate low and high energystates: -0.11228 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89912 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49481 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059005 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3933 6.4423 6.1882 0.0280 2.1280 4.3143 0.0000 1.3095 1.2568 1.1933 2.4286 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4461 0.0731 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3030 0.1664 0.3792 0.1996 6.1150 0.3307 0.0219 0.2470 :VZZ001: EFG INSIDE SPHERE 1 = 0.963984 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788873 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591510.0138 0.0104 0.5475 1.0441 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0840 -0.3476 0.0107 -0.5228 9.9573 -2.1087 0.0003 -2.3619 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1772 1.5809 0.2036 0.0565 0.3124 0.0101 0.3286 :VZZ002: EFG INSIDE SPHERE 2 = -4.445473 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892856 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0235 0.0321 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1425 0.0056 -0.9327 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0961 0.0965 0.0798 0.1782 0.1357 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.031651 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346790 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3414 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1425 5.3197 0.0073 0.0096 0.1440 0.0019 0.1041 :VZZ004: EFG INSIDE SPHERE 4 = 1.323406 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.920676023 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3420234752 = 26.1819325582 sum_i Sigma_oo(i)*n(i)/2= 81.9695575107 *n/2= 81.9990220211 :EORB -0.684566219762 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385205676 Ry :2S 001: 2S -59.310620715 Ry :2PP001: 2P* -51.012724951 Ry :2P 001: 2P -50.095311176 Ry :3S 001: 3S -5.978881483 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.069 0.000 0.000 -618.069 :1S 002: 1S -860.212033554 Ry :2S 002: 2S -108.345195636 Ry :2PP002: 2P* -96.701645859 Ry :2P 002: 2P -94.014375010 Ry :3S 002: 3S -13.102609147 Ry :3PP002: 3P* -9.191586166 Ry :3P 002: 3P -8.822549865 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.263 0.000 0.000 97.263 :1S 003: 1S -289.310769765 Ry :2S 003: 2S -29.514811987 Ry :2PP003: 2P* -23.843457680 Ry :2P 003: 2P -23.572422034 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777411960 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.974185 0.000000 14883.114925 14889.089110 :RTO002: 2 39.004865 0.000000 34991.542561 35030.547426 :RTO003: 3 61.133771 0.000000 6037.072224 6098.205995 :RTO004: 4 23.386962 0.000000 439.213032 462.599993 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8248814 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0580708 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7880133 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928558 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467903 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8277794 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0586827 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877701 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928996 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467579 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007194 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002319 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000335 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000272 :DIS : CHARGE DISTANCE ( 0.0007194 for atom 1 spin 1) 0.0002530 :BIG check (qbig,qrms,qtot) 0.240D-03 0.268D-03 0.253D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95689 DISTAN 0.0001153 :CHARG: CLM CHARGE TOTAL 4.31734 DISTAN 0.0002512 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.489D+01 :INFO : Number of Memory Steps 8 Skipping 336 :INFO : Reduction 0.9839 Expected 0.0307 Next 0.0313 All 0.9828 :INFO : Bounds 0.410D-01 0.200D+00 0.319D+01 0.410D-01 :DIRM : MEMORY 8/8 RESCALE 4.890 RED 0.984 PRED 0.031 NEXT 0.031 :INFO : DMIXM and Projections 0.410D-01 0.313D-01 :DIRP : |BROYD|= 0.456D-04 |PRATT|= 0.852D-04 ANGLE= 138.3 DEGREES :DIRB : |BROYD|= 0.187D-03 |PRATT|= 0.440D-03 ANGLE= 145.0 DEGREES MSEC1 MIXING SCHEME WITH 0.041 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8277822 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0586816 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877683 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929011 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467579 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.913948 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.349 0.000 0.000 174.349 partial forces :FOR003: 3.ATOM 2.984 0.000 0.000 -2.984 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.349 partial forces :FCA003: 3.ATOM 0.000 0.000 -2.984 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.349000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -2.984000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE820:820. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39263E+00 :EFG001: EFG = 1.01841 *10**21 V / m**2 V20 TOT/SRF= 0.88197 -0.02297 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50920 0.00000 0.00000 -0.50920 0.00000 0.00000 0.00000 -0.50920 0.00000 0.00000 -0.50920 0.00000 0.00000 0.00000 1.01841 0.00000 0.00000 1.01841 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17756E+00 :EFG002: EFG = -4.38586 *10**21 V / m**2 V20 TOT/SRF= -3.79826 -0.01400 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19293 0.00000 0.00000 2.19293 0.00000 0.00000 0.00000 2.19293 0.00000 0.00000 2.19293 0.00000 0.00000 0.00000 -4.38586 0.00000 0.00000 -4.38586 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10532E+00 :EFG003: EFG = -0.04393 *10**21 V / m**2 V20 TOT/SRF= -0.03804 -0.01080 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02196 0.00000 0.00000 0.02196 0.00000 0.00000 0.00000 0.02196 0.00000 0.00000 0.02196 0.00000 0.00000 0.00000 -0.04393 0.00000 0.00000 -0.04393 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51431E+00 :EFG004: EFG = 1.30488 *10**21 V / m**2 V20 TOT/SRF= 1.13006 -0.01521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65244 0.00000 0.00000 -0.65244 0.00000 0.00000 0.00000 -0.65244 0.00000 0.00000 -0.65244 0.00000 0.00000 0.00000 1.30488 0.00000 0.00000 1.30488 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 792.436 0.000 0.000 792.436 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.260 0.000 0.000 -100.260 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4150295E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4150295E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3896627E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3896627E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312571E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312571E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104956E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104956E-01 :DEN : DENSITY INTEGRALS = -7306.523814 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51821 0.20494 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28697 -0.51821 -0.76876 v5,v5c,v5x -0.51990 0.20494 -0.72484 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14895 0.74863 -0.59968 v5,v5c,v5x 0.14895 0.74863 -0.59968 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4907438 -3.4907438 -3.4843530 -3.4843530 -3.4815268 :EIG00006: -3.4801144 -2.5414196 -2.5386741 -2.1099852 -2.1098215 :EIG00011: -2.1090211 -2.1090206 -2.1086632 -2.1086632 -2.1085849 :EIG00016: -2.1085849 -2.1071985 -2.1071847 -1.3820571 -1.3256752 :EIG00021: -1.1457932 -1.1457932 -1.1417863 -1.1414817 -1.1414817 :EIG00026: -1.1167115 -0.4272731 -0.3423606 -0.0394151 -0.0394151 :EIG00031: -0.0338608 0.0031994 0.0697697 0.0697697 0.1104265 :EIG00036: 0.1569269 0.1957730 0.1957730 0.2385403 0.2828465 :EIG00041: 0.2828465 0.3502727 0.3761933 0.3988228 0.4223838 :EIG00046: 0.4223838 0.4448448 0.4999204 0.6153259 0.6153259 :EIG00051: 0.6699388 0.6776020 0.7194067 0.7197914 0.7793335 :EIG00056: 0.7975993 0.8167644 0.8668565 0.8668565 0.8748200 :EIG00061: 0.8778638 0.8778638 0.9235646 0.9292565 1.0158466 :EIG00066: 1.0246433 1.0246433 1.1679630 1.2417428 1.2549865 :EIG00071: 1.2549865 1.2788997 1.4461291 1.4484599 1.4513668 :EIG00076: 1.4513668 1.4624376 1.4624376 1.5029134 1.5633466 :EIG00081: 1.6045968 1.6794690 1.7254966 1.7284458 1.7284458 :EIG00086: 1.7945112 1.8118094 1.8118094 1.8269371 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181173 0.227180 2.00000000 :BAN00039: 39 0.206407 0.284331 2.00000000 :BAN00040: 40 0.227647 0.285081 2.00000000 :BAN00041: 41 0.262506 0.317121 2.00000000 :BAN00042: 42 0.284630 0.352851 2.00000000 :BAN00043: 43 0.288463 0.387849 2.00000000 :BAN00044: 44 0.291067 0.398830 2.00000000 :BAN00045: 45 0.347615 0.422869 1.91152608 :BAN00046: 46 0.347615 0.422869 1.87336263 :BAN00047: 47 0.377537 0.508961 0.11847698 :BAN00048: 48 0.377735 0.523328 0.09663440 :BAN00049: 49 0.469360 0.615326 0.00000000 :BAN00050: 50 0.469360 0.615326 0.00000000 :BAN00051: 51 0.658926 0.741091 0.00000000 :BAN00052: 52 0.675939 0.760181 0.00000000 :BAN00053: 53 0.716588 0.785625 0.00000000 Energy to separate low and high energystates: -0.11227 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89912 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49481 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.058989 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3933 6.4423 6.1882 0.0280 2.1280 4.3143 0.0000 1.3095 1.2568 1.1933 2.4286 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4461 0.0731 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3030 0.1664 0.3792 0.1996 6.1150 0.3307 0.0219 0.2470 :VZZ001: EFG INSIDE SPHERE 1 = 0.962279 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788881 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591510.0138 0.0104 0.5475 1.0441 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0840 -0.3476 0.0107 -0.5228 9.9573 -2.1087 0.0003 -2.3619 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1772 1.5809 0.2036 0.0565 0.3124 0.0101 0.3286 :VZZ002: EFG INSIDE SPHERE 2 = -4.445658 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892855 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0235 0.0321 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1425 0.0056 -0.9327 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0961 0.0965 0.0798 0.1782 0.1357 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.031652 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346791 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3414 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1425 5.3197 0.0073 0.0096 0.1440 0.0019 0.1041 :VZZ004: EFG INSIDE SPHERE 4 = 1.323395 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.920608785 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3420234752 = 26.1819325582 sum_i Sigma_oo(i)*n(i)/2= 81.9695575107 *n/2= 81.9990220211 :EORB -0.684566219762 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385200909 Ry :2S 001: 2S -59.310615236 Ry :2PP001: 2P* -51.012719517 Ry :2P 001: 2P -50.095305739 Ry :3S 001: 3S -5.978878310 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.080 0.000 0.000 -618.080 :1S 002: 1S -860.212034670 Ry :2S 002: 2S -108.345196754 Ry :2PP002: 2P* -96.701646969 Ry :2P 002: 2P -94.014376121 Ry :3S 002: 3S -13.102610543 Ry :3PP002: 3P* -9.191587565 Ry :3P 002: 3P -8.822551271 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.272 0.000 0.000 97.272 :1S 003: 1S -289.310767047 Ry :2S 003: 2S -29.514809479 Ry :2PP003: 2P* -23.843455146 Ry :2P 003: 2P -23.572419502 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777411590 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.974188 0.000000 14883.114886 14889.089074 :RTO002: 2 39.004897 0.000000 34991.542582 35030.547479 :RTO003: 3 61.133761 0.000000 6037.072216 6098.205977 :RTO004: 4 23.386963 0.000000 439.213032 462.599995 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8248984 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0580551 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7880209 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928551 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467908 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8277822 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0586816 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877683 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929011 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467579 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007424 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002409 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000351 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000279 :DIS : CHARGE DISTANCE ( 0.0007424 for atom 1 spin 1) 0.0002616 :BIG check (qbig,qrms,qtot) 0.247D-03 0.276D-03 0.262D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95688 DISTAN 0.0001180 :CHARG: CLM CHARGE TOTAL 4.31733 DISTAN 0.0002589 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.485D+01 :INFO : Number of Memory Steps 8 Skipping 337 :INFO : Reduction 1.0274 Expected 0.0313 Next 0.0339 All 1.0303 :INFO : Bounds 0.398D-01 0.200D+00 0.295D+01 0.398D-01 :DIRM : MEMORY 8/8 RESCALE 4.847 RED 1.027 PRED 0.031 NEXT 0.034 :INFO : DMIXM and Projections 0.398D-01 0.339D-01 :DIRP : |BROYD|= 0.389D-04 |PRATT|= 0.840D-04 ANGLE= 111.3 DEGREES :DIRB : |BROYD|= 0.564D-04 |PRATT|= 0.440D-03 ANGLE= 84.0 DEGREES MSEC1 MIXING SCHEME WITH 0.040 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8277783 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0586836 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877679 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929008 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467585 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.913945 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.356 0.000 0.000 174.356 partial forces :FOR003: 3.ATOM 2.988 0.000 0.000 -2.988 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.356 partial forces :FCA003: 3.ATOM 0.000 0.000 -2.988 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.356000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -2.988000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE821:821. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39263E+00 :EFG001: EFG = 1.01853 *10**21 V / m**2 V20 TOT/SRF= 0.88207 -0.02298 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50926 0.00000 0.00000 -0.50926 0.00000 0.00000 0.00000 -0.50926 0.00000 0.00000 -0.50926 0.00000 0.00000 0.00000 1.01853 0.00000 0.00000 1.01853 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17756E+00 :EFG002: EFG = -4.38539 *10**21 V / m**2 V20 TOT/SRF= -3.79786 -0.01400 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19270 0.00000 0.00000 2.19270 0.00000 0.00000 0.00000 2.19270 0.00000 0.00000 2.19270 0.00000 0.00000 0.00000 -4.38539 0.00000 0.00000 -4.38539 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10532E+00 :EFG003: EFG = -0.04399 *10**21 V / m**2 V20 TOT/SRF= -0.03810 -0.01080 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02200 0.00000 0.00000 0.02200 0.00000 0.00000 0.00000 0.02200 0.00000 0.00000 0.02200 0.00000 0.00000 0.00000 -0.04399 0.00000 0.00000 -0.04399 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51431E+00 :EFG004: EFG = 1.30490 *10**21 V / m**2 V20 TOT/SRF= 1.13007 -0.01521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65245 0.00000 0.00000 -0.65245 0.00000 0.00000 0.00000 -0.65245 0.00000 0.00000 -0.65245 0.00000 0.00000 0.00000 1.30490 0.00000 0.00000 1.30490 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 792.387 0.000 0.000 792.387 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.262 0.000 0.000 -100.262 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4150340E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4150340E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3896713E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3896713E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312561E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312561E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104955E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104955E-01 :DEN : DENSITY INTEGRALS = -7306.523746 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51821 0.20494 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28697 -0.51821 -0.76876 v5,v5c,v5x -0.51990 0.20494 -0.72484 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14895 0.74863 -0.59968 v5,v5c,v5x 0.14895 0.74863 -0.59968 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4907442 -3.4907442 -3.4843534 -3.4843534 -3.4815266 :EIG00006: -3.4801142 -2.5414202 -2.5386748 -2.1099856 -2.1098219 :EIG00011: -2.1090215 -2.1090210 -2.1086638 -2.1086638 -2.1085855 :EIG00016: -2.1085855 -2.1071992 -2.1071854 -1.3820567 -1.3256745 :EIG00021: -1.1457938 -1.1457938 -1.1417869 -1.1414824 -1.1414824 :EIG00026: -1.1167120 -0.4272732 -0.3423607 -0.0394146 -0.0394146 :EIG00031: -0.0338605 0.0032000 0.0697703 0.0697703 0.1104260 :EIG00036: 0.1569264 0.1957730 0.1957730 0.2385398 0.2828465 :EIG00041: 0.2828465 0.3502728 0.3761932 0.3988224 0.4223837 :EIG00046: 0.4223837 0.4448443 0.4999200 0.6153259 0.6153259 :EIG00051: 0.6699385 0.6776018 0.7194065 0.7197914 0.7793330 :EIG00056: 0.7975989 0.8167639 0.8668560 0.8668560 0.8748195 :EIG00061: 0.8778635 0.8778635 0.9235644 0.9292563 1.0158466 :EIG00066: 1.0246428 1.0246428 1.1679627 1.2417423 1.2549861 :EIG00071: 1.2549861 1.2788991 1.4461291 1.4484600 1.4513665 :EIG00076: 1.4513665 1.4624375 1.4624375 1.5029131 1.5633464 :EIG00081: 1.6045966 1.6794689 1.7254961 1.7284456 1.7284456 :EIG00086: 1.7945109 1.8118091 1.8118091 1.8269369 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181173 0.227180 2.00000000 :BAN00039: 39 0.206407 0.284331 2.00000000 :BAN00040: 40 0.227647 0.285081 2.00000000 :BAN00041: 41 0.262506 0.317120 2.00000000 :BAN00042: 42 0.284630 0.352851 2.00000000 :BAN00043: 43 0.288462 0.387849 2.00000000 :BAN00044: 44 0.291066 0.398830 2.00000000 :BAN00045: 45 0.347615 0.422869 1.91152615 :BAN00046: 46 0.347615 0.422869 1.87336338 :BAN00047: 47 0.377537 0.508961 0.11847681 :BAN00048: 48 0.377735 0.523328 0.09663508 :BAN00049: 49 0.469359 0.615326 0.00000000 :BAN00050: 50 0.469359 0.615326 0.00000000 :BAN00051: 51 0.658926 0.741091 0.00000000 :BAN00052: 52 0.675939 0.760181 0.00000000 :BAN00053: 53 0.716588 0.785624 0.00000000 Energy to separate low and high energystates: -0.11227 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89912 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49481 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.058989 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3933 6.4423 6.1882 0.0280 2.1280 4.3143 0.0000 1.3095 1.2568 1.1933 2.4286 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4461 0.0731 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3030 0.1664 0.3792 0.1996 6.1150 0.3307 0.0219 0.2470 :VZZ001: EFG INSIDE SPHERE 1 = 0.962418 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788880 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591510.0138 0.0104 0.5475 1.0441 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0840 -0.3476 0.0107 -0.5228 9.9573 -2.1087 0.0003 -2.3619 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1772 1.5809 0.2036 0.0565 0.3124 0.0101 0.3286 :VZZ002: EFG INSIDE SPHERE 2 = -4.445739 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892856 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0235 0.0321 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1425 0.0056 -0.9327 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0961 0.0965 0.0798 0.1782 0.1357 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.031653 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346790 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3414 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1425 5.3197 0.0073 0.0096 0.1440 0.0019 0.1041 :VZZ004: EFG INSIDE SPHERE 4 = 1.323398 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.920628401 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3420234752 = 26.1819325582 sum_i Sigma_oo(i)*n(i)/2= 81.9695575107 *n/2= 81.9990220211 :EORB -0.684566219762 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385201110 Ry :2S 001: 2S -59.310615203 Ry :2PP001: 2P* -51.012719496 Ry :2P 001: 2P -50.095305717 Ry :3S 001: 3S -5.978878466 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.049 0.000 0.000 -618.049 :1S 002: 1S -860.212035304 Ry :2S 002: 2S -108.345197468 Ry :2PP002: 2P* -96.701647671 Ry :2P 002: 2P -94.014376825 Ry :3S 002: 3S -13.102611111 Ry :3PP002: 3P* -9.191588126 Ry :3P 002: 3P -8.822551825 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.274 0.000 0.000 97.274 :1S 003: 1S -289.310769236 Ry :2S 003: 2S -29.514810929 Ry :2PP003: 2P* -23.843456678 Ry :2P 003: 2P -23.572421029 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777409318 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.974190 0.000000 14883.114910 14889.089100 :RTO002: 2 39.004896 0.000000 34991.542708 35030.547604 :RTO003: 3 61.133768 0.000000 6037.072211 6098.205979 :RTO004: 4 23.386957 0.000000 439.213029 462.599986 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8249007 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0580547 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7880207 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928557 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467895 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8277783 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0586836 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877679 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929008 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467585 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007427 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002404 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000345 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000253 :DIS : CHARGE DISTANCE ( 0.0007427 for atom 1 spin 1) 0.0002607 :BIG check (qbig,qrms,qtot) 0.248D-03 0.276D-03 0.261D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95687 DISTAN 0.0001190 :CHARG: CLM CHARGE TOTAL 4.31733 DISTAN 0.0002587 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.481D+01 :INFO : Number of Memory Steps 8 Skipping 338 :INFO : Reduction 1.0038 Expected 0.0339 Next 0.0304 All 0.9997 :INFO : Bounds 0.398D-01 0.200D+00 0.329D+01 0.398D-01 :DIRM : MEMORY 8/8 RESCALE 4.809 RED 1.004 PRED 0.034 NEXT 0.030 :INFO : DMIXM and Projections 0.398D-01 0.304D-01 :DIRP : |BROYD|= 0.154D-03 |PRATT|= 0.840D-04 ANGLE= 32.7 DEGREES :DIRB : |BROYD|= 0.465D-03 |PRATT|= 0.440D-03 ANGLE= 42.0 DEGREES MSEC1 MIXING SCHEME WITH 0.040 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8277859 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0586784 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877728 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928984 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467574 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.913944 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.338 0.000 0.000 174.338 partial forces :FOR003: 3.ATOM 2.988 0.000 0.000 -2.988 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.338 partial forces :FCA003: 3.ATOM 0.000 0.000 -2.988 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.338000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -2.988000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE822:822. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39263E+00 :EFG001: EFG = 1.01521 *10**21 V / m**2 V20 TOT/SRF= 0.87920 -0.02298 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50761 0.00000 0.00000 -0.50761 0.00000 0.00000 0.00000 -0.50761 0.00000 0.00000 -0.50761 0.00000 0.00000 0.00000 1.01521 0.00000 0.00000 1.01521 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17756E+00 :EFG002: EFG = -4.38986 *10**21 V / m**2 V20 TOT/SRF= -3.80173 -0.01402 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19493 0.00000 0.00000 2.19493 0.00000 0.00000 0.00000 2.19493 0.00000 0.00000 2.19493 0.00000 0.00000 0.00000 -4.38986 0.00000 0.00000 -4.38986 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10532E+00 :EFG003: EFG = -0.04399 *10**21 V / m**2 V20 TOT/SRF= -0.03810 -0.01080 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02199 0.00000 0.00000 0.02199 0.00000 0.00000 0.00000 0.02199 0.00000 0.00000 0.02199 0.00000 0.00000 0.00000 -0.04399 0.00000 0.00000 -0.04399 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51431E+00 :EFG004: EFG = 1.30481 *10**21 V / m**2 V20 TOT/SRF= 1.13000 -0.01521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65241 0.00000 0.00000 -0.65241 0.00000 0.00000 0.00000 -0.65241 0.00000 0.00000 -0.65241 0.00000 0.00000 0.00000 1.30481 0.00000 0.00000 1.30481 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 792.598 0.000 0.000 792.598 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.269 0.000 0.000 -100.269 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4150528E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4150528E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3896491E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3896491E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312607E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312607E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104951E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104951E-01 :DEN : DENSITY INTEGRALS = -7306.523583 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51822 0.20494 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28698 -0.51822 -0.76876 v5,v5c,v5x -0.51990 0.20494 -0.72484 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14895 0.74863 -0.59968 v5,v5c,v5x 0.14895 0.74863 -0.59968 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4907564 -3.4907564 -3.4843657 -3.4843657 -3.4815243 :EIG00006: -3.4801119 -2.5414198 -2.5386743 -2.1099843 -2.1098206 :EIG00011: -2.1090201 -2.1090196 -2.1086612 -2.1086612 -2.1085828 :EIG00016: -2.1085828 -2.1071960 -2.1071822 -1.3820549 -1.3256728 :EIG00021: -1.1457933 -1.1457933 -1.1417865 -1.1414819 -1.1414819 :EIG00026: -1.1167115 -0.4272741 -0.3423608 -0.0394126 -0.0394126 :EIG00031: -0.0338590 0.0032016 0.0697721 0.0697721 0.1104267 :EIG00036: 0.1569215 0.1957704 0.1957704 0.2385285 0.2828441 :EIG00041: 0.2828441 0.3502717 0.3761934 0.3988102 0.4223808 :EIG00046: 0.4223808 0.4448308 0.4999205 0.6153245 0.6153245 :EIG00051: 0.6699385 0.6776020 0.7194015 0.7197914 0.7793341 :EIG00056: 0.7975995 0.8167648 0.8668558 0.8668558 0.8748213 :EIG00061: 0.8778636 0.8778636 0.9235664 0.9292555 1.0158464 :EIG00066: 1.0246424 1.0246424 1.1679622 1.2417438 1.2549867 :EIG00071: 1.2549867 1.2789020 1.4461256 1.4484584 1.4513656 :EIG00076: 1.4513656 1.4624381 1.4624381 1.5029125 1.5633463 :EIG00081: 1.6045975 1.6794691 1.7254955 1.7284454 1.7284454 :EIG00086: 1.7945133 1.8118092 1.8118092 1.8269365 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181170 0.227178 2.00000000 :BAN00039: 39 0.206405 0.284329 2.00000000 :BAN00040: 40 0.227642 0.285081 2.00000000 :BAN00041: 41 0.262502 0.317112 2.00000000 :BAN00042: 42 0.284625 0.352850 2.00000000 :BAN00043: 43 0.288458 0.387849 2.00000000 :BAN00044: 44 0.291066 0.398817 2.00000000 :BAN00045: 45 0.347612 0.422866 1.91151660 :BAN00046: 46 0.347612 0.422866 1.87337367 :BAN00047: 47 0.377533 0.508959 0.11847358 :BAN00048: 48 0.377732 0.523326 0.09663807 :BAN00049: 49 0.469353 0.615325 0.00000000 :BAN00050: 50 0.469353 0.615325 0.00000000 :BAN00051: 51 0.658926 0.741090 0.00000000 :BAN00052: 52 0.675939 0.760181 0.00000000 :BAN00053: 53 0.716587 0.785624 0.00000000 Energy to separate low and high energystates: -0.11227 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89912 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49480 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059031 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3933 6.4423 6.1882 0.0280 2.1280 4.3143 0.0000 1.3095 1.2568 1.1933 2.4286 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4461 0.0731 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3030 0.1664 0.3792 0.1996 6.1151 0.3307 0.0219 0.2470 :VZZ001: EFG INSIDE SPHERE 1 = 0.966670 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788865 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591510.0138 0.0104 0.5475 1.0441 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0840 -0.3476 0.0107 -0.5228 9.9573 -2.1087 0.0003 -2.3619 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1772 1.5808 0.2036 0.0565 0.3124 0.0101 0.3286 :VZZ002: EFG INSIDE SPHERE 2 = -4.445037 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892854 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0235 0.0321 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1425 0.0056 -0.9327 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0961 0.0965 0.0798 0.1782 0.1357 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.031639 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346789 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3414 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1425 5.3197 0.0073 0.0096 0.1440 0.0019 0.1041 :VZZ004: EFG INSIDE SPHERE 4 = 1.323464 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.920729185 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3420234752 = 26.1819325582 sum_i Sigma_oo(i)*n(i)/2= 81.9695575107 *n/2= 81.9990220211 :EORB -0.684566219762 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385205727 Ry :2S 001: 2S -59.310623608 Ry :2PP001: 2P* -51.012727488 Ry :2P 001: 2P -50.095313745 Ry :3S 001: 3S -5.978886136 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.168 0.000 0.000 -618.168 :1S 002: 1S -860.212033105 Ry :2S 002: 2S -108.345195191 Ry :2PP002: 2P* -96.701645422 Ry :2P 002: 2P -94.014374572 Ry :3S 002: 3S -13.102608769 Ry :3PP002: 3P* -9.191585796 Ry :3P 002: 3P -8.822549500 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.273 0.000 0.000 97.273 :1S 003: 1S -289.310766687 Ry :2S 003: 2S -29.514809758 Ry :2PP003: 2P* -23.843455359 Ry :2P 003: 2P -23.572419719 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777410880 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.974203 0.000000 14883.114841 14889.089044 :RTO002: 2 39.004867 0.000000 34991.542264 35030.547132 :RTO003: 3 61.133762 0.000000 6037.072250 6098.206012 :RTO004: 4 23.386966 0.000000 439.213035 462.600001 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8248510 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0580970 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7880056 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928536 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467893 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8277859 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0586784 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877728 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928984 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467574 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006994 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002228 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000343 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000287 :DIS : CHARGE DISTANCE ( 0.0006994 for atom 1 spin 1) 0.0002463 :BIG check (qbig,qrms,qtot) 0.233D-03 0.260D-03 0.246D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95691 DISTAN 0.0001091 :CHARG: CLM CHARGE TOTAL 4.31734 DISTAN 0.0002423 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.478D+01 :INFO : Number of Memory Steps 8 Skipping 339 :INFO : Reduction 0.9267 Expected 0.0304 Next 0.0330 All 0.9357 :INFO : Bounds 0.426D-01 0.200D+00 0.303D+01 0.426D-01 :DIRM : MEMORY 8/8 RESCALE 4.776 RED 0.927 PRED 0.030 NEXT 0.033 :INFO : DMIXM and Projections 0.426D-01 0.330D-01 :DIRP : |BROYD|= 0.185D-04 |PRATT|= 0.818D-04 ANGLE= 22.1 DEGREES :DIRB : |BROYD|= 0.695D-04 |PRATT|= 0.440D-03 ANGLE= 39.2 DEGREES MSEC1 MIXING SCHEME WITH 0.043 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8277873 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0586776 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877738 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928975 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467574 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.913954 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.430 0.000 0.000 174.430 partial forces :FOR003: 3.ATOM 2.996 0.000 0.000 -2.996 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.430 partial forces :FCA003: 3.ATOM 0.000 0.000 -2.996 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.430000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -2.996000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE823:823. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39263E+00 :EFG001: EFG = 1.01475 *10**21 V / m**2 V20 TOT/SRF= 0.87880 -0.02298 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50738 0.00000 0.00000 -0.50738 0.00000 0.00000 0.00000 -0.50738 0.00000 0.00000 -0.50738 0.00000 0.00000 0.00000 1.01475 0.00000 0.00000 1.01475 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17756E+00 :EFG002: EFG = -4.39057 *10**21 V / m**2 V20 TOT/SRF= -3.80235 -0.01402 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19529 0.00000 0.00000 2.19529 0.00000 0.00000 0.00000 2.19529 0.00000 0.00000 2.19529 0.00000 0.00000 0.00000 -4.39057 0.00000 0.00000 -4.39057 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10532E+00 :EFG003: EFG = -0.04399 *10**21 V / m**2 V20 TOT/SRF= -0.03810 -0.01080 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02200 0.00000 0.00000 0.02200 0.00000 0.00000 0.00000 0.02200 0.00000 0.00000 0.02200 0.00000 0.00000 0.00000 -0.04399 0.00000 0.00000 -0.04399 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51431E+00 :EFG004: EFG = 1.30481 *10**21 V / m**2 V20 TOT/SRF= 1.13000 -0.01521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65241 0.00000 0.00000 -0.65241 0.00000 0.00000 0.00000 -0.65241 0.00000 0.00000 -0.65241 0.00000 0.00000 0.00000 1.30481 0.00000 0.00000 1.30481 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 792.593 0.000 0.000 792.593 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.262 0.000 0.000 -100.262 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4150536E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4150536E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3896458E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3896458E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312611E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312611E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104951E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104951E-01 :DEN : DENSITY INTEGRALS = -7306.523551 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51823 0.20494 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28698 -0.51823 -0.76876 v5,v5c,v5x -0.51990 0.20494 -0.72484 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14895 0.74863 -0.59968 v5,v5c,v5x 0.14895 0.74863 -0.59968 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4907581 -3.4907581 -3.4843674 -3.4843674 -3.4815238 :EIG00006: -3.4801114 -2.5414207 -2.5386753 -2.1099836 -2.1098199 :EIG00011: -2.1090194 -2.1090189 -2.1086603 -2.1086603 -2.1085820 :EIG00016: -2.1085820 -2.1071951 -2.1071813 -1.3820551 -1.3256729 :EIG00021: -1.1457942 -1.1457942 -1.1417873 -1.1414828 -1.1414828 :EIG00026: -1.1167123 -0.4272736 -0.3423602 -0.0394128 -0.0394128 :EIG00031: -0.0338591 0.0032015 0.0697720 0.0697720 0.1104269 :EIG00036: 0.1569210 0.1957705 0.1957705 0.2385271 0.2828442 :EIG00041: 0.2828442 0.3502719 0.3761936 0.3988086 0.4223807 :EIG00046: 0.4223807 0.4448289 0.4999206 0.6153246 0.6153246 :EIG00051: 0.6699387 0.6776017 0.7194010 0.7197913 0.7793335 :EIG00056: 0.7975990 0.8167641 0.8668552 0.8668552 0.8748211 :EIG00061: 0.8778631 0.8778631 0.9235664 0.9292555 1.0158463 :EIG00066: 1.0246424 1.0246424 1.1679620 1.2417441 1.2549867 :EIG00071: 1.2549867 1.2789018 1.4461255 1.4484587 1.4513657 :EIG00076: 1.4513657 1.4624381 1.4624381 1.5029123 1.5633464 :EIG00081: 1.6045974 1.6794690 1.7254954 1.7284454 1.7284454 :EIG00086: 1.7945129 1.8118092 1.8118092 1.8269366 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181170 0.227178 2.00000000 :BAN00039: 39 0.206405 0.284329 2.00000000 :BAN00040: 40 0.227642 0.285081 2.00000000 :BAN00041: 41 0.262502 0.317111 2.00000000 :BAN00042: 42 0.284624 0.352850 2.00000000 :BAN00043: 43 0.288458 0.387849 2.00000000 :BAN00044: 44 0.291066 0.398816 2.00000000 :BAN00045: 45 0.347611 0.422866 1.91151403 :BAN00046: 46 0.347611 0.422866 1.87337354 :BAN00047: 47 0.377533 0.508959 0.11847176 :BAN00048: 48 0.377732 0.523326 0.09663781 :BAN00049: 49 0.469352 0.615325 0.00000000 :BAN00050: 50 0.469352 0.615325 0.00000000 :BAN00051: 51 0.658926 0.741090 0.00000000 :BAN00052: 52 0.675939 0.760180 0.00000000 :BAN00053: 53 0.716587 0.785624 0.00000000 Energy to separate low and high energystates: -0.11227 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89912 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49480 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059037 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3933 6.4423 6.1882 0.0280 2.1280 4.3143 0.0000 1.3094 1.2568 1.1933 2.4286 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4461 0.0731 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3030 0.1664 0.3792 0.1996 6.1151 0.3307 0.0219 0.2470 :VZZ001: EFG INSIDE SPHERE 1 = 0.967295 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788862 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591510.0138 0.0104 0.5475 1.0441 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0840 -0.3476 0.0107 -0.5228 9.9573 -2.1087 0.0003 -2.3619 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1772 1.5808 0.2036 0.0565 0.3124 0.0101 0.3286 :VZZ002: EFG INSIDE SPHERE 2 = -4.444970 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892854 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0235 0.0321 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1425 0.0056 -0.9327 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0961 0.0965 0.0798 0.1782 0.1357 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.031636 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346789 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3414 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1425 5.3197 0.0073 0.0096 0.1440 0.0019 0.1041 :VZZ004: EFG INSIDE SPHERE 4 = 1.323466 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.920743921 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3420234752 = 26.1819325582 sum_i Sigma_oo(i)*n(i)/2= 81.9695575107 *n/2= 81.9990220211 :EORB -0.684566219762 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385205837 Ry :2S 001: 2S -59.310624569 Ry :2PP001: 2P* -51.012728349 Ry :2P 001: 2P -50.095314615 Ry :3S 001: 3S -5.978887159 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.165 0.000 0.000 -618.165 :1S 002: 1S -860.212032495 Ry :2S 002: 2S -108.345194563 Ry :2PP002: 2P* -96.701644802 Ry :2P 002: 2P -94.014373951 Ry :3S 002: 3S -13.102607956 Ry :3PP002: 3P* -9.191584982 Ry :3P 002: 3P -8.822548682 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.269 0.000 0.000 97.269 :1S 003: 1S -289.310768127 Ry :2S 003: 2S -29.514811057 Ry :2PP003: 2P* -23.843456675 Ry :2P 003: 2P -23.572421034 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777410569 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.974203 0.000000 14883.114846 14889.089049 :RTO002: 2 39.004852 0.000000 34991.542245 35030.547097 :RTO003: 3 61.133768 0.000000 6037.072255 6098.206023 :RTO004: 4 23.386964 0.000000 439.213035 462.599999 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8248448 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0581033 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7880022 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928541 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467889 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8277873 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0586776 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877738 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928975 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467574 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006910 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002187 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000333 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000280 :DIS : CHARGE DISTANCE ( 0.0006910 for atom 1 spin 1) 0.0002428 :BIG check (qbig,qrms,qtot) 0.230D-03 0.257D-03 0.243D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95692 DISTAN 0.0001078 :CHARG: CLM CHARGE TOTAL 4.31734 DISTAN 0.0002396 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.501D+01 :INFO : Number of Memory Steps 8 Skipping 340 :INFO : Reduction 0.9883 Expected 0.0330 Next 0.1429 All 0.9888 :INFO : Bounds 0.430D-01 0.200D+00 0.700D+00 0.430D-01 :DIRM : MEMORY 8/8 RESCALE 5.014 RED 0.988 PRED 0.033 NEXT 0.143 :INFO : DMIXM and Projections 0.430D-01 0.143D+00 :DIRP : |BROYD|= 0.166D-02 |PRATT|= 0.857D-04 ANGLE= 27.3 DEGREES :DIRB : |BROYD|= 0.619D-02 |PRATT|= 0.441D-03 ANGLE= 37.5 DEGREES MSEC1 MIXING SCHEME WITH 0.043 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8278008 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0586558 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878403 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928478 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467557 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.913956 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.428 0.000 0.000 174.428 partial forces :FOR003: 3.ATOM 2.993 0.000 0.000 -2.993 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.428 partial forces :FCA003: 3.ATOM 0.000 0.000 -2.993 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.428000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -2.993000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE824:824. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39265E+00 :EFG001: EFG = 0.97847 *10**21 V / m**2 V20 TOT/SRF= 0.84738 -0.02299 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48923 0.00000 0.00000 -0.48923 0.00000 0.00000 0.00000 -0.48923 0.00000 0.00000 -0.48923 0.00000 0.00000 0.00000 0.97847 0.00000 0.00000 0.97847 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17759E+00 :EFG002: EFG = -4.44191 *10**21 V / m**2 V20 TOT/SRF= -3.84680 -0.01418 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22095 0.00000 0.00000 2.22095 0.00000 0.00000 0.00000 2.22095 0.00000 0.00000 2.22095 0.00000 0.00000 0.00000 -4.44191 0.00000 0.00000 -4.44191 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10529E+00 :EFG003: EFG = -0.04517 *10**21 V / m**2 V20 TOT/SRF= -0.03912 -0.01083 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02258 0.00000 0.00000 0.02258 0.00000 0.00000 0.00000 0.02258 0.00000 0.00000 0.02258 0.00000 0.00000 0.00000 -0.04517 0.00000 0.00000 -0.04517 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51431E+00 :EFG004: EFG = 1.30408 *10**21 V / m**2 V20 TOT/SRF= 1.12936 -0.01519 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65204 0.00000 0.00000 -0.65204 0.00000 0.00000 0.00000 -0.65204 0.00000 0.00000 -0.65204 0.00000 0.00000 0.00000 1.30408 0.00000 0.00000 1.30408 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 793.367 0.000 0.000 793.367 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.009 0.000 0.000 -100.009 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153675E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153675E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3895036E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3895036E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1313025E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1313025E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104898E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104898E-01 :DEN : DENSITY INTEGRALS = -7306.519473 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51831 0.20494 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28704 -0.51831 -0.76873 v5,v5c,v5x -0.51990 0.20494 -0.72484 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14894 0.74863 -0.59969 v5,v5c,v5x 0.14894 0.74863 -0.59969 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4909136 -3.4909136 -3.4845236 -3.4845236 -3.4814943 :EIG00006: -3.4800819 -2.5414621 -2.5387169 -2.1099505 -2.1097868 :EIG00011: -2.1089853 -2.1089849 -2.1086135 -2.1086135 -2.1085351 :EIG00016: -2.1085351 -2.1071440 -2.1071302 -1.3820506 -1.3256646 :EIG00021: -1.1458339 -1.1458339 -1.1418242 -1.1415229 -1.1415229 :EIG00026: -1.1167457 -0.4272585 -0.3423411 -0.0394061 -0.0394061 :EIG00031: -0.0338547 0.0032067 0.0697799 0.0697799 0.1104404 :EIG00036: 0.1568692 0.1957549 0.1957549 0.2383947 0.2828343 :EIG00041: 0.2828343 0.3502686 0.3761974 0.3986599 0.4223549 :EIG00046: 0.4223549 0.4446600 0.4999224 0.6153118 0.6153118 :EIG00051: 0.6699420 0.6775857 0.7193434 0.7197824 0.7793076 :EIG00056: 0.7975757 0.8167359 0.8668280 0.8668280 0.8748211 :EIG00061: 0.8778379 0.8778379 0.9235749 0.9292488 1.0158382 :EIG00066: 1.0246346 1.0246346 1.1679481 1.2417612 1.2549877 :EIG00071: 1.2549877 1.2789068 1.4460972 1.4484582 1.4513585 :EIG00076: 1.4513585 1.4624376 1.4624376 1.5028940 1.5633501 :EIG00081: 1.6045994 1.6794617 1.7254840 1.7284401 1.7284401 :EIG00086: 1.7945071 1.8118075 1.8118075 1.8269362 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181157 0.227162 2.00000000 :BAN00039: 39 0.206387 0.284312 2.00000000 :BAN00040: 40 0.227601 0.285079 2.00000000 :BAN00041: 41 0.262467 0.317013 2.00000000 :BAN00042: 42 0.284568 0.352839 2.00000000 :BAN00043: 43 0.288416 0.387855 2.00000000 :BAN00044: 44 0.291078 0.398667 2.00000000 :BAN00045: 45 0.347580 0.422841 1.91138525 :BAN00046: 46 0.347580 0.422841 1.87349831 :BAN00047: 47 0.377494 0.508937 0.11843568 :BAN00048: 48 0.377693 0.523303 0.09668076 :BAN00049: 49 0.469269 0.615312 0.00000000 :BAN00050: 50 0.469269 0.615312 0.00000000 :BAN00051: 51 0.658911 0.741068 0.00000000 :BAN00052: 52 0.675923 0.760161 0.00000000 :BAN00053: 53 0.716585 0.785602 0.00000000 Energy to separate low and high energystates: -0.11227 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89906 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49474 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059570 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3933 6.4423 6.1888 0.0280 2.1280 4.3143 0.0000 1.3092 1.2575 1.1938 2.4283 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4462 0.0732 -0.3786 0.0061 -0.6138 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3030 0.1664 0.3792 0.1996 6.1156 0.3306 0.0219 0.2470 :VZZ001: EFG INSIDE SPHERE 1 = 1.021409 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788630 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591310.0138 0.0104 0.5474 1.0440 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0839 -0.3476 0.0107 -0.5227 9.9573 -2.1086 0.0003 -2.3622 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1772 1.5806 0.2036 0.0565 0.3124 0.0101 0.3285 :VZZ002: EFG INSIDE SPHERE 2 = -4.437700 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892866 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0235 0.0321 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5352 5.6114 -1.1425 0.0056 -0.9326 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0961 0.0965 0.0798 0.1782 0.1356 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.031552 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346763 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3414 0.0406 -1.1520 0.0117 -1.2818 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1425 5.3196 0.0073 0.0096 0.1440 0.0019 0.1041 :VZZ004: EFG INSIDE SPHERE 4 = 1.324107 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.922351002 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3420234752 = 26.1819325582 sum_i Sigma_oo(i)*n(i)/2= 81.9695575107 *n/2= 81.9990220211 :EORB -0.684566219762 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385302745 Ry :2S 001: 2S -59.310762859 Ry :2PP001: 2P* -51.012862508 Ry :2P 001: 2P -50.095449119 Ry :3S 001: 3S -5.978986859 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.554 0.000 0.000 -618.554 :1S 002: 1S -860.211996916 Ry :2S 002: 2S -108.345158555 Ry :2PP002: 2P* -96.701609125 Ry :2P 002: 2P -94.014338231 Ry :3S 002: 3S -13.102565066 Ry :3PP002: 3P* -9.191542089 Ry :3P 002: 3P -8.822505680 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.083 0.000 0.000 97.083 :1S 003: 1S -289.310822637 Ry :2S 003: 2S -29.514865417 Ry :2PP003: 2P* -23.843511141 Ry :2P 003: 2P -23.572475486 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777397315 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.974209 0.000000 14883.115308 14889.089517 :RTO002: 2 39.004042 0.000000 34991.539022 35030.543064 :RTO003: 3 61.133992 0.000000 6037.072700 6098.206692 :RTO004: 4 23.386920 0.000000 439.213038 462.599958 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8242706 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0586360 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877703 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928663 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467632 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8278008 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0586558 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878403 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928478 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467557 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000490 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000754 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000263 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000100 :DIS : CHARGE DISTANCE ( 0.0000754 for atom 2 spin 1) 0.0000401 :BIG check (qbig,qrms,qtot) 0.251D-04 0.333D-04 0.401D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95737 DISTAN 0.0000447 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0000266 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.439D+01 :INFO : Number of Memory Steps 8 Skipping 341 :INFO : Reduction 0.3037 Expected 0.1429 Next 0.9967 All 0.1303 :INFO : Bounds 0.861D-01 0.200D+00 0.100D+00 0.861D-01 :DIRM : MEMORY 8/8 RESCALE 4.393 RED 0.304 PRED 0.143 NEXT 0.997 :INFO : DMIXM and Projections 0.861D-01 0.997D+00 :DIRP : |BROYD|= 0.715D-04 |PRATT|= 0.624D-04 ANGLE= 11.9 DEGREES :DIRB : |BROYD|= 0.118D-03 |PRATT|= 0.114D-03 ANGLE= 20.0 DEGREES MSEC1 MIXING SCHEME WITH 0.086 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8278124 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0586539 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878338 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928497 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467563 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.914071 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.813 0.000 0.000 174.813 partial forces :FOR003: 3.ATOM 2.926 0.000 0.000 -2.926 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.813 partial forces :FCA003: 3.ATOM 0.000 0.000 -2.926 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.813000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -2.926000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE825:825. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39265E+00 :EFG001: EFG = 0.97858 *10**21 V / m**2 V20 TOT/SRF= 0.84748 -0.02299 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48929 0.00000 0.00000 -0.48929 0.00000 0.00000 0.00000 -0.48929 0.00000 0.00000 -0.48929 0.00000 0.00000 0.00000 0.97858 0.00000 0.00000 0.97858 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17758E+00 :EFG002: EFG = -4.44179 *10**21 V / m**2 V20 TOT/SRF= -3.84670 -0.01418 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22089 0.00000 0.00000 2.22089 0.00000 0.00000 0.00000 2.22089 0.00000 0.00000 2.22089 0.00000 0.00000 0.00000 -4.44179 0.00000 0.00000 -4.44179 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10529E+00 :EFG003: EFG = -0.04518 *10**21 V / m**2 V20 TOT/SRF= -0.03913 -0.01083 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02259 0.00000 0.00000 0.02259 0.00000 0.00000 0.00000 0.02259 0.00000 0.00000 0.02259 0.00000 0.00000 0.00000 -0.04518 0.00000 0.00000 -0.04518 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51432E+00 :EFG004: EFG = 1.30413 *10**21 V / m**2 V20 TOT/SRF= 1.12941 -0.01519 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65206 0.00000 0.00000 -0.65206 0.00000 0.00000 0.00000 -0.65206 0.00000 0.00000 -0.65206 0.00000 0.00000 0.00000 1.30413 0.00000 0.00000 1.30413 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 793.318 0.000 0.000 793.318 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.091 0.000 0.000 -100.091 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153625E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153625E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3895093E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3895093E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312989E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312989E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104895E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104895E-01 :DEN : DENSITY INTEGRALS = -7306.519180 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51832 0.20494 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28705 -0.51832 -0.76873 v5,v5c,v5x -0.51990 0.20494 -0.72484 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14894 0.74863 -0.59969 v5,v5c,v5x 0.14894 0.74863 -0.59969 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4909161 -3.4909161 -3.4845261 -3.4845261 -3.4815001 :EIG00006: -3.4800877 -2.5414588 -2.5387136 -2.1099558 -2.1097921 :EIG00011: -2.1089907 -2.1089902 -2.1086187 -2.1086187 -2.1085404 :EIG00016: -2.1085404 -2.1071492 -2.1071354 -1.3820471 -1.3256610 :EIG00021: -1.1458307 -1.1458307 -1.1418212 -1.1415197 -1.1415197 :EIG00026: -1.1167425 -0.4272617 -0.3423441 -0.0394025 -0.0394025 :EIG00031: -0.0338520 0.0032101 0.0697835 0.0697835 0.1104377 :EIG00036: 0.1568672 0.1957513 0.1957513 0.2383923 0.2828309 :EIG00041: 0.2828309 0.3502644 0.3761939 0.3986578 0.4223513 :EIG00046: 0.4223513 0.4446579 0.4999214 0.6153091 0.6153091 :EIG00051: 0.6699411 0.6775865 0.7193423 0.7197830 0.7793103 :EIG00056: 0.7975776 0.8167384 0.8668296 0.8668296 0.8748216 :EIG00061: 0.8778397 0.8778397 0.9235758 0.9292474 1.0158382 :EIG00066: 1.0246336 1.0246336 1.1679481 1.2417595 1.2549872 :EIG00071: 1.2549872 1.2789082 1.4460949 1.4484560 1.4513572 :EIG00076: 1.4513572 1.4624378 1.4624378 1.5028944 1.5633492 :EIG00081: 1.6046001 1.6794622 1.7254838 1.7284397 1.7284397 :EIG00086: 1.7945103 1.8118067 1.8118067 1.8269351 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181154 0.227159 2.00000000 :BAN00039: 39 0.206384 0.284308 2.00000000 :BAN00040: 40 0.227598 0.285076 2.00000000 :BAN00041: 41 0.262464 0.317010 2.00000000 :BAN00042: 42 0.284565 0.352834 2.00000000 :BAN00043: 43 0.288412 0.387852 2.00000000 :BAN00044: 44 0.291075 0.398665 2.00000000 :BAN00045: 45 0.347576 0.422837 1.91138750 :BAN00046: 46 0.347576 0.422837 1.87349949 :BAN00047: 47 0.377490 0.508934 0.11843547 :BAN00048: 48 0.377689 0.523300 0.09667753 :BAN00049: 49 0.469266 0.615309 0.00000000 :BAN00050: 50 0.469266 0.615309 0.00000000 :BAN00051: 51 0.658912 0.741068 0.00000000 :BAN00052: 52 0.675924 0.760162 0.00000000 :BAN00053: 53 0.716584 0.785603 0.00000000 Energy to separate low and high energystates: -0.11226 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89906 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49453 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.061113 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4421 6.1905 0.0280 2.1278 4.3142 0.0000 1.3102 1.2567 1.1943 2.4293 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4462 0.0732 -0.3786 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1666 0.3790 0.1995 6.1173 0.3305 0.0219 0.2469 :VZZ001: EFG INSIDE SPHERE 1 = 0.978111 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788022 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.590810.0138 0.0104 0.5470 1.0438 0.0000 2.0030 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0839 -0.3476 0.0107 -0.5227 9.9573 -2.1087 0.0003 -2.3621 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1771 1.5801 0.2035 0.0565 0.3123 0.0101 0.3285 :VZZ002: EFG INSIDE SPHERE 2 = -4.389522 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892771 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1837 0.0098 1.9025 3.8054 0.0000 0.0234 0.0320 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5352 5.6114 -1.1425 0.0056 -0.9326 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0961 0.0965 0.0798 0.1781 0.1355 0.0089 0.0649 :VZZ003: EFG INSIDE SPHERE 3 = -0.033004 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346697 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3601 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3414 0.0406 -1.1520 0.0117 -1.2818 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1423 5.3196 0.0073 0.0096 0.1437 0.0019 0.1039 :VZZ004: EFG INSIDE SPHERE 4 = 1.325478 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.923711800 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3529344972 = 26.1829564268 sum_i Sigma_oo(i)*n(i)/2= 81.9760488741 *n/2= 81.9858800256 :EORB -0.681030491108 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385308712 Ry :2S 001: 2S -59.310766383 Ry :2PP001: 2P* -51.012866298 Ry :2P 001: 2P -50.095452885 Ry :3S 001: 3S -5.978990401 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.531 0.000 0.000 -618.531 :1S 002: 1S -860.212001144 Ry :2S 002: 2S -108.345163123 Ry :2PP002: 2P* -96.701613613 Ry :2P 002: 2P -94.014342730 Ry :3S 002: 3S -13.102570455 Ry :3PP002: 3P* -9.191547463 Ry :3P 002: 3P -8.822511061 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.134 0.000 0.000 97.134 :1S 003: 1S -289.310818038 Ry :2S 003: 2S -29.514861049 Ry :2PP003: 2P* -23.843506740 Ry :2P 003: 2P -23.572471087 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777393568 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.974898 0.000000 14883.115369 14889.090267 :RTO002: 2 39.001970 0.000000 34991.539419 35030.541389 :RTO003: 3 61.133683 0.000000 6037.072643 6098.206327 :RTO004: 4 23.386821 0.000000 439.213036 462.599858 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8227244 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0601791 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7871620 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8927706 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466973 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8278124 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0586539 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878338 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928497 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467563 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011201 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006215 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000647 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000509 :DIS : CHARGE DISTANCE ( 0.0011201 for atom 1 spin 1) 0.0004643 :BIG check (qbig,qrms,qtot) 0.373D-03 0.454D-03 0.464D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95733 DISTAN 0.0001730 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0002903 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.433D+01 :INFO : Number of Memory Steps 8 Skipping 342 :INFO : Reduction 8.1978 Expected 0.9967 Next 0.1047 All 9.4330 :INFO : Bounds 0.430D-01 0.200D+00 0.955D+00 0.430D-01 :DIRM : MEMORY 8/8 RESCALE 4.332 RED 8.198 PRED 0.997 NEXT 0.105 :INFO : DMIXM and Projections 0.430D-01 0.105D+00 :DIRP : |BROYD|= 0.323D-04 |PRATT|= 0.119D-03 ANGLE= 105.4 DEGREES :DIRB : |BROYD|= 0.131D-03 |PRATT|= 0.537D-03 ANGLE= 74.9 DEGREES MSEC1 MIXING SCHEME WITH 0.043 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8278055 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0586562 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878353 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928497 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467561 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.911772 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.787 0.000 0.000 174.787 partial forces :FOR003: 3.ATOM 2.957 0.000 0.000 -2.957 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.787 partial forces :FCA003: 3.ATOM 0.000 0.000 -2.957 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.787000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -2.957000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE826:826. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39265E+00 :EFG001: EFG = 0.97920 *10**21 V / m**2 V20 TOT/SRF= 0.84801 -0.02299 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48960 0.00000 0.00000 -0.48960 0.00000 0.00000 0.00000 -0.48960 0.00000 0.00000 -0.48960 0.00000 0.00000 0.00000 0.97920 0.00000 0.00000 0.97920 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17758E+00 :EFG002: EFG = -4.44081 *10**21 V / m**2 V20 TOT/SRF= -3.84585 -0.01417 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22040 0.00000 0.00000 2.22040 0.00000 0.00000 0.00000 2.22040 0.00000 0.00000 2.22040 0.00000 0.00000 0.00000 -4.44081 0.00000 0.00000 -4.44081 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10529E+00 :EFG003: EFG = -0.04515 *10**21 V / m**2 V20 TOT/SRF= -0.03910 -0.01083 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02257 0.00000 0.00000 0.02257 0.00000 0.00000 0.00000 0.02257 0.00000 0.00000 0.02257 0.00000 0.00000 0.00000 -0.04515 0.00000 0.00000 -0.04515 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51432E+00 :EFG004: EFG = 1.30411 *10**21 V / m**2 V20 TOT/SRF= 1.12939 -0.01519 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65206 0.00000 0.00000 -0.65206 0.00000 0.00000 0.00000 -0.65206 0.00000 0.00000 -0.65206 0.00000 0.00000 0.00000 1.30411 0.00000 0.00000 1.30411 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 793.321 0.000 0.000 793.321 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.053 0.000 0.000 -100.053 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153589E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153589E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3895089E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3895089E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312999E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312999E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104898E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104898E-01 :DEN : DENSITY INTEGRALS = -7306.519460 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51831 0.20494 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28704 -0.51831 -0.76873 v5,v5c,v5x -0.51990 0.20494 -0.72484 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14894 0.74863 -0.59969 v5,v5c,v5x 0.14894 0.74863 -0.59969 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4909103 -3.4909103 -3.4845203 -3.4845203 -3.4814963 :EIG00006: -3.4800838 -2.5414600 -2.5387147 -2.1099539 -2.1097902 :EIG00011: -2.1089888 -2.1089883 -2.1086171 -2.1086171 -2.1085388 :EIG00016: -2.1085388 -2.1071477 -2.1071339 -1.3820494 -1.3256634 :EIG00021: -1.1458318 -1.1458318 -1.1418222 -1.1415208 -1.1415208 :EIG00026: -1.1167437 -0.4272601 -0.3423428 -0.0394049 -0.0394049 :EIG00031: -0.0338538 0.0032079 0.0697811 0.0697811 0.1104393 :EIG00036: 0.1568700 0.1957543 0.1957543 0.2383975 0.2828335 :EIG00041: 0.2828335 0.3502678 0.3761964 0.3986632 0.4223546 :EIG00046: 0.4223546 0.4446637 0.4999220 0.6153111 0.6153111 :EIG00051: 0.6699416 0.6775864 0.7193445 0.7197827 0.7793091 :EIG00056: 0.7975769 0.8167374 0.8668292 0.8668292 0.8748212 :EIG00061: 0.8778391 0.8778391 0.9235751 0.9292487 1.0158384 :EIG00066: 1.0246344 1.0246344 1.1679485 1.2417601 1.2549875 :EIG00071: 1.2549875 1.2789072 1.4460970 1.4484573 1.4513584 :EIG00076: 1.4513584 1.4624376 1.4624376 1.5028946 1.5633499 :EIG00081: 1.6045997 1.6794620 1.7254843 1.7284401 1.7284401 :EIG00086: 1.7945085 1.8118072 1.8118072 1.8269358 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181156 0.227161 2.00000000 :BAN00039: 39 0.206387 0.284311 2.00000000 :BAN00040: 40 0.227601 0.285078 2.00000000 :BAN00041: 41 0.262467 0.317015 2.00000000 :BAN00042: 42 0.284569 0.352838 2.00000000 :BAN00043: 43 0.288416 0.387854 2.00000000 :BAN00044: 44 0.291077 0.398670 2.00000000 :BAN00045: 45 0.347580 0.422840 1.91138745 :BAN00046: 46 0.347580 0.422840 1.87349284 :BAN00047: 47 0.377494 0.508937 0.11843449 :BAN00048: 48 0.377693 0.523303 0.09667782 :BAN00049: 49 0.469270 0.615311 0.00000000 :BAN00050: 50 0.469270 0.615311 0.00000000 :BAN00051: 51 0.658912 0.741068 0.00000000 :BAN00052: 52 0.675923 0.760162 0.00000000 :BAN00053: 53 0.716584 0.785603 0.00000000 Energy to separate low and high energystates: -0.11226 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89906 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49453 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.061086 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4421 6.1905 0.0280 2.1278 4.3142 0.0000 1.3102 1.2567 1.1943 2.4293 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4462 0.0732 -0.3786 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1666 0.3790 0.1995 6.1173 0.3305 0.0219 0.2469 :VZZ001: EFG INSIDE SPHERE 1 = 0.977605 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788028 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.590810.0138 0.0104 0.5470 1.0438 0.0000 2.0030 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0839 -0.3476 0.0107 -0.5227 9.9573 -2.1087 0.0003 -2.3621 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1771 1.5801 0.2035 0.0565 0.3123 0.0101 0.3285 :VZZ002: EFG INSIDE SPHERE 2 = -4.389718 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892773 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1837 0.0098 1.9025 3.8054 0.0000 0.0234 0.0320 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5352 5.6114 -1.1425 0.0056 -0.9326 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0961 0.0965 0.0798 0.1781 0.1355 0.0089 0.0649 :VZZ003: EFG INSIDE SPHERE 3 = -0.033014 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346699 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3601 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3414 0.0406 -1.1520 0.0117 -1.2818 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1423 5.3196 0.0073 0.0096 0.1437 0.0019 0.1039 :VZZ004: EFG INSIDE SPHERE 4 = 1.325436 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.923589129 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3529344972 = 26.1829564268 sum_i Sigma_oo(i)*n(i)/2= 81.9760488741 *n/2= 81.9858800256 :EORB -0.681030491108 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385302326 Ry :2S 001: 2S -59.310760305 Ry :2PP001: 2P* -51.012860181 Ry :2P 001: 2P -50.095446773 Ry :3S 001: 3S -5.978985136 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.532 0.000 0.000 -618.532 :1S 002: 1S -860.211999863 Ry :2S 002: 2S -108.345161641 Ry :2PP002: 2P* -96.701612170 Ry :2P 002: 2P -94.014341281 Ry :3S 002: 3S -13.102568688 Ry :3PP002: 3P* -9.191545704 Ry :3P 002: 3P -8.822509300 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.111 0.000 0.000 97.111 :1S 003: 1S -289.310819401 Ry :2S 003: 2S -29.514862392 Ry :2PP003: 2P* -23.843508087 Ry :2P 003: 2P -23.572472434 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777396186 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.974888 0.000000 14883.115323 14889.090212 :RTO002: 2 39.001951 0.000000 34991.539274 35030.541225 :RTO003: 3 61.133690 0.000000 6037.072663 6098.206353 :RTO004: 4 23.386824 0.000000 439.213037 462.599861 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8227573 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0601522 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7871680 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8927729 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466992 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8278055 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0586562 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878353 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928497 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467561 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010956 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006168 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000632 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000497 :DIS : CHARGE DISTANCE ( 0.0010956 for atom 1 spin 1) 0.0004563 :BIG check (qbig,qrms,qtot) 0.365D-03 0.445D-03 0.456D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95735 DISTAN 0.0001726 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0002841 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.427D+01 :INFO : Number of Memory Steps 8 Skipping 343 :INFO : Reduction 0.9882 Expected 0.1047 Next 0.0793 All 0.9798 :INFO : Bounds 0.439D-01 0.200D+00 0.126D+01 0.439D-01 :DIRM : MEMORY 8/8 RESCALE 4.272 RED 0.988 PRED 0.105 NEXT 0.079 :INFO : DMIXM and Projections 0.439D-01 0.793D-01 :DIRP : |BROYD|= 0.285D-03 |PRATT|= 0.119D-03 ANGLE= 58.1 DEGREES :DIRB : |BROYD|= 0.542D-03 |PRATT|= 0.537D-03 ANGLE= 94.1 DEGREES MSEC1 MIXING SCHEME WITH 0.044 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8278621 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0586393 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878150 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928565 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467581 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.911766 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.789 0.000 0.000 174.789 partial forces :FOR003: 3.ATOM 2.942 0.000 0.000 -2.942 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.789 partial forces :FCA003: 3.ATOM 0.000 0.000 -2.942 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.789000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -2.942000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE827:827. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39263E+00 :EFG001: EFG = 0.97923 *10**21 V / m**2 V20 TOT/SRF= 0.84804 -0.02301 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48961 0.00000 0.00000 -0.48961 0.00000 0.00000 0.00000 -0.48961 0.00000 0.00000 -0.48961 0.00000 0.00000 0.00000 0.97923 0.00000 0.00000 0.97923 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17757E+00 :EFG002: EFG = -4.44193 *10**21 V / m**2 V20 TOT/SRF= -3.84683 -0.01418 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22097 0.00000 0.00000 2.22097 0.00000 0.00000 0.00000 2.22097 0.00000 0.00000 2.22097 0.00000 0.00000 0.00000 -4.44193 0.00000 0.00000 -4.44193 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10531E+00 :EFG003: EFG = -0.04527 *10**21 V / m**2 V20 TOT/SRF= -0.03921 -0.01081 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02264 0.00000 0.00000 0.02264 0.00000 0.00000 0.00000 0.02264 0.00000 0.00000 0.02264 0.00000 0.00000 0.00000 -0.04527 0.00000 0.00000 -0.04527 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51434E+00 :EFG004: EFG = 1.30434 *10**21 V / m**2 V20 TOT/SRF= 1.12959 -0.01519 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65217 0.00000 0.00000 -0.65217 0.00000 0.00000 0.00000 -0.65217 0.00000 0.00000 -0.65217 0.00000 0.00000 0.00000 1.30434 0.00000 0.00000 1.30434 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 793.214 0.000 0.000 793.214 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.402 0.000 0.000 -100.402 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153406E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153406E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3895321E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3895321E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312854E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312854E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104884E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104884E-01 :DEN : DENSITY INTEGRALS = -7306.517826 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51834 0.20497 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28707 -0.51834 -0.76873 v5,v5c,v5x -0.51987 0.20497 -0.72484 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14894 0.74863 -0.59969 v5,v5c,v5x 0.14894 0.74863 -0.59969 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4909364 -3.4909364 -3.4845464 -3.4845464 -3.4815329 :EIG00006: -3.4801205 -2.5414441 -2.5386989 -2.1099739 -2.1098102 :EIG00011: -2.1090089 -2.1090084 -2.1086365 -2.1086365 -2.1085582 :EIG00016: -2.1085582 -2.1071669 -2.1071531 -1.3820301 -1.3256434 :EIG00021: -1.1458159 -1.1458159 -1.1418078 -1.1415049 -1.1415049 :EIG00026: -1.1167285 -0.4272761 -0.3423560 -0.0393852 -0.0393852 :EIG00031: -0.0338384 0.0032268 0.0698008 0.0698008 0.1104239 :EIG00036: 0.1568539 0.1957310 0.1957310 0.2383731 0.2828129 :EIG00041: 0.2828129 0.3502400 0.3761748 0.3986393 0.4223304 :EIG00046: 0.4223304 0.4446391 0.4999168 0.6152957 0.6152957 :EIG00051: 0.6699372 0.6775896 0.7193337 0.7197866 0.7793233 :EIG00056: 0.7975866 0.8167508 0.8668362 0.8668362 0.8748253 :EIG00061: 0.8778480 0.8778480 0.9235803 0.9292382 1.0158380 :EIG00066: 1.0246287 1.0246287 1.1679472 1.2417523 1.2549852 :EIG00071: 1.2549852 1.2789156 1.4460836 1.4484462 1.4513493 :EIG00076: 1.4513493 1.4624394 1.4624394 1.5028956 1.5633435 :EIG00081: 1.6046024 1.6794647 1.7254811 1.7284375 1.7284375 :EIG00086: 1.7945255 1.8118032 1.8118032 1.8269290 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181140 0.227148 2.00000000 :BAN00039: 39 0.206365 0.284289 2.00000000 :BAN00040: 40 0.227578 0.285062 2.00000000 :BAN00041: 41 0.262447 0.316989 2.00000000 :BAN00042: 42 0.284544 0.352809 2.00000000 :BAN00043: 43 0.288390 0.387834 2.00000000 :BAN00044: 44 0.291064 0.398647 2.00000000 :BAN00045: 45 0.347552 0.422816 1.91139448 :BAN00046: 46 0.347552 0.422816 1.87351193 :BAN00047: 47 0.377464 0.508920 0.11843055 :BAN00048: 48 0.377663 0.523287 0.09665828 :BAN00049: 49 0.469245 0.615296 0.00000000 :BAN00050: 50 0.469245 0.615296 0.00000000 :BAN00051: 51 0.658918 0.741067 0.00000000 :BAN00052: 52 0.675927 0.760166 0.00000000 :BAN00053: 53 0.716577 0.785606 0.00000000 Energy to separate low and high energystates: -0.11225 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89904 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49451 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.061235 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4421 6.1906 0.0280 2.1278 4.3142 0.0000 1.3102 1.2567 1.1943 2.4295 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4462 0.0732 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1666 0.3790 0.1995 6.1174 0.3305 0.0219 0.2469 :VZZ001: EFG INSIDE SPHERE 1 = 0.973812 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788008 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.590710.0138 0.0104 0.5470 1.0438 0.0000 2.0030 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0839 -0.3476 0.0107 -0.5227 9.9573 -2.1087 0.0003 -2.3621 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1770 1.5800 0.2035 0.0565 0.3123 0.0101 0.3285 :VZZ002: EFG INSIDE SPHERE 2 = -4.389030 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892751 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1837 0.0098 1.9025 3.8054 0.0000 0.0234 0.0320 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5352 5.6114 -1.1425 0.0056 -0.9327 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0961 0.0965 0.0798 0.1781 0.1354 0.0089 0.0649 :VZZ003: EFG INSIDE SPHERE 3 = -0.032935 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346687 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3601 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3414 0.0406 -1.1520 0.0117 -1.2818 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1423 5.3196 0.0073 0.0096 0.1437 0.0019 0.1039 :VZZ004: EFG INSIDE SPHERE 4 = 1.325704 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.924356445 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3529344972 = 26.1829564268 sum_i Sigma_oo(i)*n(i)/2= 81.9760488741 *n/2= 81.9858800256 :EORB -0.681030491108 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385339251 Ry :2S 001: 2S -59.310789233 Ry :2PP001: 2P* -51.012889928 Ry :2P 001: 2P -50.095476445 Ry :3S 001: 3S -5.979014858 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.479 0.000 0.000 -618.479 :1S 002: 1S -860.212013985 Ry :2S 002: 2S -108.345177758 Ry :2PP002: 2P* -96.701627873 Ry :2P 002: 2P -94.014357038 Ry :3S 002: 3S -13.102588666 Ry :3PP002: 3P* -9.191565629 Ry :3P 002: 3P -8.822529260 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.326 0.000 0.000 97.326 :1S 003: 1S -289.310800206 Ry :2S 003: 2S -29.514843247 Ry :2PP003: 2P* -23.843488905 Ry :2P 003: 2P -23.572453257 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777375029 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.974980 0.000000 14883.115601 14889.090581 :RTO002: 2 39.002223 0.000000 34991.540961 35030.543184 :RTO003: 3 61.133603 0.000000 6037.072433 6098.206036 :RTO004: 4 23.386807 0.000000 439.213029 462.599836 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8225672 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0603013 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7871483 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8927511 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466866 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8278621 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0586393 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878150 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928565 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467581 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012228 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006195 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000826 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000571 :DIS : CHARGE DISTANCE ( 0.0012228 for atom 1 spin 1) 0.0004955 :BIG check (qbig,qrms,qtot) 0.408D-03 0.486D-03 0.496D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95718 DISTAN 0.0001683 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0003135 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.424D+01 :INFO : Number of Memory Steps 8 Skipping 344 :INFO : Reduction 1.0414 Expected 0.0793 Next 0.0636 All 1.0976 :INFO : Bounds 0.400D-01 0.200D+00 0.157D+01 0.400D-01 :DIRM : MEMORY 8/8 RESCALE 4.242 RED 1.041 PRED 0.079 NEXT 0.064 :INFO : DMIXM and Projections 0.400D-01 0.636D-01 :DIRP : |BROYD|= 0.576D-04 |PRATT|= 0.105D-03 ANGLE= 82.2 DEGREES :DIRB : |BROYD|= 0.171D-03 |PRATT|= 0.537D-03 ANGLE= 100.4 DEGREES MSEC1 MIXING SCHEME WITH 0.040 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8278747 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0586336 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878139 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928571 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467580 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.911799 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.735 0.000 0.000 174.735 partial forces :FOR003: 3.ATOM 3.076 0.000 0.000 -3.076 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.735 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.076 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.735000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.076000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE828:828. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39263E+00 :EFG001: EFG = 0.97898 *10**21 V / m**2 V20 TOT/SRF= 0.84782 -0.02301 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48949 0.00000 0.00000 -0.48949 0.00000 0.00000 0.00000 -0.48949 0.00000 0.00000 -0.48949 0.00000 0.00000 0.00000 0.97898 0.00000 0.00000 0.97898 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17757E+00 :EFG002: EFG = -4.44297 *10**21 V / m**2 V20 TOT/SRF= -3.84773 -0.01418 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22149 0.00000 0.00000 2.22149 0.00000 0.00000 0.00000 2.22149 0.00000 0.00000 2.22149 0.00000 0.00000 0.00000 -4.44297 0.00000 0.00000 -4.44297 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10531E+00 :EFG003: EFG = -0.04528 *10**21 V / m**2 V20 TOT/SRF= -0.03922 -0.01081 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02264 0.00000 0.00000 0.02264 0.00000 0.00000 0.00000 0.02264 0.00000 0.00000 0.02264 0.00000 0.00000 0.00000 -0.04528 0.00000 0.00000 -0.04528 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51434E+00 :EFG004: EFG = 1.30439 *10**21 V / m**2 V20 TOT/SRF= 1.12964 -0.01519 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65220 0.00000 0.00000 -0.65220 0.00000 0.00000 0.00000 -0.65220 0.00000 0.00000 -0.65220 0.00000 0.00000 0.00000 1.30439 0.00000 0.00000 1.30439 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 793.233 0.000 0.000 793.233 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.460 0.000 0.000 -100.460 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153336E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153336E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3895340E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3895340E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312825E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312825E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104882E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104882E-01 :DEN : DENSITY INTEGRALS = -7306.517700 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51835 0.20497 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28708 -0.51835 -0.76873 v5,v5c,v5x -0.51987 0.20497 -0.72484 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14894 0.74863 -0.59969 v5,v5c,v5x 0.14894 0.74863 -0.59969 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4909417 -3.4909417 -3.4845518 -3.4845518 -3.4815402 :EIG00006: -3.4801278 -2.5414412 -2.5386960 -2.1099757 -2.1098120 :EIG00011: -2.1090107 -2.1090102 -2.1086380 -2.1086380 -2.1085596 :EIG00016: -2.1085596 -2.1071683 -2.1071545 -1.3820260 -1.3256390 :EIG00021: -1.1458128 -1.1458128 -1.1418052 -1.1415018 -1.1415018 :EIG00026: -1.1167257 -0.4272792 -0.3423580 -0.0393809 -0.0393809 :EIG00031: -0.0338349 0.0032310 0.0698051 0.0698051 0.1104210 :EIG00036: 0.1568505 0.1957260 0.1957260 0.2383675 0.2828086 :EIG00041: 0.2828086 0.3502341 0.3761706 0.3986342 0.4223252 :EIG00046: 0.4223252 0.4446337 0.4999163 0.6152930 0.6152930 :EIG00051: 0.6699364 0.6775905 0.7193314 0.7197875 0.7793264 :EIG00056: 0.7975887 0.8167537 0.8668374 0.8668374 0.8748265 :EIG00061: 0.8778497 0.8778497 0.9235817 0.9292358 1.0158377 :EIG00066: 1.0246277 1.0246277 1.1679471 1.2417514 1.2549851 :EIG00071: 1.2549851 1.2789178 1.4460808 1.4484438 1.4513472 :EIG00076: 1.4513472 1.4624401 1.4624401 1.5028959 1.5633421 :EIG00081: 1.6046030 1.6794654 1.7254802 1.7284370 1.7284370 :EIG00086: 1.7945294 1.8118027 1.8118027 1.8269274 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181136 0.227145 2.00000000 :BAN00039: 39 0.206361 0.284284 2.00000000 :BAN00040: 40 0.227573 0.285059 2.00000000 :BAN00041: 41 0.262443 0.316983 2.00000000 :BAN00042: 42 0.284538 0.352803 2.00000000 :BAN00043: 43 0.288384 0.387830 2.00000000 :BAN00044: 44 0.291062 0.398641 2.00000000 :BAN00045: 45 0.347547 0.422811 1.91139691 :BAN00046: 46 0.347547 0.422811 1.87351840 :BAN00047: 47 0.377458 0.508917 0.11843022 :BAN00048: 48 0.377657 0.523284 0.09665446 :BAN00049: 49 0.469239 0.615293 0.00000000 :BAN00050: 50 0.469239 0.615293 0.00000000 :BAN00051: 51 0.658920 0.741066 0.00000000 :BAN00052: 52 0.675928 0.760166 0.00000000 :BAN00053: 53 0.716575 0.785607 0.00000000 Energy to separate low and high energystates: -0.11224 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89903 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49450 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.061270 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4421 6.1906 0.0280 2.1278 4.3142 0.0000 1.3102 1.2567 1.1943 2.4295 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4462 0.0732 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1666 0.3790 0.1995 6.1175 0.3305 0.0219 0.2469 :VZZ001: EFG INSIDE SPHERE 1 = 0.973083 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788000 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.590710.0138 0.0104 0.5470 1.0438 0.0000 2.0030 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0839 -0.3476 0.0107 -0.5227 9.9573 -2.1087 0.0003 -2.3621 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1770 1.5800 0.2035 0.0565 0.3122 0.0101 0.3285 :VZZ002: EFG INSIDE SPHERE 2 = -4.388792 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892747 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1837 0.0098 1.9025 3.8054 0.0000 0.0234 0.0320 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5352 5.6114 -1.1425 0.0056 -0.9327 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0961 0.0965 0.0798 0.1781 0.1354 0.0089 0.0649 :VZZ003: EFG INSIDE SPHERE 3 = -0.032904 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346684 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3601 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3414 0.0406 -1.1520 0.0117 -1.2818 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1423 5.3196 0.0074 0.0096 0.1437 0.0019 0.1039 :VZZ004: EFG INSIDE SPHERE 4 = 1.325759 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.924463983 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3529344972 = 26.1829564268 sum_i Sigma_oo(i)*n(i)/2= 81.9760488741 *n/2= 81.9858800256 :EORB -0.681030491108 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385342799 Ry :2S 001: 2S -59.310792299 Ry :2PP001: 2P* -51.012892977 Ry :2P 001: 2P -50.095479497 Ry :3S 001: 3S -5.979020802 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.491 0.000 0.000 -618.491 :1S 002: 1S -860.212013449 Ry :2S 002: 2S -108.345177930 Ry :2PP002: 2P* -96.701627912 Ry :2P 002: 2P -94.014357095 Ry :3S 002: 3S -13.102590220 Ry :3PP002: 3P* -9.191567186 Ry :3P 002: 3P -8.822530837 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.360 0.000 0.000 97.360 :1S 003: 1S -289.310796892 Ry :2S 003: 2S -29.514839883 Ry :2PP003: 2P* -23.843485542 Ry :2P 003: 2P -23.572449894 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777370678 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.975010 0.000000 14883.115602 14889.090612 :RTO002: 2 39.002248 0.000000 34991.541301 35030.543549 :RTO003: 3 61.133588 0.000000 6037.072385 6098.205973 :RTO004: 4 23.386805 0.000000 439.213028 462.599833 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8225268 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0603365 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7871401 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8927469 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466841 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8278747 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0586336 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878139 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928571 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467580 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012523 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006261 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000861 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000583 :DIS : CHARGE DISTANCE ( 0.0012523 for atom 1 spin 1) 0.0005057 :BIG check (qbig,qrms,qtot) 0.417D-03 0.496D-03 0.506D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95714 DISTAN 0.0001697 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0003204 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.422D+01 :INFO : Number of Memory Steps 8 Skipping 345 :INFO : Reduction 1.0150 Expected 0.0636 Next 0.0335 All 1.0213 :INFO : Bounds 0.392D-01 0.200D+00 0.299D+01 0.392D-01 :DIRM : MEMORY 8/8 RESCALE 4.215 RED 1.015 PRED 0.064 NEXT 0.033 :INFO : DMIXM and Projections 0.392D-01 0.335D-01 :DIRP : |BROYD|= 0.209D-03 |PRATT|= 0.103D-03 ANGLE= 106.1 DEGREES :DIRB : |BROYD|= 0.842D-03 |PRATT|= 0.536D-03 ANGLE= 102.6 DEGREES MSEC1 MIXING SCHEME WITH 0.039 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8279133 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0586077 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878252 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928548 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467557 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.911807 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.742 0.000 0.000 174.742 partial forces :FOR003: 3.ATOM 3.100 0.000 0.000 -3.100 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.742 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.100 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.742000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.100000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE829:829. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39261E+00 :EFG001: EFG = 0.97742 *10**21 V / m**2 V20 TOT/SRF= 0.84647 -0.02302 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48871 0.00000 0.00000 -0.48871 0.00000 0.00000 0.00000 -0.48871 0.00000 0.00000 -0.48871 0.00000 0.00000 0.00000 0.97742 0.00000 0.00000 0.97742 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17757E+00 :EFG002: EFG = -4.44947 *10**21 V / m**2 V20 TOT/SRF= -3.85336 -0.01420 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22474 0.00000 0.00000 2.22474 0.00000 0.00000 0.00000 2.22474 0.00000 0.00000 2.22474 0.00000 0.00000 0.00000 -4.44947 0.00000 0.00000 -4.44947 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10532E+00 :EFG003: EFG = -0.04523 *10**21 V / m**2 V20 TOT/SRF= -0.03917 -0.01079 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02261 0.00000 0.00000 0.02261 0.00000 0.00000 0.00000 0.02261 0.00000 0.00000 0.02261 0.00000 0.00000 0.00000 -0.04523 0.00000 0.00000 -0.04523 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51435E+00 :EFG004: EFG = 1.30460 *10**21 V / m**2 V20 TOT/SRF= 1.12982 -0.01519 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65230 0.00000 0.00000 -0.65230 0.00000 0.00000 0.00000 -0.65230 0.00000 0.00000 -0.65230 0.00000 0.00000 0.00000 1.30460 0.00000 0.00000 1.30460 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 793.422 0.000 0.000 793.422 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.537 0.000 0.000 -100.537 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4152974E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4152974E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3895279E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3895279E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312746E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312746E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104881E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104881E-01 :DEN : DENSITY INTEGRALS = -7306.518301 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51838 0.20499 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28711 -0.51838 -0.76873 v5,v5c,v5x -0.51985 0.20499 -0.72484 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14894 0.74863 -0.59970 v5,v5c,v5x 0.14894 0.74863 -0.59970 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4909561 -3.4909561 -3.4845661 -3.4845661 -3.4815603 :EIG00006: -3.4801479 -2.5414351 -2.5386900 -2.1099693 -2.1098056 :EIG00011: -2.1090043 -2.1090038 -2.1086296 -2.1086296 -2.1085512 :EIG00016: -2.1085512 -2.1071593 -2.1071455 -1.3820145 -1.3256269 :EIG00021: -1.1458059 -1.1458059 -1.1418005 -1.1414949 -1.1414949 :EIG00026: -1.1167204 -0.4272856 -0.3423594 -0.0393689 -0.0393689 :EIG00031: -0.0338246 0.0032430 0.0698171 0.0698171 0.1104147 :EIG00036: 0.1568410 0.1957123 0.1957123 0.2383499 0.2827976 :EIG00041: 0.2827976 0.3502172 0.3761602 0.3986202 0.4223105 :EIG00046: 0.4223105 0.4446183 0.4999174 0.6152884 0.6152884 :EIG00051: 0.6699347 0.6775933 0.7193251 0.7197907 0.7793347 :EIG00056: 0.7975937 0.8167614 0.8668391 0.8668391 0.8748313 :EIG00061: 0.8778533 0.8778533 0.9235866 0.9292274 1.0158360 :EIG00066: 1.0246259 1.0246259 1.1679472 1.2417520 1.2549860 :EIG00071: 1.2549860 1.2789258 1.4460734 1.4484373 1.4513404 :EIG00076: 1.4513404 1.4624435 1.4624435 1.5028969 1.5633378 :EIG00081: 1.6046042 1.6794681 1.7254767 1.7284355 1.7284355 :EIG00086: 1.7945402 1.8118030 1.8118030 1.8269221 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181126 0.227140 2.00000000 :BAN00039: 39 0.206348 0.284272 2.00000000 :BAN00040: 40 0.227560 0.285054 2.00000000 :BAN00041: 41 0.262433 0.316966 2.00000000 :BAN00042: 42 0.284521 0.352786 2.00000000 :BAN00043: 43 0.288367 0.387821 2.00000000 :BAN00044: 44 0.291056 0.398627 2.00000000 :BAN00045: 45 0.347531 0.422796 1.91140196 :BAN00046: 46 0.347531 0.422796 1.87353686 :BAN00047: 47 0.377440 0.508911 0.11842288 :BAN00048: 48 0.377639 0.523278 0.09663829 :BAN00049: 49 0.469225 0.615288 0.00000000 :BAN00050: 50 0.469225 0.615288 0.00000000 :BAN00051: 51 0.658925 0.741065 0.00000000 :BAN00052: 52 0.675931 0.760167 0.00000000 :BAN00053: 53 0.716570 0.785609 0.00000000 Energy to separate low and high energystates: -0.11223 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89902 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49449 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.061389 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4421 6.1907 0.0280 2.1278 4.3143 0.0000 1.3102 1.2567 1.1943 2.4296 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4463 0.0732 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1666 0.3790 0.1994 6.1176 0.3305 0.0219 0.2469 :VZZ001: EFG INSIDE SPHERE 1 = 0.970852 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.787956 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.590710.0138 0.0104 0.5470 1.0437 0.0000 2.0030 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0839 -0.3476 0.0107 -0.5227 9.9573 -2.1087 0.0003 -2.3620 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1770 1.5800 0.2035 0.0565 0.3122 0.0101 0.3285 :VZZ002: EFG INSIDE SPHERE 2 = -4.387758 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892737 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1837 0.0098 1.9025 3.8054 0.0000 0.0234 0.0320 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1425 0.0056 -0.9327 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0961 0.0965 0.0798 0.1781 0.1354 0.0089 0.0649 :VZZ003: EFG INSIDE SPHERE 3 = -0.032767 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346678 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3601 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2818 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1423 5.3196 0.0074 0.0096 0.1437 0.0019 0.1039 :VZZ004: EFG INSIDE SPHERE 4 = 1.325889 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.924528169 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3529344972 = 26.1829564268 sum_i Sigma_oo(i)*n(i)/2= 81.9760488741 *n/2= 81.9858800256 :EORB -0.681030491108 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385334929 Ry :2S 001: 2S -59.310788120 Ry :2PP001: 2P* -51.012887955 Ry :2P 001: 2P -50.095474552 Ry :3S 001: 3S -5.979036406 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.607 0.000 0.000 -618.607 :1S 002: 1S -860.211995658 Ry :2S 002: 2S -108.345163416 Ry :2PP002: 2P* -96.701612825 Ry :2P 002: 2P -94.014342085 Ry :3S 002: 3S -13.102581937 Ry :3PP002: 3P* -9.191558967 Ry :3P 002: 3P -8.822522735 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.396 0.000 0.000 97.396 :1S 003: 1S -289.310792014 Ry :2S 003: 2S -29.514834417 Ry :2PP003: 2P* -23.843480138 Ry :2P 003: 2P -23.572444487 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777359023 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.975151 0.000000 14883.115375 14889.090526 :RTO002: 2 39.002154 0.000000 34991.542281 35030.544435 :RTO003: 3 61.133570 0.000000 6037.072242 6098.205812 :RTO004: 4 23.386803 0.000000 439.213024 462.599827 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8224102 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0604556 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7870959 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8927366 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466778 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8279133 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0586077 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878252 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928548 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467557 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013515 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006747 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000927 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000595 :DIS : CHARGE DISTANCE ( 0.0013515 for atom 1 spin 1) 0.0005446 :BIG check (qbig,qrms,qtot) 0.451D-03 0.535D-03 0.545D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95703 DISTAN 0.0001831 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0003440 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.419D+01 :INFO : Number of Memory Steps 8 Skipping 346 :INFO : Reduction 1.0764 Expected 0.0335 Next 0.0292 All 1.0738 :INFO : Bounds 0.365D-01 0.200D+00 0.343D+01 0.365D-01 :DIRM : MEMORY 8/8 RESCALE 4.188 RED 1.076 PRED 0.033 NEXT 0.029 :INFO : DMIXM and Projections 0.365D-01 0.292D-01 :DIRP : |BROYD|= 0.116D-04 |PRATT|= 0.103D-03 ANGLE= 103.3 DEGREES :DIRB : |BROYD|= 0.409D-04 |PRATT|= 0.536D-03 ANGLE= 119.9 DEGREES MSEC1 MIXING SCHEME WITH 0.036 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8279141 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0586066 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878264 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928545 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467555 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.911834 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.815 0.000 0.000 174.815 partial forces :FOR003: 3.ATOM 3.141 0.000 0.000 -3.141 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.815 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.141 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.815000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.141000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE830:830. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39261E+00 :EFG001: EFG = 0.97759 *10**21 V / m**2 V20 TOT/SRF= 0.84662 -0.02302 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48879 0.00000 0.00000 -0.48879 0.00000 0.00000 0.00000 -0.48879 0.00000 0.00000 -0.48879 0.00000 0.00000 0.00000 0.97759 0.00000 0.00000 0.97759 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17757E+00 :EFG002: EFG = -4.44971 *10**21 V / m**2 V20 TOT/SRF= -3.85356 -0.01420 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22485 0.00000 0.00000 2.22485 0.00000 0.00000 0.00000 2.22485 0.00000 0.00000 2.22485 0.00000 0.00000 0.00000 -4.44971 0.00000 0.00000 -4.44971 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10532E+00 :EFG003: EFG = -0.04522 *10**21 V / m**2 V20 TOT/SRF= -0.03916 -0.01079 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02261 0.00000 0.00000 0.02261 0.00000 0.00000 0.00000 0.02261 0.00000 0.00000 0.02261 0.00000 0.00000 0.00000 -0.04522 0.00000 0.00000 -0.04522 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51435E+00 :EFG004: EFG = 1.30462 *10**21 V / m**2 V20 TOT/SRF= 1.12983 -0.01519 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65231 0.00000 0.00000 -0.65231 0.00000 0.00000 0.00000 -0.65231 0.00000 0.00000 -0.65231 0.00000 0.00000 0.00000 1.30462 0.00000 0.00000 1.30462 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 793.398 0.000 0.000 793.398 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.525 0.000 0.000 -100.525 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4152948E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4152948E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3895289E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3895289E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312741E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312741E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104882E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104882E-01 :DEN : DENSITY INTEGRALS = -7306.518291 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51838 0.20499 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28711 -0.51838 -0.76873 v5,v5c,v5x -0.51985 0.20499 -0.72484 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14894 0.74863 -0.59970 v5,v5c,v5x 0.14894 0.74863 -0.59970 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4909567 -3.4909567 -3.4845667 -3.4845667 -3.4815620 :EIG00006: -3.4801496 -2.5414357 -2.5386905 -2.1099683 -2.1098046 :EIG00011: -2.1090033 -2.1090028 -2.1086285 -2.1086285 -2.1085502 :EIG00016: -2.1085502 -2.1071582 -2.1071444 -1.3820148 -1.3256272 :EIG00021: -1.1458064 -1.1458064 -1.1418011 -1.1414954 -1.1414954 :EIG00026: -1.1167210 -0.4272851 -0.3423588 -0.0393692 -0.0393692 :EIG00031: -0.0338248 0.0032427 0.0698168 0.0698168 0.1104146 :EIG00036: 0.1568410 0.1957119 0.1957119 0.2383495 0.2827975 :EIG00041: 0.2827975 0.3502162 0.3761595 0.3986199 0.4223099 :EIG00046: 0.4223099 0.4446179 0.4999175 0.6152883 0.6152883 :EIG00051: 0.6699349 0.6775931 0.7193251 0.7197907 0.7793343 :EIG00056: 0.7975934 0.8167611 0.8668388 0.8668388 0.8748311 :EIG00061: 0.8778530 0.8778530 0.9235864 0.9292271 1.0158359 :EIG00066: 1.0246260 1.0246260 1.1679471 1.2417522 1.2549861 :EIG00071: 1.2549861 1.2789256 1.4460735 1.4484376 1.4513402 :EIG00076: 1.4513402 1.4624435 1.4624435 1.5028968 1.5633377 :EIG00081: 1.6046041 1.6794680 1.7254766 1.7284355 1.7284355 :EIG00086: 1.7945398 1.8118031 1.8118031 1.8269221 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181126 0.227140 2.00000000 :BAN00039: 39 0.206348 0.284271 2.00000000 :BAN00040: 40 0.227560 0.285054 2.00000000 :BAN00041: 41 0.262433 0.316965 2.00000000 :BAN00042: 42 0.284521 0.352785 2.00000000 :BAN00043: 43 0.288367 0.387820 2.00000000 :BAN00044: 44 0.291056 0.398627 2.00000000 :BAN00045: 45 0.347530 0.422796 1.91140252 :BAN00046: 46 0.347530 0.422796 1.87353757 :BAN00047: 47 0.377439 0.508911 0.11842294 :BAN00048: 48 0.377638 0.523278 0.09663697 :BAN00049: 49 0.469224 0.615288 0.00000000 :BAN00050: 50 0.469224 0.615288 0.00000000 :BAN00051: 51 0.658925 0.741064 0.00000000 :BAN00052: 52 0.675931 0.760167 0.00000000 :BAN00053: 53 0.716570 0.785609 0.00000000 Energy to separate low and high energystates: -0.11223 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89902 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49449 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.061397 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4421 6.1908 0.0280 2.1278 4.3143 0.0000 1.3102 1.2567 1.1943 2.4296 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4463 0.0732 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1666 0.3790 0.1994 6.1176 0.3305 0.0219 0.2469 :VZZ001: EFG INSIDE SPHERE 1 = 0.970489 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.787951 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.590710.0138 0.0104 0.5470 1.0437 0.0000 2.0030 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0839 -0.3476 0.0107 -0.5227 9.9573 -2.1087 0.0003 -2.3620 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1770 1.5800 0.2035 0.0565 0.3122 0.0101 0.3285 :VZZ002: EFG INSIDE SPHERE 2 = -4.387718 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892737 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1837 0.0098 1.9025 3.8054 0.0000 0.0234 0.0320 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1425 0.0056 -0.9327 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0961 0.0965 0.0798 0.1781 0.1354 0.0089 0.0649 :VZZ003: EFG INSIDE SPHERE 3 = -0.032762 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346678 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3601 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2818 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1423 5.3196 0.0074 0.0096 0.1437 0.0019 0.1039 :VZZ004: EFG INSIDE SPHERE 4 = 1.325887 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.924537232 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3529344972 = 26.1829564268 sum_i Sigma_oo(i)*n(i)/2= 81.9760488741 *n/2= 81.9858800256 :EORB -0.681030491108 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385335908 Ry :2S 001: 2S -59.310789101 Ry :2PP001: 2P* -51.012888933 Ry :2P 001: 2P -50.095475531 Ry :3S 001: 3S -5.979037406 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.593 0.000 0.000 -618.593 :1S 002: 1S -860.211994648 Ry :2S 002: 2S -108.345162453 Ry :2PP002: 2P* -96.701611859 Ry :2P 002: 2P -94.014341119 Ry :3S 002: 3S -13.102580878 Ry :3PP002: 3P* -9.191557908 Ry :3P 002: 3P -8.822521675 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.388 0.000 0.000 97.388 :1S 003: 1S -289.310792996 Ry :2S 003: 2S -29.514835224 Ry :2PP003: 2P* -23.843480966 Ry :2P 003: 2P -23.572445313 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777358790 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.975155 0.000000 14883.115387 14889.090542 :RTO002: 2 39.002133 0.000000 34991.542355 35030.544488 :RTO003: 3 61.133573 0.000000 6037.072235 6098.205808 :RTO004: 4 23.386801 0.000000 439.213023 462.599824 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8224026 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0604638 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7870918 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8927366 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466775 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8279141 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0586066 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878264 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928545 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467555 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013591 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006796 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000926 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000598 :DIS : CHARGE DISTANCE ( 0.0013591 for atom 1 spin 1) 0.0005478 :BIG check (qbig,qrms,qtot) 0.453D-03 0.539D-03 0.548D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95702 DISTAN 0.0001839 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0003462 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.416D+01 :INFO : Number of Memory Steps 8 Skipping 347 :INFO : Reduction 1.0055 Expected 0.0292 Next 0.0235 All 1.0065 :INFO : Bounds 0.363D-01 0.200D+00 0.425D+01 0.363D-01 :DIRM : MEMORY 8/8 RESCALE 4.162 RED 1.005 PRED 0.029 NEXT 0.024 :INFO : DMIXM and Projections 0.363D-01 0.235D-01 :DIRP : |BROYD|= 0.812D-04 |PRATT|= 0.102D-03 ANGLE= 112.1 DEGREES :DIRB : |BROYD|= 0.313D-03 |PRATT|= 0.536D-03 ANGLE= 120.6 DEGREES MSEC1 MIXING SCHEME WITH 0.036 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8279199 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0585971 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878371 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928516 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467543 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.911836 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.805 0.000 0.000 174.805 partial forces :FOR003: 3.ATOM 3.137 0.000 0.000 -3.137 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.805 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.137 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.805000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.137000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE831:831. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39261E+00 :EFG001: EFG = 0.97871 *10**21 V / m**2 V20 TOT/SRF= 0.84758 -0.02303 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48935 0.00000 0.00000 -0.48935 0.00000 0.00000 0.00000 -0.48935 0.00000 0.00000 -0.48935 0.00000 0.00000 0.00000 0.97871 0.00000 0.00000 0.97871 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17758E+00 :EFG002: EFG = -4.45171 *10**21 V / m**2 V20 TOT/SRF= -3.85529 -0.01420 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22585 0.00000 0.00000 2.22585 0.00000 0.00000 0.00000 2.22585 0.00000 0.00000 2.22585 0.00000 0.00000 0.00000 -4.45171 0.00000 0.00000 -4.45171 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10531E+00 :EFG003: EFG = -0.04513 *10**21 V / m**2 V20 TOT/SRF= -0.03909 -0.01078 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02257 0.00000 0.00000 0.02257 0.00000 0.00000 0.00000 0.02257 0.00000 0.00000 0.02257 0.00000 0.00000 0.00000 -0.04513 0.00000 0.00000 -0.04513 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51435E+00 :EFG004: EFG = 1.30471 *10**21 V / m**2 V20 TOT/SRF= 1.12992 -0.01520 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65236 0.00000 0.00000 -0.65236 0.00000 0.00000 0.00000 -0.65236 0.00000 0.00000 -0.65236 0.00000 0.00000 0.00000 1.30471 0.00000 0.00000 1.30471 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 793.264 0.000 0.000 793.264 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.426 0.000 0.000 -100.426 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4152755E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4152755E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3895338E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3895338E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312709E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312709E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104890E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104890E-01 :DEN : DENSITY INTEGRALS = -7306.518248 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51839 0.20498 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28712 -0.51839 -0.76873 v5,v5c,v5x -0.51985 0.20498 -0.72484 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14894 0.74863 -0.59970 v5,v5c,v5x 0.14894 0.74863 -0.59970 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4909622 -3.4909622 -3.4845723 -3.4845723 -3.4815754 :EIG00006: -3.4801630 -2.5414393 -2.5386942 -2.1099600 -2.1097963 :EIG00011: -2.1089950 -2.1089945 -2.1086199 -2.1086199 -2.1085416 :EIG00016: -2.1085416 -2.1071496 -2.1071358 -1.3820163 -1.3256285 :EIG00021: -1.1458096 -1.1458096 -1.1418048 -1.1414987 -1.1414987 :EIG00026: -1.1167246 -0.4272817 -0.3423543 -0.0393708 -0.0393708 :EIG00031: -0.0338256 0.0032417 0.0698155 0.0698155 0.1104138 :EIG00036: 0.1568400 0.1957085 0.1957085 0.2383455 0.2827966 :EIG00041: 0.2827966 0.3502080 0.3761535 0.3986161 0.4223049 :EIG00046: 0.4223049 0.4446133 0.4999182 0.6152873 0.6152873 :EIG00051: 0.6699358 0.6775914 0.7193243 0.7197908 0.7793322 :EIG00056: 0.7975913 0.8167590 0.8668365 0.8668365 0.8748305 :EIG00061: 0.8778510 0.8778510 0.9235852 0.9292243 1.0158345 :EIG00066: 1.0246264 1.0246264 1.1679465 1.2417536 1.2549864 :EIG00071: 1.2549864 1.2789246 1.4460742 1.4484393 1.4513387 :EIG00076: 1.4513387 1.4624437 1.4624437 1.5028962 1.5633370 :EIG00081: 1.6046030 1.6794675 1.7254760 1.7284353 1.7284353 :EIG00086: 1.7945373 1.8118040 1.8118040 1.8269214 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181127 0.227142 2.00000000 :BAN00039: 39 0.206345 0.284266 2.00000000 :BAN00040: 40 0.227557 0.285052 2.00000000 :BAN00041: 41 0.262432 0.316960 2.00000000 :BAN00042: 42 0.284515 0.352776 2.00000000 :BAN00043: 43 0.288360 0.387815 2.00000000 :BAN00044: 44 0.291058 0.398623 2.00000000 :BAN00045: 45 0.347523 0.422791 1.91140626 :BAN00046: 46 0.347523 0.422791 1.87354411 :BAN00047: 47 0.377430 0.508909 0.11842283 :BAN00048: 48 0.377629 0.523277 0.09662680 :BAN00049: 49 0.469218 0.615287 0.00000000 :BAN00050: 50 0.469218 0.615287 0.00000000 :BAN00051: 51 0.658925 0.741062 0.00000000 :BAN00052: 52 0.675929 0.760166 0.00000000 :BAN00053: 53 0.716571 0.785607 0.00000000 Energy to separate low and high energystates: -0.11223 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89901 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49449 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.061465 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4421 6.1908 0.0280 2.1278 4.3143 0.0000 1.3103 1.2567 1.1943 2.4296 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4463 0.0732 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1666 0.3790 0.1994 6.1177 0.3305 0.0219 0.2469 :VZZ001: EFG INSIDE SPHERE 1 = 0.967976 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.787918 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.590710.0138 0.0104 0.5469 1.0437 0.0000 2.0030 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0839 -0.3476 0.0107 -0.5227 9.9573 -2.1087 0.0003 -2.3620 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1770 1.5800 0.2035 0.0565 0.3122 0.0101 0.3285 :VZZ002: EFG INSIDE SPHERE 2 = -4.387412 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892736 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1837 0.0098 1.9025 3.8054 0.0000 0.0234 0.0320 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5352 5.6114 -1.1425 0.0056 -0.9327 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0961 0.0965 0.0798 0.1781 0.1354 0.0089 0.0649 :VZZ003: EFG INSIDE SPHERE 3 = -0.032703 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346676 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3601 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2818 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1423 5.3196 0.0074 0.0096 0.1437 0.0019 0.1039 :VZZ004: EFG INSIDE SPHERE 4 = 1.325875 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.924602982 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3529344972 = 26.1829564268 sum_i Sigma_oo(i)*n(i)/2= 81.9760488741 *n/2= 81.9858800256 :EORB -0.681030491108 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385342736 Ry :2S 001: 2S -59.310796669 Ry :2PP001: 2P* -51.012896387 Ry :2P 001: 2P -50.095482994 Ry :3S 001: 3S -5.979045809 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.519 0.000 0.000 -618.519 :1S 002: 1S -860.211986386 Ry :2S 002: 2S -108.345154550 Ry :2PP002: 2P* -96.701603929 Ry :2P 002: 2P -94.014333193 Ry :3S 002: 3S -13.102572286 Ry :3PP002: 3P* -9.191549324 Ry :3P 002: 3P -8.822513081 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.326 0.000 0.000 97.326 :1S 003: 1S -289.310799743 Ry :2S 003: 2S -29.514840770 Ry :2PP003: 2P* -23.843486650 Ry :2P 003: 2P -23.572450989 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777356704 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.975192 0.000000 14883.115446 14889.090638 :RTO002: 2 39.001971 0.000000 34991.542826 35030.544797 :RTO003: 3 61.133593 0.000000 6037.072193 6098.205786 :RTO004: 4 23.386790 0.000000 439.213016 462.599807 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8223388 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0605316 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7870586 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8927359 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466756 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8279199 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0585971 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878371 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928516 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467543 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014218 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007204 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000922 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000625 :DIS : CHARGE DISTANCE ( 0.0014218 for atom 1 spin 1) 0.0005742 :BIG check (qbig,qrms,qtot) 0.474D-03 0.565D-03 0.574D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95698 DISTAN 0.0001911 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0003644 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.414D+01 :INFO : Number of Memory Steps 8 Skipping 348 :INFO : Reduction 1.0458 Expected 0.0235 Next 0.0229 All 1.0519 :INFO : Bounds 0.345D-01 0.200D+00 0.437D+01 0.345D-01 :DIRM : MEMORY 8/8 RESCALE 4.136 RED 1.046 PRED 0.024 NEXT 0.023 :INFO : DMIXM and Projections 0.345D-01 0.229D-01 :DIRP : |BROYD|= 0.755D-05 |PRATT|= 0.100D-03 ANGLE= 128.0 DEGREES :DIRB : |BROYD|= 0.148D-04 |PRATT|= 0.536D-03 ANGLE= 84.7 DEGREES MSEC1 MIXING SCHEME WITH 0.034 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8279199 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0585965 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878376 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928517 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467542 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.911851 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.745 0.000 0.000 174.745 partial forces :FOR003: 3.ATOM 3.100 0.000 0.000 -3.100 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.745 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.100 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.745000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.100000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE832:832. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39260E+00 :EFG001: EFG = 0.97869 *10**21 V / m**2 V20 TOT/SRF= 0.84757 -0.02303 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48935 0.00000 0.00000 -0.48935 0.00000 0.00000 0.00000 -0.48935 0.00000 0.00000 -0.48935 0.00000 0.00000 0.00000 0.97869 0.00000 0.00000 0.97869 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17758E+00 :EFG002: EFG = -4.45174 *10**21 V / m**2 V20 TOT/SRF= -3.85532 -0.01420 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22587 0.00000 0.00000 2.22587 0.00000 0.00000 0.00000 2.22587 0.00000 0.00000 2.22587 0.00000 0.00000 0.00000 -4.45174 0.00000 0.00000 -4.45174 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10531E+00 :EFG003: EFG = -0.04513 *10**21 V / m**2 V20 TOT/SRF= -0.03908 -0.01078 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02256 0.00000 0.00000 0.02256 0.00000 0.00000 0.00000 0.02256 0.00000 0.00000 0.02256 0.00000 0.00000 0.00000 -0.04513 0.00000 0.00000 -0.04513 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51435E+00 :EFG004: EFG = 1.30471 *10**21 V / m**2 V20 TOT/SRF= 1.12991 -0.01520 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65235 0.00000 0.00000 -0.65235 0.00000 0.00000 0.00000 -0.65235 0.00000 0.00000 -0.65235 0.00000 0.00000 0.00000 1.30471 0.00000 0.00000 1.30471 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 793.297 0.000 0.000 793.297 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.429 0.000 0.000 -100.429 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4152748E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4152748E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3895326E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3895326E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312712E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312712E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104890E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104890E-01 :DEN : DENSITY INTEGRALS = -7306.518263 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51839 0.20498 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28712 -0.51839 -0.76873 v5,v5c,v5x -0.51985 0.20498 -0.72484 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14894 0.74863 -0.59970 v5,v5c,v5x 0.14894 0.74863 -0.59970 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4909629 -3.4909629 -3.4845730 -3.4845730 -3.4815759 :EIG00006: -3.4801636 -2.5414387 -2.5386936 -2.1099599 -2.1097963 :EIG00011: -2.1089950 -2.1089945 -2.1086199 -2.1086199 -2.1085415 :EIG00016: -2.1085415 -2.1071495 -2.1071357 -1.3820157 -1.3256278 :EIG00021: -1.1458090 -1.1458090 -1.1418043 -1.1414981 -1.1414981 :EIG00026: -1.1167240 -0.4272822 -0.3423546 -0.0393701 -0.0393701 :EIG00031: -0.0338250 0.0032423 0.0698161 0.0698161 0.1104135 :EIG00036: 0.1568395 0.1957079 0.1957079 0.2383446 0.2827960 :EIG00041: 0.2827960 0.3502073 0.3761531 0.3986153 0.4223043 :EIG00046: 0.4223043 0.4446125 0.4999182 0.6152871 0.6152871 :EIG00051: 0.6699357 0.6775917 0.7193240 0.7197910 0.7793328 :EIG00056: 0.7975918 0.8167596 0.8668368 0.8668368 0.8748309 :EIG00061: 0.8778514 0.8778514 0.9235855 0.9292240 1.0158345 :EIG00066: 1.0246263 1.0246263 1.1679465 1.2417536 1.2549865 :EIG00071: 1.2549865 1.2789251 1.4460738 1.4484390 1.4513384 :EIG00076: 1.4513384 1.4624439 1.4624439 1.5028963 1.5633367 :EIG00081: 1.6046031 1.6794677 1.7254758 1.7284353 1.7284353 :EIG00086: 1.7945379 1.8118040 1.8118040 1.8269212 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181126 0.227141 2.00000000 :BAN00039: 39 0.206345 0.284266 2.00000000 :BAN00040: 40 0.227557 0.285052 2.00000000 :BAN00041: 41 0.262432 0.316959 2.00000000 :BAN00042: 42 0.284515 0.352775 2.00000000 :BAN00043: 43 0.288359 0.387814 2.00000000 :BAN00044: 44 0.291057 0.398623 2.00000000 :BAN00045: 45 0.347522 0.422790 1.91140624 :BAN00046: 46 0.347522 0.422790 1.87354480 :BAN00047: 47 0.377429 0.508908 0.11842251 :BAN00048: 48 0.377628 0.523276 0.09662645 :BAN00049: 49 0.469217 0.615287 0.00000000 :BAN00050: 50 0.469217 0.615287 0.00000000 :BAN00051: 51 0.658925 0.741062 0.00000000 :BAN00052: 52 0.675930 0.760166 0.00000000 :BAN00053: 53 0.716571 0.785607 0.00000000 Energy to separate low and high energystates: -0.11223 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89901 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49448 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.061470 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4421 6.1908 0.0280 2.1278 4.3143 0.0000 1.3103 1.2567 1.1943 2.4296 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4463 0.0732 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1666 0.3790 0.1994 6.1177 0.3305 0.0219 0.2469 :VZZ001: EFG INSIDE SPHERE 1 = 0.967989 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.787917 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.590710.0138 0.0104 0.5469 1.0437 0.0000 2.0030 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0839 -0.3476 0.0107 -0.5227 9.9573 -2.1087 0.0003 -2.3620 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1770 1.5800 0.2035 0.0565 0.3122 0.0101 0.3285 :VZZ002: EFG INSIDE SPHERE 2 = -4.387376 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892735 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1837 0.0098 1.9025 3.8054 0.0000 0.0234 0.0320 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1425 0.0056 -0.9327 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0961 0.0965 0.0798 0.1781 0.1354 0.0089 0.0649 :VZZ003: EFG INSIDE SPHERE 3 = -0.032699 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346675 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3601 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2818 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1423 5.3196 0.0074 0.0096 0.1437 0.0019 0.1039 :VZZ004: EFG INSIDE SPHERE 4 = 1.325882 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.924605428 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3529344972 = 26.1829564268 sum_i Sigma_oo(i)*n(i)/2= 81.9760488741 *n/2= 81.9858800256 :EORB -0.681030491108 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385342494 Ry :2S 001: 2S -59.310796764 Ry :2PP001: 2P* -51.012896435 Ry :2P 001: 2P -50.095483047 Ry :3S 001: 3S -5.979046431 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.537 0.000 0.000 -618.537 :1S 002: 1S -860.211986265 Ry :2S 002: 2S -108.345154441 Ry :2PP002: 2P* -96.701603819 Ry :2P 002: 2P -94.014333083 Ry :3S 002: 3S -13.102572236 Ry :3PP002: 3P* -9.191549276 Ry :3P 002: 3P -8.822513036 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.328 0.000 0.000 97.328 :1S 003: 1S -289.310798960 Ry :2S 003: 2S -29.514840067 Ry :2PP003: 2P* -23.843485938 Ry :2P 003: 2P -23.572450278 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777356306 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.975198 0.000000 14883.115429 14889.090627 :RTO002: 2 39.001972 0.000000 34991.542781 35030.544753 :RTO003: 3 61.133590 0.000000 6037.072197 6098.205788 :RTO004: 4 23.386791 0.000000 439.213017 462.599807 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8223339 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0605360 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7870576 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8927352 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466753 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8279199 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0585965 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878376 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928517 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467542 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014250 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007217 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000927 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000625 :DIS : CHARGE DISTANCE ( 0.0014250 for atom 1 spin 1) 0.0005755 :BIG check (qbig,qrms,qtot) 0.475D-03 0.566D-03 0.575D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95698 DISTAN 0.0001917 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0003649 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.411D+01 :INFO : Number of Memory Steps 8 Skipping 349 :INFO : Reduction 1.0023 Expected 0.0229 Next 0.0192 All 1.0016 :INFO : Bounds 0.344D-01 0.200D+00 0.522D+01 0.344D-01 :DIRM : MEMORY 8/8 RESCALE 4.111 RED 1.002 PRED 0.023 NEXT 0.019 :INFO : DMIXM and Projections 0.344D-01 0.192D-01 :DIRP : |BROYD|= 0.307D-03 |PRATT|= 0.100D-03 ANGLE= 38.2 DEGREES :DIRB : |BROYD|= 0.118D-02 |PRATT|= 0.536D-03 ANGLE= 63.3 DEGREES MSEC1 MIXING SCHEME WITH 0.034 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8278808 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0586546 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877892 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928569 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467589 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.911852 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.760 0.000 0.000 174.760 partial forces :FOR003: 3.ATOM 3.101 0.000 0.000 -3.101 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.760 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.101 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.760000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.101000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE833:833. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39265E+00 :EFG001: EFG = 0.97608 *10**21 V / m**2 V20 TOT/SRF= 0.84531 -0.02300 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48804 0.00000 0.00000 -0.48804 0.00000 0.00000 0.00000 -0.48804 0.00000 0.00000 -0.48804 0.00000 0.00000 0.00000 0.97608 0.00000 0.00000 0.97608 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17757E+00 :EFG002: EFG = -4.44264 *10**21 V / m**2 V20 TOT/SRF= -3.84744 -0.01419 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.22132 0.00000 0.00000 2.22132 0.00000 0.00000 0.00000 2.22132 0.00000 0.00000 2.22132 0.00000 0.00000 0.00000 -4.44264 0.00000 0.00000 -4.44264 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10530E+00 :EFG003: EFG = -0.04565 *10**21 V / m**2 V20 TOT/SRF= -0.03953 -0.01082 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02282 0.00000 0.00000 0.02282 0.00000 0.00000 0.00000 0.02282 0.00000 0.00000 0.02282 0.00000 0.00000 0.00000 -0.04565 0.00000 0.00000 -0.04565 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51433E+00 :EFG004: EFG = 1.30453 *10**21 V / m**2 V20 TOT/SRF= 1.12976 -0.01519 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65227 0.00000 0.00000 -0.65227 0.00000 0.00000 0.00000 -0.65227 0.00000 0.00000 -0.65227 0.00000 0.00000 0.00000 1.30453 0.00000 0.00000 1.30453 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 792.705 0.000 0.000 792.705 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.549 0.000 0.000 -100.549 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153694E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153694E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3895533E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3895533E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312751E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312751E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104865E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104865E-01 :DEN : DENSITY INTEGRALS = -7306.518065 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51832 0.20496 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28706 -0.51832 -0.76874 v5,v5c,v5x -0.51987 0.20496 -0.72484 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14894 0.74863 -0.59969 v5,v5c,v5x 0.14894 0.74863 -0.59969 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4909169 -3.4909169 -3.4845269 -3.4845269 -3.4815062 :EIG00006: -3.4800938 -2.5414507 -2.5387055 -2.1099837 -2.1098201 :EIG00011: -2.1090188 -2.1090183 -2.1086457 -2.1086457 -2.1085673 :EIG00016: -2.1085673 -2.1071759 -2.1071621 -1.3820373 -1.3256505 :EIG00021: -1.1458227 -1.1458227 -1.1418137 -1.1415118 -1.1415118 :EIG00026: -1.1167344 -0.4272730 -0.3423575 -0.0393922 -0.0393922 :EIG00031: -0.0338443 0.0032194 0.0697939 0.0697939 0.1104295 :EIG00036: 0.1568643 0.1957445 0.1957445 0.2383910 0.2828227 :EIG00041: 0.2828227 0.3502606 0.3761885 0.3986583 0.4223455 :EIG00046: 0.4223455 0.4446574 0.4999157 0.6153001 0.6153001 :EIG00051: 0.6699374 0.6775882 0.7193413 0.7197833 0.7793160 :EIG00056: 0.7975817 0.8167435 0.8668335 0.8668335 0.8748198 :EIG00061: 0.8778433 0.8778433 0.9235780 0.9292458 1.0158384 :EIG00066: 1.0246283 1.0246283 1.1679490 1.2417515 1.2549844 :EIG00071: 1.2549844 1.2789090 1.4460875 1.4484475 1.4513545 :EIG00076: 1.4513545 1.4624363 1.4624363 1.5028951 1.5633489 :EIG00081: 1.6046028 1.6794635 1.7254843 1.7284374 1.7284374 :EIG00086: 1.7945197 1.8118025 1.8118025 1.8269323 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181147 0.227151 2.00000000 :BAN00039: 39 0.206377 0.284302 2.00000000 :BAN00040: 40 0.227591 0.285068 2.00000000 :BAN00041: 41 0.262457 0.317008 2.00000000 :BAN00042: 42 0.284562 0.352830 2.00000000 :BAN00043: 43 0.288409 0.387846 2.00000000 :BAN00044: 44 0.291068 0.398665 2.00000000 :BAN00045: 45 0.347572 0.422831 1.91139281 :BAN00046: 46 0.347572 0.422831 1.87349598 :BAN00047: 47 0.377486 0.508928 0.11843544 :BAN00048: 48 0.377685 0.523294 0.09667577 :BAN00049: 49 0.469263 0.615300 0.00000000 :BAN00050: 50 0.469263 0.615300 0.00000000 :BAN00051: 51 0.658914 0.741068 0.00000000 :BAN00052: 52 0.675925 0.760164 0.00000000 :BAN00053: 53 0.716580 0.785605 0.00000000 Energy to separate low and high energystates: -0.11225 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89905 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49453 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.061074 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4421 6.1905 0.0280 2.1278 4.3142 0.0000 1.3102 1.2567 1.1943 2.4293 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4462 0.0732 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1666 0.3790 0.1995 6.1173 0.3305 0.0219 0.2469 :VZZ001: EFG INSIDE SPHERE 1 = 0.976361 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788067 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.590810.0138 0.0104 0.5470 1.0438 0.0000 2.0030 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0839 -0.3476 0.0107 -0.5227 9.9573 -2.1087 0.0003 -2.3621 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1771 1.5801 0.2035 0.0565 0.3123 0.0101 0.3285 :VZZ002: EFG INSIDE SPHERE 2 = -4.389798 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892764 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1837 0.0098 1.9025 3.8054 0.0000 0.0234 0.0320 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5352 5.6114 -1.1425 0.0056 -0.9327 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0961 0.0965 0.0798 0.1781 0.1355 0.0089 0.0649 :VZZ003: EFG INSIDE SPHERE 3 = -0.033028 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346692 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3601 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3414 0.0406 -1.1520 0.0117 -1.2818 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1423 5.3196 0.0073 0.0096 0.1437 0.0019 0.1039 :VZZ004: EFG INSIDE SPHERE 4 = 1.325586 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.924181952 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3529344972 = 26.1829564268 sum_i Sigma_oo(i)*n(i)/2= 81.9760488741 *n/2= 81.9858800256 :EORB -0.681030491108 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385325071 Ry :2S 001: 2S -59.310767145 Ry :2PP001: 2P* -51.012868690 Ry :2P 001: 2P -50.095455132 Ry :3S 001: 3S -5.978992791 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.214 0.000 0.000 -618.214 :1S 002: 1S -860.212016857 Ry :2S 002: 2S -108.345182417 Ry :2PP002: 2P* -96.701632126 Ry :2P 002: 2P -94.014361344 Ry :3S 002: 3S -13.102598381 Ry :3PP002: 3P* -9.191575313 Ry :3P 002: 3P -8.822539008 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.424 0.000 0.000 97.424 :1S 003: 1S -289.310806678 Ry :2S 003: 2S -29.514849172 Ry :2PP003: 2P* -23.843494876 Ry :2P 003: 2P -23.572459226 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777382117 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.974863 0.000000 14883.115776 14889.090639 :RTO002: 2 39.002410 0.000000 34991.542153 35030.544563 :RTO003: 3 61.133637 0.000000 6037.072270 6098.205908 :RTO004: 4 23.386817 0.000000 439.213024 462.599841 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8227350 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0601404 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7872071 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8927639 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466921 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8278808 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0586546 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877892 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928569 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467589 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010933 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005420 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000728 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000533 :DIS : CHARGE DISTANCE ( 0.0010933 for atom 1 spin 1) 0.0004403 :BIG check (qbig,qrms,qtot) 0.364D-03 0.433D-03 0.440D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95709 DISTAN 0.0001483 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0002815 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.457D+01 :INFO : Number of Memory Steps 8 Skipping 350 :INFO : Reduction 0.7725 Expected 0.0192 Next 0.0865 All 0.7714 :INFO : Bounds 0.446D-01 0.200D+00 0.116D+01 0.446D-01 :DIRM : MEMORY 8/8 RESCALE 4.566 RED 0.772 PRED 0.019 NEXT 0.086 :INFO : DMIXM and Projections 0.446D-01 0.865D-01 :DIRP : |BROYD|= 0.112D-02 |PRATT|= 0.111D-03 ANGLE= 41.9 DEGREES :DIRB : |BROYD|= 0.408D-02 |PRATT|= 0.538D-03 ANGLE= 62.4 DEGREES MSEC1 MIXING SCHEME WITH 0.045 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8277410 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0588424 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7876399 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928747 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467726 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.911762 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.491 0.000 0.000 174.491 partial forces :FOR003: 3.ATOM 3.125 0.000 0.000 -3.125 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.491 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.125 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.491000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.125000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE834:834. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39279E+00 :EFG001: EFG = 0.96872 *10**21 V / m**2 V20 TOT/SRF= 0.83894 -0.02289 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48436 0.00000 0.00000 -0.48436 0.00000 0.00000 0.00000 -0.48436 0.00000 0.00000 -0.48436 0.00000 0.00000 0.00000 0.96872 0.00000 0.00000 0.96872 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17754E+00 :EFG002: EFG = -4.41035 *10**21 V / m**2 V20 TOT/SRF= -3.81948 -0.01413 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20518 0.00000 0.00000 2.20518 0.00000 0.00000 0.00000 2.20518 0.00000 0.00000 2.20518 0.00000 0.00000 0.00000 -4.41035 0.00000 0.00000 -4.41035 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10525E+00 :EFG003: EFG = -0.04722 *10**21 V / m**2 V20 TOT/SRF= -0.04090 -0.01093 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02361 0.00000 0.00000 0.02361 0.00000 0.00000 0.00000 0.02361 0.00000 0.00000 0.02361 0.00000 0.00000 0.00000 -0.04722 0.00000 0.00000 -0.04722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51425E+00 :EFG004: EFG = 1.30393 *10**21 V / m**2 V20 TOT/SRF= 1.12924 -0.01516 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65197 0.00000 0.00000 -0.65197 0.00000 0.00000 0.00000 -0.65197 0.00000 0.00000 -0.65197 0.00000 0.00000 0.00000 1.30393 0.00000 0.00000 1.30393 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 791.055 0.000 0.000 791.055 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.846 0.000 0.000 -100.846 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4156632E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4156632E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3896174E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3896174E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312906E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312906E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104789E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104789E-01 :DEN : DENSITY INTEGRALS = -7306.518265 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51812 0.20489 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28687 -0.51812 -0.76875 v5,v5c,v5x -0.51995 0.20489 -0.72484 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14894 0.74862 -0.59968 v5,v5c,v5x 0.14894 0.74862 -0.59968 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4907591 -3.4907591 -3.4843689 -3.4843689 -3.4812756 :EIG00006: -3.4798630 -2.5414877 -2.5387423 -2.1100545 -2.1098908 :EIG00011: -2.1090897 -2.1090892 -2.1087236 -2.1087236 -2.1086453 :EIG00016: -2.1086453 -2.1072561 -2.1072423 -1.3821096 -1.3257270 :EIG00021: -1.1458655 -1.1458655 -1.1418426 -1.1415544 -1.1415544 :EIG00026: -1.1167671 -0.4272428 -0.3423656 -0.0394663 -0.0394663 :EIG00031: -0.0339088 0.0031428 0.0697189 0.0697189 0.1104828 :EIG00036: 0.1569473 0.1958656 0.1958656 0.2385473 0.2829114 :EIG00041: 0.2829114 0.3504367 0.3763066 0.3988045 0.4224826 :EIG00046: 0.4224826 0.4448114 0.4999093 0.6153463 0.6153463 :EIG00051: 0.6699434 0.6775787 0.7194003 0.7197594 0.7792632 :EIG00056: 0.7975504 0.8166929 0.8668240 0.8668240 0.8747855 :EIG00061: 0.8778185 0.8778185 0.9235532 0.9293175 1.0158518 :EIG00066: 1.0246364 1.0246364 1.1679580 1.2417464 1.2549785 :EIG00071: 1.2549785 1.2788578 1.4461347 1.4484762 1.4514075 :EIG00076: 1.4514075 1.4624127 1.4624127 1.5028927 1.5633883 :EIG00081: 1.6046013 1.6794509 1.7255120 1.7284451 1.7284451 :EIG00086: 1.7944604 1.8117991 1.8117991 1.8269689 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181214 0.227186 2.00000000 :BAN00039: 39 0.206484 0.284423 2.00000000 :BAN00040: 40 0.227708 0.285113 2.00000000 :BAN00041: 41 0.262543 0.317171 2.00000000 :BAN00042: 42 0.284718 0.353012 2.00000000 :BAN00043: 43 0.288574 0.387950 2.00000000 :BAN00044: 44 0.291104 0.398812 2.00000000 :BAN00045: 45 0.347739 0.422968 1.91135353 :BAN00046: 46 0.347739 0.422968 1.87333244 :BAN00047: 47 0.377675 0.508997 0.11847726 :BAN00048: 48 0.377874 0.523353 0.09683678 :BAN00049: 49 0.469416 0.615346 0.00000000 :BAN00050: 50 0.469416 0.615346 0.00000000 :BAN00051: 51 0.658879 0.741088 0.00000000 :BAN00052: 52 0.675913 0.760158 0.00000000 :BAN00053: 53 0.716611 0.785598 0.00000000 Energy to separate low and high energystates: -0.11232 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89919 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49466 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059763 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3933 6.4420 6.1892 0.0280 2.1278 4.3142 0.0000 1.3099 1.2567 1.1943 2.4284 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4461 0.0731 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3030 0.1667 0.3790 0.1996 6.1161 0.3307 0.0219 0.2470 :VZZ001: EFG INSIDE SPHERE 1 = 1.002367 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788556 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591210.0138 0.0104 0.5472 1.0441 0.0000 2.0030 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0840 -0.3476 0.0107 -0.5230 9.9573 -2.1088 0.0003 -2.3624 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1771 1.5806 0.2036 0.0565 0.3125 0.0101 0.3286 :VZZ002: EFG INSIDE SPHERE 2 = -4.397915 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892857 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0235 0.0320 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5352 5.6114 -1.1426 0.0056 -0.9326 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0961 0.0965 0.0798 0.1782 0.1356 0.0089 0.0649 :VZZ003: EFG INSIDE SPHERE 3 = -0.034084 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346751 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3414 0.0406 -1.1520 0.0117 -1.2818 0.0048 -1.3079 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1424 5.3196 0.0073 0.0096 0.1438 0.0019 0.1040 :VZZ004: EFG INSIDE SPHERE 4 = 1.324561 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.922532848 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3529344972 = 26.1829564268 sum_i Sigma_oo(i)*n(i)/2= 81.9760488741 *n/2= 81.9858800256 :EORB -0.681030491108 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385252792 Ry :2S 001: 2S -59.310657345 Ry :2PP001: 2P* -51.012764656 Ry :2P 001: 2P -50.095350576 Ry :3S 001: 3S -5.978811036 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 617.323 0.000 0.000 -617.323 :1S 002: 1S -860.212109008 Ry :2S 002: 2S -108.345266036 Ry :2PP002: 2P* -96.701716828 Ry :2P 002: 2P -94.014445901 Ry :3S 002: 3S -13.102676896 Ry :3PP002: 3P* -9.191653531 Ry :3P 002: 3P -8.822617052 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.676 0.000 0.000 97.676 :1S 003: 1S -289.310829479 Ry :2S 003: 2S -29.514876819 Ry :2PP003: 2P* -23.843521947 Ry :2P 003: 2P -23.572486333 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777472218 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.973799 0.000000 14883.116699 14889.090498 :RTO002: 2 39.003779 0.000000 34991.539642 35030.543421 :RTO003: 3 61.133783 0.000000 6037.072559 6098.206342 :RTO004: 4 23.386919 0.000000 439.213054 462.599973 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8240732 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0588297 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7876963 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928573 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467511 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8277410 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0588424 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7876399 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928747 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467726 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000366 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000495 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000304 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000170 :DIS : CHARGE DISTANCE ( 0.0000495 for atom 2 spin 1) 0.0000334 :BIG check (qbig,qrms,qtot) 0.165D-04 0.250D-04 0.334D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95746 DISTAN 0.0000281 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0000203 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.424D+01 :INFO : Number of Memory Steps 8 Skipping 351 :INFO : Reduction 0.1432 Expected 0.0865 Next 0.9936 All 0.0795 :INFO : Bounds 0.892D-01 0.200D+00 0.101D+00 0.892D-01 :DIRM : MEMORY 8/8 RESCALE 4.240 RED 0.143 PRED 0.086 NEXT 0.994 :INFO : DMIXM and Projections 0.892D-01 0.994D+00 :DIRP : |BROYD|= 0.442D-04 |PRATT|= 0.392D-04 ANGLE= 9.9 DEGREES :DIRB : |BROYD|= 0.956D-04 |PRATT|= 0.853D-04 ANGLE= 14.4 DEGREES MSEC1 MIXING SCHEME WITH 0.089 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8277418 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0588411 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7876437 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928736 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467707 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.911462 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 173.732 0.000 0.000 173.732 partial forces :FOR003: 3.ATOM 3.170 0.000 0.000 -3.170 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 173.732 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.170 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 173.732000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.170000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE835:835. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39279E+00 :EFG001: EFG = 0.96782 *10**21 V / m**2 V20 TOT/SRF= 0.83816 -0.02290 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48391 0.00000 0.00000 -0.48391 0.00000 0.00000 0.00000 -0.48391 0.00000 0.00000 -0.48391 0.00000 0.00000 0.00000 0.96782 0.00000 0.00000 0.96782 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17755E+00 :EFG002: EFG = -4.40982 *10**21 V / m**2 V20 TOT/SRF= -3.81901 -0.01413 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20491 0.00000 0.00000 2.20491 0.00000 0.00000 0.00000 2.20491 0.00000 0.00000 2.20491 0.00000 0.00000 0.00000 -4.40982 0.00000 0.00000 -4.40982 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10525E+00 :EFG003: EFG = -0.04728 *10**21 V / m**2 V20 TOT/SRF= -0.04094 -0.01093 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02364 0.00000 0.00000 0.02364 0.00000 0.00000 0.00000 0.02364 0.00000 0.00000 0.02364 0.00000 0.00000 0.00000 -0.04728 0.00000 0.00000 -0.04728 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51425E+00 :EFG004: EFG = 1.30402 *10**21 V / m**2 V20 TOT/SRF= 1.12932 -0.01517 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65201 0.00000 0.00000 -0.65201 0.00000 0.00000 0.00000 -0.65201 0.00000 0.00000 -0.65201 0.00000 0.00000 0.00000 1.30402 0.00000 0.00000 1.30402 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 791.073 0.000 0.000 791.073 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.737 0.000 0.000 -100.737 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4156664E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4156664E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3896267E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3896267E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312875E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312875E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104787E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104787E-01 :DEN : DENSITY INTEGRALS = -7306.518608 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51811 0.20489 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28687 -0.51811 -0.76875 v5,v5c,v5x -0.51995 0.20489 -0.72484 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14894 0.74862 -0.59968 v5,v5c,v5x 0.14894 0.74862 -0.59968 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4907568 -3.4907568 -3.4843667 -3.4843667 -3.4812718 :EIG00006: -3.4798592 -2.5414914 -2.5387459 -2.1100472 -2.1098835 :EIG00011: -2.1090824 -2.1090820 -2.1087165 -2.1087165 -2.1086381 :EIG00016: -2.1086381 -2.1072489 -2.1072351 -1.3821160 -1.3257338 :EIG00021: -1.1458691 -1.1458691 -1.1418461 -1.1415579 -1.1415579 :EIG00026: -1.1167710 -0.4272392 -0.3423619 -0.0394727 -0.0394727 :EIG00031: -0.0339140 0.0031367 0.0697122 0.0697122 0.1104852 :EIG00036: 0.1569490 0.1958689 0.1958689 0.2385496 0.2829149 :EIG00041: 0.2829149 0.3504403 0.3763094 0.3988066 0.4224856 :EIG00046: 0.4224856 0.4448136 0.4999100 0.6153491 0.6153491 :EIG00051: 0.6699444 0.6775782 0.7194019 0.7197591 0.7792601 :EIG00056: 0.7975483 0.8166901 0.8668220 0.8668220 0.8747844 :EIG00061: 0.8778164 0.8778164 0.9235512 0.9293188 1.0158519 :EIG00066: 1.0246373 1.0246373 1.1679578 1.2417481 1.2549787 :EIG00071: 1.2549787 1.2788552 1.4461374 1.4484790 1.4514086 :EIG00076: 1.4514086 1.4624119 1.4624119 1.5028928 1.5633893 :EIG00081: 1.6046001 1.6794510 1.7255129 1.7284456 1.7284456 :EIG00086: 1.7944559 1.8117998 1.8117998 1.8269707 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181218 0.227189 2.00000000 :BAN00039: 39 0.206487 0.284426 2.00000000 :BAN00040: 40 0.227711 0.285115 2.00000000 :BAN00041: 41 0.262546 0.317174 2.00000000 :BAN00042: 42 0.284721 0.353016 2.00000000 :BAN00043: 43 0.288577 0.387953 2.00000000 :BAN00044: 44 0.291106 0.398814 2.00000000 :BAN00045: 45 0.347742 0.422971 1.91135536 :BAN00046: 46 0.347742 0.422971 1.87333647 :BAN00047: 47 0.377678 0.508999 0.11848117 :BAN00048: 48 0.377877 0.523356 0.09684104 :BAN00049: 49 0.469419 0.615349 0.00000000 :BAN00050: 50 0.469419 0.615349 0.00000000 :BAN00051: 51 0.658879 0.741088 0.00000000 :BAN00052: 52 0.675912 0.760158 0.00000000 :BAN00053: 53 0.716613 0.785597 0.00000000 Energy to separate low and high energystates: -0.11233 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89919 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49470 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059348 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3933 6.4421 6.1888 0.0280 2.1280 4.3142 0.0000 1.3093 1.2541 1.1954 2.4298 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4460 0.0731 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3030 0.1666 0.3790 0.1998 6.1156 0.3308 0.0219 0.2472 :VZZ001: EFG INSIDE SPHERE 1 = 0.944039 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788751 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1710 1.591410.0138 0.0103 0.5472 1.0442 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0840 -0.3476 0.0107 -0.5230 9.9573 -2.1087 0.0003 -2.3624 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1774 1.5807 0.2037 0.0565 0.3126 0.0101 0.3287 :VZZ002: EFG INSIDE SPHERE 2 = -4.397240 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892952 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0359 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5352 5.6114 -1.1426 0.0056 -0.9326 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0961 0.0965 0.0798 0.1782 0.1359 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.030478 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346778 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3414 0.0406 -1.1520 0.0117 -1.2818 0.0048 -1.3079 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1425 5.3196 0.0073 0.0096 0.1441 0.0019 0.1042 :VZZ004: EFG INSIDE SPHERE 4 = 1.324846 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.920715837 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3014633925 = 26.1761450499 sum_i Sigma_oo(i)*n(i)/2= 81.9333398806 *n/2= 81.927372411 :EORB -0.679996143128 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385250663 Ry :2S 001: 2S -59.310654124 Ry :2PP001: 2P* -51.012761549 Ry :2P 001: 2P -50.095347458 Ry :3S 001: 3S -5.978808266 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 617.347 0.000 0.000 -617.347 :1S 002: 1S -860.212099237 Ry :2S 002: 2S -108.345256853 Ry :2PP002: 2P* -96.701707534 Ry :2P 002: 2P -94.014436621 Ry :3S 002: 3S -13.102669441 Ry :3PP002: 3P* -9.191646116 Ry :3P 002: 3P -8.822609680 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.604 0.000 0.000 97.604 :1S 003: 1S -289.310834750 Ry :2S 003: 2S -29.514881461 Ry :2PP003: 2P* -23.843526662 Ry :2P 003: 2P -23.572491044 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777480679 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.973694 0.000000 14883.116739 14889.090433 :RTO002: 2 39.006395 0.000000 34991.539945 35030.546340 :RTO003: 3 61.133932 0.000000 6037.072521 6098.206453 :RTO004: 4 23.386955 0.000000 439.213054 462.600009 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8242719 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0584141 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878915 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929515 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467779 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8277418 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0588411 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7876437 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928736 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467707 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005817 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002124 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000681 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000061 :DIS : CHARGE DISTANCE ( 0.0005817 for atom 1 spin 1) 0.0002171 :BIG check (qbig,qrms,qtot) 0.194D-03 0.220D-03 0.217D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95744 DISTAN 0.0001535 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0002215 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.421D+01 :INFO : Number of Memory Steps 8 Skipping 352 :INFO : Reduction 8.6383 Expected 0.9936 Next 0.0970 All 10.0369 :INFO : Bounds 0.446D-01 0.200D+00 0.103D+01 0.446D-01 :DIRM : MEMORY 8/8 RESCALE 4.208 RED 8.638 PRED 0.994 NEXT 0.097 :INFO : DMIXM and Projections 0.446D-01 0.970D-01 :DIRP : |BROYD|= 0.229D-04 |PRATT|= 0.106D-03 ANGLE= 98.4 DEGREES :DIRB : |BROYD|= 0.123D-03 |PRATT|= 0.428D-03 ANGLE= 137.1 DEGREES MSEC1 MIXING SCHEME WITH 0.045 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8277438 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0588411 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7876421 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928734 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467714 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.908708 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 173.726 0.000 0.000 173.726 partial forces :FOR003: 3.ATOM 3.133 0.000 0.000 -3.133 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 173.726 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.133 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 173.726000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.133000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE836:836. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39279E+00 :EFG001: EFG = 0.96825 *10**21 V / m**2 V20 TOT/SRF= 0.83853 -0.02290 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48413 0.00000 0.00000 -0.48413 0.00000 0.00000 0.00000 -0.48413 0.00000 0.00000 -0.48413 0.00000 0.00000 0.00000 0.96825 0.00000 0.00000 0.96825 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17755E+00 :EFG002: EFG = -4.41076 *10**21 V / m**2 V20 TOT/SRF= -3.81983 -0.01413 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20538 0.00000 0.00000 2.20538 0.00000 0.00000 0.00000 2.20538 0.00000 0.00000 2.20538 0.00000 0.00000 0.00000 -4.41076 0.00000 0.00000 -4.41076 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10525E+00 :EFG003: EFG = -0.04726 *10**21 V / m**2 V20 TOT/SRF= -0.04093 -0.01093 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02363 0.00000 0.00000 0.02363 0.00000 0.00000 0.00000 0.02363 0.00000 0.00000 0.02363 0.00000 0.00000 0.00000 -0.04726 0.00000 0.00000 -0.04726 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51425E+00 :EFG004: EFG = 1.30401 *10**21 V / m**2 V20 TOT/SRF= 1.12930 -0.01517 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65200 0.00000 0.00000 -0.65200 0.00000 0.00000 0.00000 -0.65200 0.00000 0.00000 -0.65200 0.00000 0.00000 0.00000 1.30401 0.00000 0.00000 1.30401 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 791.000 0.000 0.000 791.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.783 0.000 0.000 -100.783 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4156637E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4156637E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3896237E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3896237E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312879E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312879E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104788E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104788E-01 :DEN : DENSITY INTEGRALS = -7306.518470 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51811 0.20489 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28687 -0.51811 -0.76875 v5,v5c,v5x -0.51995 0.20489 -0.72484 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14894 0.74862 -0.59968 v5,v5c,v5x 0.14894 0.74862 -0.59968 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4907572 -3.4907572 -3.4843671 -3.4843671 -3.4812739 :EIG00006: -3.4798613 -2.5414910 -2.5387455 -2.1100498 -2.1098861 :EIG00011: -2.1090851 -2.1090846 -2.1087189 -2.1087189 -2.1086406 :EIG00016: -2.1086406 -2.1072513 -2.1072375 -1.3821137 -1.3257313 :EIG00021: -1.1458686 -1.1458686 -1.1418458 -1.1415575 -1.1415575 :EIG00026: -1.1167704 -0.4272399 -0.3423629 -0.0394704 -0.0394704 :EIG00031: -0.0339120 0.0031389 0.0697147 0.0697147 0.1104845 :EIG00036: 0.1569490 0.1958679 0.1958679 0.2385493 0.2829139 :EIG00041: 0.2829139 0.3504387 0.3763081 0.3988066 0.4224845 :EIG00046: 0.4224845 0.4448133 0.4999098 0.6153480 0.6153480 :EIG00051: 0.6699442 0.6775779 0.7194017 0.7197589 0.7792605 :EIG00056: 0.7975484 0.8166904 0.8668223 0.8668223 0.8747844 :EIG00061: 0.8778165 0.8778165 0.9235519 0.9293183 1.0158515 :EIG00066: 1.0246370 1.0246370 1.1679580 1.2417476 1.2549787 :EIG00071: 1.2549787 1.2788558 1.4461365 1.4484780 1.4514083 :EIG00076: 1.4514083 1.4624121 1.4624121 1.5028925 1.5633891 :EIG00081: 1.6046006 1.6794507 1.7255126 1.7284453 1.7284453 :EIG00086: 1.7944572 1.8117996 1.8117996 1.8269699 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181217 0.227188 2.00000000 :BAN00039: 39 0.206486 0.284425 2.00000000 :BAN00040: 40 0.227710 0.285114 2.00000000 :BAN00041: 41 0.262545 0.317173 2.00000000 :BAN00042: 42 0.284720 0.353014 2.00000000 :BAN00043: 43 0.288576 0.387951 2.00000000 :BAN00044: 44 0.291106 0.398814 2.00000000 :BAN00045: 45 0.347741 0.422970 1.91135344 :BAN00046: 46 0.347741 0.422970 1.87333194 :BAN00047: 47 0.377677 0.508998 0.11847757 :BAN00048: 48 0.377876 0.523355 0.09683706 :BAN00049: 49 0.469418 0.615348 0.00000000 :BAN00050: 50 0.469418 0.615348 0.00000000 :BAN00051: 51 0.658879 0.741088 0.00000000 :BAN00052: 52 0.675912 0.760158 0.00000000 :BAN00053: 53 0.716612 0.785597 0.00000000 Energy to separate low and high energystates: -0.11233 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89919 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49470 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059350 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3933 6.4421 6.1888 0.0280 2.1280 4.3142 0.0000 1.3093 1.2541 1.1954 2.4298 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4460 0.0731 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3030 0.1666 0.3790 0.1998 6.1156 0.3308 0.0219 0.2472 :VZZ001: EFG INSIDE SPHERE 1 = 0.943514 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788753 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1710 1.591410.0138 0.0103 0.5472 1.0442 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0840 -0.3476 0.0107 -0.5230 9.9573 -2.1088 0.0003 -2.3624 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1774 1.5807 0.2037 0.0565 0.3126 0.0101 0.3287 :VZZ002: EFG INSIDE SPHERE 2 = -4.397172 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892952 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0359 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5352 5.6114 -1.1426 0.0056 -0.9326 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0961 0.0965 0.0799 0.1782 0.1359 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.030479 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346776 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3414 0.0406 -1.1520 0.0117 -1.2818 0.0048 -1.3079 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1425 5.3196 0.0073 0.0096 0.1441 0.0019 0.1042 :VZZ004: EFG INSIDE SPHERE 4 = 1.324878 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.920755786 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3014633925 = 26.1761450499 sum_i Sigma_oo(i)*n(i)/2= 81.9333398806 *n/2= 81.927372411 :EORB -0.679996143128 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385251034 Ry :2S 001: 2S -59.310654925 Ry :2PP001: 2P* -51.012762293 Ry :2P 001: 2P -50.095348207 Ry :3S 001: 3S -5.978809254 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 617.300 0.000 0.000 -617.300 :1S 002: 1S -860.212102639 Ry :2S 002: 2S -108.345260150 Ry :2PP002: 2P* -96.701710855 Ry :2P 002: 2P -94.014439939 Ry :3S 002: 3S -13.102672073 Ry :3PP002: 3P* -9.191648727 Ry :3P 002: 3P -8.822612272 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.635 0.000 0.000 97.635 :1S 003: 1S -289.310834114 Ry :2S 003: 2S -29.514880908 Ry :2PP003: 2P* -23.843526098 Ry :2P 003: 2P -23.572490481 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777476717 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.973692 0.000000 14883.116733 14889.090425 :RTO002: 2 39.006420 0.000000 34991.539947 35030.546366 :RTO003: 3 61.133931 0.000000 6037.072523 6098.206454 :RTO004: 4 23.386947 0.000000 439.213053 462.600000 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8242699 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0584162 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878930 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929514 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467757 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8277438 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0588411 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7876421 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928734 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467714 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005840 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002141 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000684 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000033 :DIS : CHARGE DISTANCE ( 0.0005840 for atom 1 spin 1) 0.0002175 :BIG check (qbig,qrms,qtot) 0.195D-03 0.221D-03 0.217D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95744 DISTAN 0.0001540 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0002242 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.415D+01 :INFO : Number of Memory Steps 8 Skipping 353 :INFO : Reduction 1.0078 Expected 0.0970 Next 0.0551 All 1.0118 :INFO : Bounds 0.441D-01 0.200D+00 0.182D+01 0.441D-01 :DIRM : MEMORY 8/8 RESCALE 4.154 RED 1.008 PRED 0.097 NEXT 0.055 :INFO : DMIXM and Projections 0.441D-01 0.551D-01 :DIRP : |BROYD|= 0.156D-03 |PRATT|= 0.104D-03 ANGLE= 72.8 DEGREES :DIRB : |BROYD|= 0.737D-03 |PRATT|= 0.427D-03 ANGLE= 38.8 DEGREES MSEC1 MIXING SCHEME WITH 0.044 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8277409 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0588318 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7876589 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928735 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467654 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.908708 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 173.700 0.000 0.000 173.700 partial forces :FOR003: 3.ATOM 3.148 0.000 0.000 -3.148 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 173.700 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.148 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 173.700000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.148000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE837:837. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39279E+00 :EFG001: EFG = 0.96416 *10**21 V / m**2 V20 TOT/SRF= 0.83498 -0.02292 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48208 0.00000 0.00000 -0.48208 0.00000 0.00000 0.00000 -0.48208 0.00000 0.00000 -0.48208 0.00000 0.00000 0.00000 0.96416 0.00000 0.00000 0.96416 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17756E+00 :EFG002: EFG = -4.40560 *10**21 V / m**2 V20 TOT/SRF= -3.81536 -0.01411 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20280 0.00000 0.00000 2.20280 0.00000 0.00000 0.00000 2.20280 0.00000 0.00000 2.20280 0.00000 0.00000 0.00000 -4.40560 0.00000 0.00000 -4.40560 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10525E+00 :EFG003: EFG = -0.04739 *10**21 V / m**2 V20 TOT/SRF= -0.04104 -0.01092 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02369 0.00000 0.00000 0.02369 0.00000 0.00000 0.00000 0.02369 0.00000 0.00000 0.02369 0.00000 0.00000 0.00000 -0.04739 0.00000 0.00000 -0.04739 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51424E+00 :EFG004: EFG = 1.30425 *10**21 V / m**2 V20 TOT/SRF= 1.12952 -0.01518 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65213 0.00000 0.00000 -0.65213 0.00000 0.00000 0.00000 -0.65213 0.00000 0.00000 -0.65213 0.00000 0.00000 0.00000 1.30425 0.00000 0.00000 1.30425 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 791.552 0.000 0.000 791.552 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.417 0.000 0.000 -100.417 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4156709E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4156709E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3896499E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3896499E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312794E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312794E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104782E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104782E-01 :DEN : DENSITY INTEGRALS = -7306.519711 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51813 0.20488 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28688 -0.51813 -0.76876 v5,v5c,v5x -0.51996 0.20488 -0.72484 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14894 0.74861 -0.59968 v5,v5c,v5x 0.14894 0.74861 -0.59968 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4907585 -3.4907585 -3.4843684 -3.4843684 -3.4812645 :EIG00006: -3.4798519 -2.5414943 -2.5387488 -2.1100255 -2.1098618 :EIG00011: -2.1090609 -2.1090604 -2.1086958 -2.1086958 -2.1086175 :EIG00016: -2.1086175 -2.1072286 -2.1072148 -1.3821289 -1.3257482 :EIG00021: -1.1458717 -1.1458717 -1.1418491 -1.1415605 -1.1415605 :EIG00026: -1.1167753 -0.4272344 -0.3423547 -0.0394858 -0.0394858 :EIG00031: -0.0339247 0.0031243 0.0696981 0.0696981 0.1104884 :EIG00036: 0.1569464 0.1958725 0.1958725 0.2385464 0.2829191 :EIG00041: 0.2829191 0.3504457 0.3763149 0.3988025 0.4224886 :EIG00046: 0.4224886 0.4448109 0.4999116 0.6153558 0.6153558 :EIG00051: 0.6699462 0.6775801 0.7194020 0.7197616 0.7792582 :EIG00056: 0.7975474 0.8166890 0.8668198 0.8668198 0.8747855 :EIG00061: 0.8778152 0.8778152 0.9235476 0.9293197 1.0158536 :EIG00066: 1.0246392 1.0246392 1.1679564 1.2417518 1.2549791 :EIG00071: 1.2549791 1.2788524 1.4461417 1.4484843 1.4514088 :EIG00076: 1.4514088 1.4624115 1.4624115 1.5028946 1.5633891 :EIG00081: 1.6045971 1.6794537 1.7255140 1.7284473 1.7284473 :EIG00086: 1.7944488 1.8118014 1.8118014 1.8269748 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181221 0.227194 2.00000000 :BAN00039: 39 0.206491 0.284429 2.00000000 :BAN00040: 40 0.227713 0.285119 2.00000000 :BAN00041: 41 0.262549 0.317173 2.00000000 :BAN00042: 42 0.284721 0.353021 2.00000000 :BAN00043: 43 0.288579 0.387958 2.00000000 :BAN00044: 44 0.291108 0.398810 2.00000000 :BAN00045: 45 0.347744 0.422974 1.91134644 :BAN00046: 46 0.347744 0.422974 1.87333760 :BAN00047: 47 0.377681 0.509003 0.11847249 :BAN00048: 48 0.377879 0.523359 0.09684348 :BAN00049: 49 0.469420 0.615356 0.00000000 :BAN00050: 50 0.469420 0.615356 0.00000000 :BAN00051: 51 0.658881 0.741089 0.00000000 :BAN00052: 52 0.675914 0.760158 0.00000000 :BAN00053: 53 0.716615 0.785596 0.00000000 Energy to separate low and high energystates: -0.11234 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89919 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49470 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059375 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3933 6.4421 6.1888 0.0280 2.1280 4.3142 0.0000 1.3093 1.2542 1.1955 2.4298 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4460 0.0731 -0.3787 0.0061 -0.6138 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3030 0.1666 0.3791 0.1998 6.1157 0.3308 0.0219 0.2472 :VZZ001: EFG INSIDE SPHERE 1 = 0.946799 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788724 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591410.0138 0.0103 0.5472 1.0442 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0840 -0.3476 0.0107 -0.5230 9.9573 -2.1087 0.0003 -2.3624 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1774 1.5807 0.2037 0.0565 0.3126 0.0101 0.3287 :VZZ002: EFG INSIDE SPHERE 2 = -4.397308 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892951 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0359 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5352 5.6114 -1.1426 0.0056 -0.9326 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0961 0.0965 0.0798 0.1782 0.1359 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.030424 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346791 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3415 0.0406 -1.1520 0.0117 -1.2818 0.0048 -1.3079 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1426 5.3196 0.0073 0.0096 0.1441 0.0019 0.1042 :VZZ004: EFG INSIDE SPHERE 4 = 1.324649 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.920464742 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3014633925 = 26.1761450499 sum_i Sigma_oo(i)*n(i)/2= 81.9333398806 *n/2= 81.927372411 :EORB -0.679996143128 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385247146 Ry :2S 001: 2S -59.310647855 Ry :2PP001: 2P* -51.012755514 Ry :2P 001: 2P -50.095341405 Ry :3S 001: 3S -5.978806600 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 617.665 0.000 0.000 -617.665 :1S 002: 1S -860.212069469 Ry :2S 002: 2S -108.345228822 Ry :2PP002: 2P* -96.701679167 Ry :2P 002: 2P -94.014408300 Ry :3S 002: 3S -13.102647473 Ry :3PP002: 3P* -9.191624312 Ry :3P 002: 3P -8.822588037 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.386 0.000 0.000 97.386 :1S 003: 1S -289.310840715 Ry :2S 003: 2S -29.514886168 Ry :2PP003: 2P* -23.843531519 Ry :2P 003: 2P -23.572495892 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777502962 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.973747 0.000000 14883.116754 14889.090502 :RTO002: 2 39.006164 0.000000 34991.540544 35030.546708 :RTO003: 3 61.133943 0.000000 6037.072436 6098.206380 :RTO004: 4 23.386996 0.000000 439.213061 462.600057 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8242477 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0584414 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878643 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929507 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467909 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8277409 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0588318 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7876589 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928735 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467654 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005506 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001826 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000638 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000264 :DIS : CHARGE DISTANCE ( 0.0005506 for atom 1 spin 1) 0.0002059 :BIG check (qbig,qrms,qtot) 0.184D-03 0.207D-03 0.206D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95740 DISTAN 0.0001479 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0002069 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.409D+01 :INFO : Number of Memory Steps 8 Skipping 354 :INFO : Reduction 0.9415 Expected 0.0551 Next 0.0476 All 0.9248 :INFO : Bounds 0.477D-01 0.200D+00 0.210D+01 0.477D-01 :DIRM : MEMORY 8/8 RESCALE 4.091 RED 0.942 PRED 0.055 NEXT 0.048 :INFO : DMIXM and Projections 0.477D-01 0.476D-01 :DIRP : |BROYD|= 0.702D-04 |PRATT|= 0.106D-03 ANGLE= 82.8 DEGREES :DIRB : |BROYD|= 0.130D-03 |PRATT|= 0.427D-03 ANGLE= 62.7 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8277437 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0588294 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7876609 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928728 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467651 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.908712 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 173.887 0.000 0.000 173.887 partial forces :FOR003: 3.ATOM 3.031 0.000 0.000 -3.031 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 173.887 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.031 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 173.887000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.031000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE838:838. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39279E+00 :EFG001: EFG = 0.96280 *10**21 V / m**2 V20 TOT/SRF= 0.83381 -0.02293 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48140 0.00000 0.00000 -0.48140 0.00000 0.00000 0.00000 -0.48140 0.00000 0.00000 -0.48140 0.00000 0.00000 0.00000 0.96280 0.00000 0.00000 0.96280 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17756E+00 :EFG002: EFG = -4.40523 *10**21 V / m**2 V20 TOT/SRF= -3.81504 -0.01411 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20262 0.00000 0.00000 2.20262 0.00000 0.00000 0.00000 2.20262 0.00000 0.00000 2.20262 0.00000 0.00000 0.00000 -4.40523 0.00000 0.00000 -4.40523 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10525E+00 :EFG003: EFG = -0.04744 *10**21 V / m**2 V20 TOT/SRF= -0.04108 -0.01092 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02372 0.00000 0.00000 0.02372 0.00000 0.00000 0.00000 0.02372 0.00000 0.00000 0.02372 0.00000 0.00000 0.00000 -0.04744 0.00000 0.00000 -0.04744 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51424E+00 :EFG004: EFG = 1.30436 *10**21 V / m**2 V20 TOT/SRF= 1.12961 -0.01518 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65218 0.00000 0.00000 -0.65218 0.00000 0.00000 0.00000 -0.65218 0.00000 0.00000 -0.65218 0.00000 0.00000 0.00000 1.30436 0.00000 0.00000 1.30436 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 791.561 0.000 0.000 791.561 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.361 0.000 0.000 -100.361 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4156687E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4156687E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3896594E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3896594E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312742E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312742E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104779E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104779E-01 :DEN : DENSITY INTEGRALS = -7306.519887 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51813 0.20488 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28689 -0.51813 -0.76876 v5,v5c,v5x -0.51996 0.20488 -0.72484 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14894 0.74861 -0.59968 v5,v5c,v5x 0.14894 0.74861 -0.59968 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4907588 -3.4907588 -3.4843686 -3.4843686 -3.4812626 :EIG00006: -3.4798500 -2.5414962 -2.5387507 -2.1100218 -2.1098581 :EIG00011: -2.1090572 -2.1090568 -2.1086922 -2.1086922 -2.1086139 :EIG00016: -2.1086139 -2.1072250 -2.1072112 -1.3821306 -1.3257499 :EIG00021: -1.1458735 -1.1458735 -1.1418511 -1.1415623 -1.1415623 :EIG00026: -1.1167773 -0.4272331 -0.3423529 -0.0394875 -0.0394875 :EIG00031: -0.0339261 0.0031228 0.0696964 0.0696964 0.1104889 :EIG00036: 0.1569460 0.1958736 0.1958736 0.2385458 0.2829204 :EIG00041: 0.2829204 0.3504473 0.3763163 0.3988018 0.4224893 :EIG00046: 0.4224893 0.4448104 0.4999118 0.6153573 0.6153573 :EIG00051: 0.6699465 0.6775803 0.7194022 0.7197621 0.7792569 :EIG00056: 0.7975464 0.8166878 0.8668186 0.8668186 0.8747851 :EIG00061: 0.8778141 0.8778141 0.9235468 0.9293198 1.0158538 :EIG00066: 1.0246393 1.0246393 1.1679560 1.2417525 1.2549790 :EIG00071: 1.2549790 1.2788511 1.4461427 1.4484854 1.4514086 :EIG00076: 1.4514086 1.4624114 1.4624114 1.5028948 1.5633892 :EIG00081: 1.6045964 1.6794544 1.7255142 1.7284474 1.7284474 :EIG00086: 1.7944470 1.8118016 1.8118016 1.8269757 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181222 0.227195 2.00000000 :BAN00039: 39 0.206492 0.284429 2.00000000 :BAN00040: 40 0.227714 0.285120 2.00000000 :BAN00041: 41 0.262550 0.317173 2.00000000 :BAN00042: 42 0.284721 0.353022 2.00000000 :BAN00043: 43 0.288580 0.387959 2.00000000 :BAN00044: 44 0.291108 0.398809 2.00000000 :BAN00045: 45 0.347745 0.422974 1.91134523 :BAN00046: 46 0.347745 0.422974 1.87333896 :BAN00047: 47 0.377681 0.509004 0.11847114 :BAN00048: 48 0.377880 0.523359 0.09684467 :BAN00049: 49 0.469421 0.615357 0.00000000 :BAN00050: 50 0.469421 0.615357 0.00000000 :BAN00051: 51 0.658882 0.741089 0.00000000 :BAN00052: 52 0.675914 0.760157 0.00000000 :BAN00053: 53 0.716616 0.785595 0.00000000 Energy to separate low and high energystates: -0.11234 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89920 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49470 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059379 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3933 6.4421 6.1888 0.0280 2.1280 4.3142 0.0000 1.3093 1.2542 1.1955 2.4298 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4460 0.0731 -0.3787 0.0061 -0.6138 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3030 0.1666 0.3791 0.1998 6.1157 0.3308 0.0219 0.2472 :VZZ001: EFG INSIDE SPHERE 1 = 0.947423 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788718 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591410.0138 0.0103 0.5472 1.0442 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0840 -0.3475 0.0107 -0.5230 9.9573 -2.1087 0.0003 -2.3624 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1774 1.5807 0.2037 0.0565 0.3126 0.0101 0.3287 :VZZ002: EFG INSIDE SPHERE 2 = -4.397346 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892952 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0359 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5352 5.6114 -1.1426 0.0056 -0.9326 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0961 0.0965 0.0798 0.1782 0.1359 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.030405 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346791 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3415 0.0406 -1.1520 0.0117 -1.2818 0.0048 -1.3079 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1425 5.3196 0.0073 0.0096 0.1441 0.0019 0.1042 :VZZ004: EFG INSIDE SPHERE 4 = 1.324607 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.920420312 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3014633925 = 26.1761450499 sum_i Sigma_oo(i)*n(i)/2= 81.9333398806 *n/2= 81.927372411 :EORB -0.679996143128 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385246642 Ry :2S 001: 2S -59.310645434 Ry :2PP001: 2P* -51.012753268 Ry :2P 001: 2P -50.095339144 Ry :3S 001: 3S -5.978806004 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 617.686 0.000 0.000 -617.686 :1S 002: 1S -860.212064638 Ry :2S 002: 2S -108.345224335 Ry :2PP002: 2P* -96.701674619 Ry :2P 002: 2P -94.014403760 Ry :3S 002: 3S -13.102643670 Ry :3PP002: 3P* -9.191620532 Ry :3P 002: 3P -8.822584277 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.346 0.000 0.000 97.346 :1S 003: 1S -289.310844244 Ry :2S 003: 2S -29.514888954 Ry :2PP003: 2P* -23.843534389 Ry :2P 003: 2P -23.572498757 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777503427 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.973759 0.000000 14883.116800 14889.090559 :RTO002: 2 39.006114 0.000000 34991.541105 35030.547219 :RTO003: 3 61.133956 0.000000 6037.072372 6098.206328 :RTO004: 4 23.386994 0.000000 439.213057 462.600051 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8242484 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0584452 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878583 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929520 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467914 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8277437 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0588294 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7876609 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928728 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467651 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005435 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001769 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000637 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000256 :DIS : CHARGE DISTANCE ( 0.0005435 for atom 1 spin 1) 0.0002024 :BIG check (qbig,qrms,qtot) 0.181D-03 0.204D-03 0.202D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95735 DISTAN 0.0001466 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0002047 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.403D+01 :INFO : Number of Memory Steps 8 Skipping 355 :INFO : Reduction 0.9904 Expected 0.0476 Next 0.0221 All 0.9895 :INFO : Bounds 0.482D-01 0.200D+00 0.452D+01 0.482D-01 :DIRM : MEMORY 8/8 RESCALE 4.031 RED 0.990 PRED 0.048 NEXT 0.022 :INFO : DMIXM and Projections 0.482D-01 0.221D-01 :DIRP : |BROYD|= 0.176D-03 |PRATT|= 0.105D-03 ANGLE= 84.9 DEGREES :DIRB : |BROYD|= 0.276D-03 |PRATT|= 0.427D-03 ANGLE= 75.3 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8277498 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0588262 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7876602 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928713 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467674 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.908712 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 173.875 0.000 0.000 173.875 partial forces :FOR003: 3.ATOM 3.015 0.000 0.000 -3.015 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 173.875 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.015 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 173.875000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.015000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE839:839. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39278E+00 :EFG001: EFG = 0.96006 *10**21 V / m**2 V20 TOT/SRF= 0.83143 -0.02295 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48003 0.00000 0.00000 -0.48003 0.00000 0.00000 0.00000 -0.48003 0.00000 0.00000 -0.48003 0.00000 0.00000 0.00000 0.96006 0.00000 0.00000 0.96006 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17756E+00 :EFG002: EFG = -4.40527 *10**21 V / m**2 V20 TOT/SRF= -3.81508 -0.01410 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20264 0.00000 0.00000 2.20264 0.00000 0.00000 0.00000 2.20264 0.00000 0.00000 2.20264 0.00000 0.00000 0.00000 -4.40527 0.00000 0.00000 -4.40527 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10524E+00 :EFG003: EFG = -0.04752 *10**21 V / m**2 V20 TOT/SRF= -0.04115 -0.01091 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02376 0.00000 0.00000 0.02376 0.00000 0.00000 0.00000 0.02376 0.00000 0.00000 0.02376 0.00000 0.00000 0.00000 -0.04752 0.00000 0.00000 -0.04752 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51424E+00 :EFG004: EFG = 1.30459 *10**21 V / m**2 V20 TOT/SRF= 1.12981 -0.01518 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65229 0.00000 0.00000 -0.65229 0.00000 0.00000 0.00000 -0.65229 0.00000 0.00000 -0.65229 0.00000 0.00000 0.00000 1.30459 0.00000 0.00000 1.30459 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 791.439 0.000 0.000 791.439 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.332 0.000 0.000 -100.332 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4156588E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4156588E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3896788E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3896788E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312615E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312615E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104773E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104773E-01 :DEN : DENSITY INTEGRALS = -7306.519819 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51814 0.20488 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28689 -0.51814 -0.76876 v5,v5c,v5x -0.51996 0.20488 -0.72484 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14893 0.74861 -0.59968 v5,v5c,v5x 0.14893 0.74861 -0.59968 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4907603 -3.4907603 -3.4843701 -3.4843701 -3.4812606 :EIG00006: -3.4798480 -2.5414996 -2.5387541 -2.1100214 -2.1098577 :EIG00011: -2.1090570 -2.1090565 -2.1086917 -2.1086917 -2.1086134 :EIG00016: -2.1086134 -2.1072245 -2.1072107 -1.3821285 -1.3257471 :EIG00021: -1.1458764 -1.1458764 -1.1418547 -1.1415652 -1.1415652 :EIG00026: -1.1167803 -0.4272323 -0.3423515 -0.0394855 -0.0394855 :EIG00031: -0.0339241 0.0031253 0.0696990 0.0696990 0.1104884 :EIG00036: 0.1569446 0.1958741 0.1958741 0.2385433 0.2829212 :EIG00041: 0.2829212 0.3504491 0.3763176 0.3987996 0.4224892 :EIG00046: 0.4224892 0.4448084 0.4999117 0.6153583 0.6153583 :EIG00051: 0.6699465 0.6775806 0.7194015 0.7197632 0.7792549 :EIG00056: 0.7975446 0.8166857 0.8668165 0.8668165 0.8747839 :EIG00061: 0.8778120 0.8778120 0.9235460 0.9293194 1.0158538 :EIG00066: 1.0246386 1.0246386 1.1679553 1.2417523 1.2549783 :EIG00071: 1.2549783 1.2788491 1.4461428 1.4484858 1.4514076 :EIG00076: 1.4514076 1.4624116 1.4624116 1.5028949 1.5633891 :EIG00081: 1.6045956 1.6794556 1.7255141 1.7284470 1.7284470 :EIG00086: 1.7944458 1.8118013 1.8118013 1.8269765 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181223 0.227196 2.00000000 :BAN00039: 39 0.206492 0.284429 2.00000000 :BAN00040: 40 0.227714 0.285120 2.00000000 :BAN00041: 41 0.262550 0.317172 2.00000000 :BAN00042: 42 0.284719 0.353023 2.00000000 :BAN00043: 43 0.288580 0.387961 2.00000000 :BAN00044: 44 0.291107 0.398807 2.00000000 :BAN00045: 45 0.347746 0.422974 1.91134347 :BAN00046: 46 0.347746 0.422974 1.87334164 :BAN00047: 47 0.377682 0.509004 0.11846836 :BAN00048: 48 0.377881 0.523359 0.09684654 :BAN00049: 49 0.469420 0.615358 0.00000000 :BAN00050: 50 0.469420 0.615358 0.00000000 :BAN00051: 51 0.658882 0.741088 0.00000000 :BAN00052: 52 0.675915 0.760156 0.00000000 :BAN00053: 53 0.716616 0.785594 0.00000000 Energy to separate low and high energystates: -0.11234 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89919 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49470 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059386 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3933 6.4421 6.1888 0.0280 2.1280 4.3142 0.0000 1.3093 1.2542 1.1955 2.4298 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4460 0.0731 -0.3787 0.0061 -0.6138 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3030 0.1666 0.3791 0.1998 6.1157 0.3308 0.0219 0.2472 :VZZ001: EFG INSIDE SPHERE 1 = 0.948499 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788711 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591410.0138 0.0103 0.5472 1.0441 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0840 -0.3475 0.0107 -0.5230 9.9573 -2.1087 0.0003 -2.3624 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1774 1.5807 0.2037 0.0565 0.3126 0.0101 0.3287 :VZZ002: EFG INSIDE SPHERE 2 = -4.397417 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892955 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0359 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5352 5.6114 -1.1426 0.0056 -0.9326 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0961 0.0965 0.0798 0.1782 0.1359 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.030364 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346786 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3415 0.0406 -1.1520 0.0117 -1.2818 0.0048 -1.3079 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1425 5.3196 0.0073 0.0096 0.1441 0.0019 0.1042 :VZZ004: EFG INSIDE SPHERE 4 = 1.324583 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.920428667 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3014633925 = 26.1761450499 sum_i Sigma_oo(i)*n(i)/2= 81.9333398806 *n/2= 81.927372411 :EORB -0.679996143128 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385248743 Ry :2S 001: 2S -59.310642541 Ry :2PP001: 2P* -51.012750864 Ry :2P 001: 2P -50.095336696 Ry :3S 001: 3S -5.978806192 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 617.647 0.000 0.000 -617.647 :1S 002: 1S -860.212066371 Ry :2S 002: 2S -108.345225840 Ry :2PP002: 2P* -96.701676183 Ry :2P 002: 2P -94.014405316 Ry :3S 002: 3S -13.102643364 Ry :3PP002: 3P* -9.191620218 Ry :3P 002: 3P -8.822583932 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.320 0.000 0.000 97.320 :1S 003: 1S -289.310850779 Ry :2S 003: 2S -29.514893886 Ry :2PP003: 2P* -23.843539499 Ry :2P 003: 2P -23.572503857 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777492802 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.973779 0.000000 14883.116938 14889.090717 :RTO002: 2 39.006083 0.000000 34991.542576 35030.548659 :RTO003: 3 61.133985 0.000000 6037.072213 6098.206197 :RTO004: 4 23.386966 0.000000 439.213041 462.600007 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8242528 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0584520 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878514 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929553 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467860 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8277498 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0588262 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7876602 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928713 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467674 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005337 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001716 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000650 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000142 :DIS : CHARGE DISTANCE ( 0.0005337 for atom 1 spin 1) 0.0001961 :BIG check (qbig,qrms,qtot) 0.178D-03 0.200D-03 0.196D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95724 DISTAN 0.0001448 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0002017 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.397D+01 :INFO : Number of Memory Steps 8 Skipping 356 :INFO : Reduction 0.9867 Expected 0.0221 Next 0.0207 All 0.9858 :INFO : Bounds 0.489D-01 0.200D+00 0.483D+01 0.489D-01 :DIRM : MEMORY 8/8 RESCALE 3.972 RED 0.987 PRED 0.022 NEXT 0.021 :INFO : DMIXM and Projections 0.489D-01 0.207D-01 :DIRP : |BROYD|= 0.172D-04 |PRATT|= 0.104D-03 ANGLE= 59.6 DEGREES :DIRB : |BROYD|= 0.106D-03 |PRATT|= 0.426D-03 ANGLE= 35.3 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8277478 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0588265 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7876593 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928720 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467684 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.908711 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 173.792 0.000 0.000 173.792 partial forces :FOR003: 3.ATOM 3.012 0.000 0.000 -3.012 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 173.792 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.012 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 173.792000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.012000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE840:840. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39278E+00 :EFG001: EFG = 0.95969 *10**21 V / m**2 V20 TOT/SRF= 0.83111 -0.02295 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.47984 0.00000 0.00000 -0.47984 0.00000 0.00000 0.00000 -0.47984 0.00000 0.00000 -0.47984 0.00000 0.00000 0.00000 0.95969 0.00000 0.00000 0.95969 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17756E+00 :EFG002: EFG = -4.40482 *10**21 V / m**2 V20 TOT/SRF= -3.81469 -0.01410 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20241 0.00000 0.00000 2.20241 0.00000 0.00000 0.00000 2.20241 0.00000 0.00000 2.20241 0.00000 0.00000 0.00000 -4.40482 0.00000 0.00000 -4.40482 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10525E+00 :EFG003: EFG = -0.04750 *10**21 V / m**2 V20 TOT/SRF= -0.04114 -0.01091 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02375 0.00000 0.00000 0.02375 0.00000 0.00000 0.00000 0.02375 0.00000 0.00000 0.02375 0.00000 0.00000 0.00000 -0.04750 0.00000 0.00000 -0.04750 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51424E+00 :EFG004: EFG = 1.30458 *10**21 V / m**2 V20 TOT/SRF= 1.12980 -0.01518 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65229 0.00000 0.00000 -0.65229 0.00000 0.00000 0.00000 -0.65229 0.00000 0.00000 -0.65229 0.00000 0.00000 0.00000 1.30458 0.00000 0.00000 1.30458 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 791.483 0.000 0.000 791.483 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.356 0.000 0.000 -100.356 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4156558E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4156558E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3896787E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3896787E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312606E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312606E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104772E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104772E-01 :DEN : DENSITY INTEGRALS = -7306.519698 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51814 0.20488 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28690 -0.51814 -0.76876 v5,v5c,v5x -0.51996 0.20488 -0.72484 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14893 0.74861 -0.59968 v5,v5c,v5x 0.14893 0.74861 -0.59968 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4907618 -3.4907618 -3.4843716 -3.4843716 -3.4812607 :EIG00006: -3.4798481 -2.5414980 -2.5387525 -2.1100240 -2.1098603 :EIG00011: -2.1090596 -2.1090591 -2.1086944 -2.1086944 -2.1086161 :EIG00016: -2.1086161 -2.1072272 -2.1072134 -1.3821258 -1.3257442 :EIG00021: -1.1458748 -1.1458748 -1.1418533 -1.1415636 -1.1415636 :EIG00026: -1.1167787 -0.4272340 -0.3423528 -0.0394829 -0.0394829 :EIG00031: -0.0339220 0.0031280 0.0697018 0.0697018 0.1104873 :EIG00036: 0.1569430 0.1958729 0.1958729 0.2385415 0.2829198 :EIG00041: 0.2829198 0.3504484 0.3763172 0.3987976 0.4224881 :EIG00046: 0.4224881 0.4448067 0.4999114 0.6153577 0.6153577 :EIG00051: 0.6699460 0.6775813 0.7194005 0.7197638 0.7792563 :EIG00056: 0.7975456 0.8166871 0.8668172 0.8668172 0.8747845 :EIG00061: 0.8778130 0.8778130 0.9235467 0.9293189 1.0158541 :EIG00066: 1.0246382 1.0246382 1.1679551 1.2417515 1.2549781 :EIG00071: 1.2549781 1.2788500 1.4461417 1.4484847 1.4514069 :EIG00076: 1.4514069 1.4624120 1.4624120 1.5028951 1.5633885 :EIG00081: 1.6045958 1.6794561 1.7255138 1.7284468 1.7284468 :EIG00086: 1.7944476 1.8118009 1.8118009 1.8269762 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181221 0.227195 2.00000000 :BAN00039: 39 0.206491 0.284429 2.00000000 :BAN00040: 40 0.227712 0.285119 2.00000000 :BAN00041: 41 0.262549 0.317170 2.00000000 :BAN00042: 42 0.284718 0.353023 2.00000000 :BAN00043: 43 0.288579 0.387960 2.00000000 :BAN00044: 44 0.291106 0.398805 2.00000000 :BAN00045: 45 0.347745 0.422973 1.91134291 :BAN00046: 46 0.347745 0.422973 1.87334259 :BAN00047: 47 0.377681 0.509003 0.11846738 :BAN00048: 48 0.377880 0.523359 0.09684712 :BAN00049: 49 0.469419 0.615358 0.00000000 :BAN00050: 50 0.469419 0.615358 0.00000000 :BAN00051: 51 0.658883 0.741089 0.00000000 :BAN00052: 52 0.675915 0.760156 0.00000000 :BAN00053: 53 0.716615 0.785595 0.00000000 Energy to separate low and high energystates: -0.11234 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89919 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49470 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059389 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3933 6.4421 6.1888 0.0280 2.1280 4.3142 0.0000 1.3093 1.2542 1.1955 2.4298 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4460 0.0731 -0.3787 0.0061 -0.6138 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3030 0.1666 0.3791 0.1998 6.1157 0.3308 0.0219 0.2472 :VZZ001: EFG INSIDE SPHERE 1 = 0.948872 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788712 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591410.0138 0.0103 0.5472 1.0441 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0840 -0.3475 0.0107 -0.5230 9.9573 -2.1087 0.0003 -2.3624 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1774 1.5807 0.2037 0.0565 0.3126 0.0101 0.3287 :VZZ002: EFG INSIDE SPHERE 2 = -4.397423 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892954 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0359 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5352 5.6114 -1.1426 0.0056 -0.9326 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0961 0.0965 0.0798 0.1782 0.1359 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.030359 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346784 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3415 0.0406 -1.1520 0.0117 -1.2818 0.0048 -1.3079 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1426 5.3196 0.0073 0.0096 0.1441 0.0019 0.1042 :VZZ004: EFG INSIDE SPHERE 4 = 1.324607 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.920461243 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3014633925 = 26.1761450499 sum_i Sigma_oo(i)*n(i)/2= 81.9333398806 *n/2= 81.927372411 :EORB -0.679996143128 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385249784 Ry :2S 001: 2S -59.310643106 Ry :2PP001: 2P* -51.012751480 Ry :2P 001: 2P -50.095337309 Ry :3S 001: 3S -5.978807146 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 617.674 0.000 0.000 -617.674 :1S 002: 1S -860.212070905 Ry :2S 002: 2S -108.345229868 Ry :2PP002: 2P* -96.701680307 Ry :2P 002: 2P -94.014409428 Ry :3S 002: 3S -13.102646045 Ry :3PP002: 3P* -9.191622889 Ry :3P 002: 3P -8.822586577 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.333 0.000 0.000 97.333 :1S 003: 1S -289.310848787 Ry :2S 003: 2S -29.514892004 Ry :2PP003: 2P* -23.843537604 Ry :2P 003: 2P -23.572501962 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777488805 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.973788 0.000000 14883.116938 14889.090726 :RTO002: 2 39.006113 0.000000 34991.542676 35030.548789 :RTO003: 3 61.133978 0.000000 6037.072204 6098.206182 :RTO004: 4 23.386960 0.000000 439.213040 462.599999 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8242492 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0584556 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878527 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929542 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467840 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8277478 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0588265 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7876593 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928720 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467684 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005289 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001729 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000638 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000118 :DIS : CHARGE DISTANCE ( 0.0005289 for atom 1 spin 1) 0.0001943 :BIG check (qbig,qrms,qtot) 0.176D-03 0.198D-03 0.194D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95723 DISTAN 0.0001440 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0001992 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.391D+01 :INFO : Number of Memory Steps 8 Skipping 357 :INFO : Reduction 0.9909 Expected 0.0207 Next 0.0205 All 0.9879 :INFO : Bounds 0.495D-01 0.200D+00 0.489D+01 0.495D-01 :DIRM : MEMORY 8/8 RESCALE 3.913 RED 0.991 PRED 0.021 NEXT 0.020 :INFO : DMIXM and Projections 0.495D-01 0.205D-01 :DIRP : |BROYD|= 0.476D-05 |PRATT|= 0.103D-03 ANGLE= 146.2 DEGREES :DIRB : |BROYD|= 0.297D-04 |PRATT|= 0.426D-03 ANGLE= 154.4 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8277482 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0588266 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7876593 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928717 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467682 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.908713 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 173.809 0.000 0.000 173.809 partial forces :FOR003: 3.ATOM 3.023 0.000 0.000 -3.023 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 173.809 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.023 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 173.809000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.023000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE841:841. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39278E+00 :EFG001: EFG = 0.95978 *10**21 V / m**2 V20 TOT/SRF= 0.83120 -0.02295 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.47989 0.00000 0.00000 -0.47989 0.00000 0.00000 0.00000 -0.47989 0.00000 0.00000 -0.47989 0.00000 0.00000 0.00000 0.95978 0.00000 0.00000 0.95978 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17756E+00 :EFG002: EFG = -4.40491 *10**21 V / m**2 V20 TOT/SRF= -3.81477 -0.01410 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20246 0.00000 0.00000 2.20246 0.00000 0.00000 0.00000 2.20246 0.00000 0.00000 2.20246 0.00000 0.00000 0.00000 -4.40491 0.00000 0.00000 -4.40491 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10525E+00 :EFG003: EFG = -0.04751 *10**21 V / m**2 V20 TOT/SRF= -0.04114 -0.01091 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02375 0.00000 0.00000 0.02375 0.00000 0.00000 0.00000 0.02375 0.00000 0.00000 0.02375 0.00000 0.00000 0.00000 -0.04751 0.00000 0.00000 -0.04751 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51424E+00 :EFG004: EFG = 1.30459 *10**21 V / m**2 V20 TOT/SRF= 1.12981 -0.01518 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65229 0.00000 0.00000 -0.65229 0.00000 0.00000 0.00000 -0.65229 0.00000 0.00000 -0.65229 0.00000 0.00000 0.00000 1.30459 0.00000 0.00000 1.30459 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 791.459 0.000 0.000 791.459 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.348 0.000 0.000 -100.348 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4156571E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4156571E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3896795E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3896795E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312606E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312606E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104772E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104772E-01 :DEN : DENSITY INTEGRALS = -7306.519705 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51814 0.20488 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28690 -0.51814 -0.76876 v5,v5c,v5x -0.51996 0.20488 -0.72484 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14893 0.74861 -0.59968 v5,v5c,v5x 0.14893 0.74861 -0.59968 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4907613 -3.4907613 -3.4843711 -3.4843711 -3.4812606 :EIG00006: -3.4798480 -2.5414987 -2.5387532 -2.1100234 -2.1098597 :EIG00011: -2.1090590 -2.1090585 -2.1086938 -2.1086938 -2.1086155 :EIG00016: -2.1086155 -2.1072266 -2.1072128 -1.3821267 -1.3257451 :EIG00021: -1.1458755 -1.1458755 -1.1418539 -1.1415643 -1.1415643 :EIG00026: -1.1167793 -0.4272334 -0.3423523 -0.0394837 -0.0394837 :EIG00031: -0.0339226 0.0031272 0.0697010 0.0697010 0.1104877 :EIG00036: 0.1569436 0.1958734 0.1958734 0.2385421 0.2829203 :EIG00041: 0.2829203 0.3504487 0.3763173 0.3987983 0.4224885 :EIG00046: 0.4224885 0.4448073 0.4999114 0.6153579 0.6153579 :EIG00051: 0.6699461 0.6775810 0.7194008 0.7197636 0.7792557 :EIG00056: 0.7975452 0.8166865 0.8668169 0.8668169 0.8747842 :EIG00061: 0.8778126 0.8778126 0.9235464 0.9293191 1.0158540 :EIG00066: 1.0246383 1.0246383 1.1679551 1.2417517 1.2549781 :EIG00071: 1.2549781 1.2788495 1.4461421 1.4484851 1.4514071 :EIG00076: 1.4514071 1.4624119 1.4624119 1.5028950 1.5633888 :EIG00081: 1.6045957 1.6794559 1.7255139 1.7284468 1.7284468 :EIG00086: 1.7944469 1.8118010 1.8118010 1.8269763 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181222 0.227195 2.00000000 :BAN00039: 39 0.206492 0.284429 2.00000000 :BAN00040: 40 0.227713 0.285119 2.00000000 :BAN00041: 41 0.262549 0.317171 2.00000000 :BAN00042: 42 0.284718 0.353023 2.00000000 :BAN00043: 43 0.288580 0.387961 2.00000000 :BAN00044: 44 0.291106 0.398805 2.00000000 :BAN00045: 45 0.347745 0.422974 1.91134302 :BAN00046: 46 0.347745 0.422974 1.87334219 :BAN00047: 47 0.377681 0.509003 0.11846775 :BAN00048: 48 0.377880 0.523359 0.09684704 :BAN00049: 49 0.469420 0.615358 0.00000000 :BAN00050: 50 0.469420 0.615358 0.00000000 :BAN00051: 51 0.658883 0.741088 0.00000000 :BAN00052: 52 0.675915 0.760156 0.00000000 :BAN00053: 53 0.716616 0.785595 0.00000000 Energy to separate low and high energystates: -0.11234 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89919 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49470 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059388 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3933 6.4421 6.1888 0.0280 2.1280 4.3142 0.0000 1.3093 1.2542 1.1955 2.4298 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4460 0.0731 -0.3787 0.0061 -0.6138 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3030 0.1666 0.3791 0.1998 6.1157 0.3308 0.0219 0.2472 :VZZ001: EFG INSIDE SPHERE 1 = 0.948773 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788712 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591410.0138 0.0103 0.5472 1.0441 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0840 -0.3475 0.0107 -0.5230 9.9573 -2.1087 0.0003 -2.3624 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1774 1.5807 0.2037 0.0565 0.3126 0.0101 0.3287 :VZZ002: EFG INSIDE SPHERE 2 = -4.397423 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892955 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0359 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5352 5.6114 -1.1426 0.0056 -0.9326 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0961 0.0965 0.0798 0.1782 0.1359 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.030360 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346784 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3415 0.0406 -1.1520 0.0117 -1.2818 0.0048 -1.3079 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1425 5.3196 0.0073 0.0096 0.1441 0.0019 0.1042 :VZZ004: EFG INSIDE SPHERE 4 = 1.324599 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.920456590 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3014633925 = 26.1761450499 sum_i Sigma_oo(i)*n(i)/2= 81.9333398806 *n/2= 81.927372411 :EORB -0.679996143128 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385249970 Ry :2S 001: 2S -59.310643239 Ry :2PP001: 2P* -51.012751626 Ry :2P 001: 2P -50.095337453 Ry :3S 001: 3S -5.978806842 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 617.660 0.000 0.000 -617.660 :1S 002: 1S -860.212070039 Ry :2S 002: 2S -108.345229086 Ry :2PP002: 2P* -96.701679509 Ry :2P 002: 2P -94.014408632 Ry :3S 002: 3S -13.102645472 Ry :3PP002: 3P* -9.191622316 Ry :3P 002: 3P -8.822586008 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.329 0.000 0.000 97.329 :1S 003: 1S -289.310849664 Ry :2S 003: 2S -29.514892810 Ry :2PP003: 2P* -23.843538418 Ry :2P 003: 2P -23.572502776 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777489690 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.973784 0.000000 14883.116947 14889.090731 :RTO002: 2 39.006104 0.000000 34991.542676 35030.548780 :RTO003: 3 61.133981 0.000000 6037.072204 6098.206185 :RTO004: 4 23.386960 0.000000 439.213040 462.600000 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8242509 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0584540 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878525 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929547 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467844 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8277482 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0588266 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7876593 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928717 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467682 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005314 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001728 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000643 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000122 :DIS : CHARGE DISTANCE ( 0.0005314 for atom 1 spin 1) 0.0001952 :BIG check (qbig,qrms,qtot) 0.177D-03 0.199D-03 0.195D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95723 DISTAN 0.0001444 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0002000 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.386D+01 :INFO : Number of Memory Steps 8 Skipping 358 :INFO : Reduction 1.0034 Expected 0.0205 Next 0.0197 All 1.0041 :INFO : Bounds 0.493D-01 0.200D+00 0.508D+01 0.493D-01 :DIRM : MEMORY 8/8 RESCALE 3.857 RED 1.003 PRED 0.020 NEXT 0.020 :INFO : DMIXM and Projections 0.493D-01 0.197D-01 :DIRP : |BROYD|= 0.149D-04 |PRATT|= 0.101D-03 ANGLE= 153.5 DEGREES :DIRB : |BROYD|= 0.651D-04 |PRATT|= 0.425D-03 ANGLE= 163.4 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8277487 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0588276 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7876588 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928712 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467681 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.908711 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 173.799 0.000 0.000 173.799 partial forces :FOR003: 3.ATOM 3.019 0.000 0.000 -3.019 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 173.799 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.019 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 173.799000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.019000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE842:842. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39279E+00 :EFG001: EFG = 0.96007 *10**21 V / m**2 V20 TOT/SRF= 0.83145 -0.02295 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48004 0.00000 0.00000 -0.48004 0.00000 0.00000 0.00000 -0.48004 0.00000 0.00000 -0.48004 0.00000 0.00000 0.00000 0.96007 0.00000 0.00000 0.96007 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17756E+00 :EFG002: EFG = -4.40490 *10**21 V / m**2 V20 TOT/SRF= -3.81475 -0.01410 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20245 0.00000 0.00000 2.20245 0.00000 0.00000 0.00000 2.20245 0.00000 0.00000 2.20245 0.00000 0.00000 0.00000 -4.40490 0.00000 0.00000 -4.40490 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10524E+00 :EFG003: EFG = -0.04754 *10**21 V / m**2 V20 TOT/SRF= -0.04117 -0.01091 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02377 0.00000 0.00000 0.02377 0.00000 0.00000 0.00000 0.02377 0.00000 0.00000 0.02377 0.00000 0.00000 0.00000 -0.04754 0.00000 0.00000 -0.04754 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51423E+00 :EFG004: EFG = 1.30459 *10**21 V / m**2 V20 TOT/SRF= 1.12981 -0.01518 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65230 0.00000 0.00000 -0.65230 0.00000 0.00000 0.00000 -0.65230 0.00000 0.00000 -0.65230 0.00000 0.00000 0.00000 1.30459 0.00000 0.00000 1.30459 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 791.394 0.000 0.000 791.394 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.330 0.000 0.000 -100.330 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4156625E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4156625E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3896829E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3896829E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312606E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312606E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104772E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104772E-01 :DEN : DENSITY INTEGRALS = -7306.519649 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51814 0.20488 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28689 -0.51814 -0.76876 v5,v5c,v5x -0.51996 0.20488 -0.72484 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14893 0.74861 -0.59968 v5,v5c,v5x 0.14893 0.74861 -0.59968 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4907603 -3.4907603 -3.4843701 -3.4843701 -3.4812605 :EIG00006: -3.4798479 -2.5415005 -2.5387550 -2.1100226 -2.1098589 :EIG00011: -2.1090582 -2.1090578 -2.1086931 -2.1086931 -2.1086147 :EIG00016: -2.1086147 -2.1072259 -2.1072121 -1.3821287 -1.3257471 :EIG00021: -1.1458773 -1.1458773 -1.1418555 -1.1415661 -1.1415661 :EIG00026: -1.1167810 -0.4272319 -0.3423514 -0.0394858 -0.0394858 :EIG00031: -0.0339243 0.0031252 0.0696990 0.0696990 0.1104886 :EIG00036: 0.1569450 0.1958746 0.1958746 0.2385439 0.2829216 :EIG00041: 0.2829216 0.3504494 0.3763176 0.3987998 0.4224896 :EIG00046: 0.4224896 0.4448086 0.4999114 0.6153581 0.6153581 :EIG00051: 0.6699465 0.6775801 0.7194017 0.7197630 0.7792540 :EIG00056: 0.7975439 0.8166848 0.8668161 0.8668161 0.8747833 :EIG00061: 0.8778115 0.8778115 0.9235456 0.9293197 1.0158537 :EIG00066: 1.0246385 1.0246385 1.1679552 1.2417520 1.2549781 :EIG00071: 1.2549781 1.2788482 1.4461431 1.4484861 1.4514078 :EIG00076: 1.4514078 1.4624113 1.4624113 1.5028947 1.5633894 :EIG00081: 1.6045955 1.6794553 1.7255143 1.7284469 1.7284469 :EIG00086: 1.7944450 1.8118011 1.8118011 1.8269768 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181223 0.227196 2.00000000 :BAN00039: 39 0.206493 0.284430 2.00000000 :BAN00040: 40 0.227714 0.285119 2.00000000 :BAN00041: 41 0.262550 0.317172 2.00000000 :BAN00042: 42 0.284720 0.353024 2.00000000 :BAN00043: 43 0.288581 0.387961 2.00000000 :BAN00044: 44 0.291107 0.398807 2.00000000 :BAN00045: 45 0.347746 0.422975 1.91134319 :BAN00046: 46 0.347746 0.422975 1.87334097 :BAN00047: 47 0.377682 0.509004 0.11846889 :BAN00048: 48 0.377881 0.523359 0.09684695 :BAN00049: 49 0.469420 0.615358 0.00000000 :BAN00050: 50 0.469420 0.615358 0.00000000 :BAN00051: 51 0.658882 0.741088 0.00000000 :BAN00052: 52 0.675914 0.760156 0.00000000 :BAN00053: 53 0.716616 0.785594 0.00000000 Energy to separate low and high energystates: -0.11234 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89920 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49470 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059383 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3933 6.4421 6.1888 0.0280 2.1280 4.3142 0.0000 1.3093 1.2542 1.1955 2.4298 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4460 0.0731 -0.3787 0.0061 -0.6138 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3030 0.1666 0.3791 0.1998 6.1157 0.3308 0.0219 0.2472 :VZZ001: EFG INSIDE SPHERE 1 = 0.948522 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788712 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591410.0138 0.0103 0.5472 1.0441 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0840 -0.3475 0.0107 -0.5230 9.9573 -2.1087 0.0003 -2.3624 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1774 1.5807 0.2037 0.0565 0.3126 0.0101 0.3287 :VZZ002: EFG INSIDE SPHERE 2 = -4.397468 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892956 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0359 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5352 5.6114 -1.1426 0.0056 -0.9326 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0961 0.0965 0.0798 0.1783 0.1359 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.030369 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346785 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3415 0.0406 -1.1520 0.0117 -1.2818 0.0048 -1.3079 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1426 5.3196 0.0073 0.0096 0.1441 0.0019 0.1042 :VZZ004: EFG INSIDE SPHERE 4 = 1.324580 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.920461666 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3014633925 = 26.1761450499 sum_i Sigma_oo(i)*n(i)/2= 81.9333398806 *n/2= 81.927372411 :EORB -0.679996143128 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385251795 Ry :2S 001: 2S -59.310644621 Ry :2PP001: 2P* -51.012753091 Ry :2P 001: 2P -50.095338910 Ry :3S 001: 3S -5.978806275 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 617.623 0.000 0.000 -617.623 :1S 002: 1S -860.212069188 Ry :2S 002: 2S -108.345228262 Ry :2PP002: 2P* -96.701678678 Ry :2P 002: 2P -94.014407801 Ry :3S 002: 3S -13.102644745 Ry :3PP002: 3P* -9.191621587 Ry :3P 002: 3P -8.822585279 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.319 0.000 0.000 97.319 :1S 003: 1S -289.310851942 Ry :2S 003: 2S -29.514894909 Ry :2PP003: 2P* -23.843540538 Ry :2P 003: 2P -23.572504895 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777491466 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.973770 0.000000 14883.116983 14889.090753 :RTO002: 2 39.006092 0.000000 34991.542692 35030.548784 :RTO003: 3 61.133989 0.000000 6037.072203 6098.206192 :RTO004: 4 23.386961 0.000000 439.213039 462.600000 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8242551 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0584494 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878528 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929562 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467852 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8277487 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0588276 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7876588 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928712 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467681 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005405 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001736 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000657 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000126 :DIS : CHARGE DISTANCE ( 0.0005405 for atom 1 spin 1) 0.0001981 :BIG check (qbig,qrms,qtot) 0.180D-03 0.202D-03 0.198D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95723 DISTAN 0.0001457 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0002021 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.380D+01 :INFO : Number of Memory Steps 8 Skipping 359 :INFO : Reduction 1.0099 Expected 0.0197 Next 0.0195 All 1.0104 :INFO : Bounds 0.488D-01 0.200D+00 0.513D+01 0.488D-01 :DIRM : MEMORY 8/8 RESCALE 3.803 RED 1.010 PRED 0.020 NEXT 0.019 :INFO : DMIXM and Projections 0.488D-01 0.195D-01 :DIRP : |BROYD|= 0.284D-05 |PRATT|= 0.996D-04 ANGLE= 26.6 DEGREES :DIRB : |BROYD|= 0.127D-04 |PRATT|= 0.425D-03 ANGLE= 17.1 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8277485 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0588274 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7876589 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928713 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467681 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.908710 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 173.771 0.000 0.000 173.771 partial forces :FOR003: 3.ATOM 3.011 0.000 0.000 -3.011 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 173.771 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.011 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 173.771000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.011000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE843:843. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39278E+00 :EFG001: EFG = 0.96003 *10**21 V / m**2 V20 TOT/SRF= 0.83141 -0.02295 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48001 0.00000 0.00000 -0.48001 0.00000 0.00000 0.00000 -0.48001 0.00000 0.00000 -0.48001 0.00000 0.00000 0.00000 0.96003 0.00000 0.00000 0.96003 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17756E+00 :EFG002: EFG = -4.40489 *10**21 V / m**2 V20 TOT/SRF= -3.81475 -0.01410 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20245 0.00000 0.00000 2.20245 0.00000 0.00000 0.00000 2.20245 0.00000 0.00000 2.20245 0.00000 0.00000 0.00000 -4.40489 0.00000 0.00000 -4.40489 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10524E+00 :EFG003: EFG = -0.04754 *10**21 V / m**2 V20 TOT/SRF= -0.04117 -0.01091 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02377 0.00000 0.00000 0.02377 0.00000 0.00000 0.00000 0.02377 0.00000 0.00000 0.02377 0.00000 0.00000 0.00000 -0.04754 0.00000 0.00000 -0.04754 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51424E+00 :EFG004: EFG = 1.30459 *10**21 V / m**2 V20 TOT/SRF= 1.12981 -0.01518 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65230 0.00000 0.00000 -0.65230 0.00000 0.00000 0.00000 -0.65230 0.00000 0.00000 -0.65230 0.00000 0.00000 0.00000 1.30459 0.00000 0.00000 1.30459 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 791.407 0.000 0.000 791.407 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.334 0.000 0.000 -100.334 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4156615E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4156615E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3896822E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3896822E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312606E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312606E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104772E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104772E-01 :DEN : DENSITY INTEGRALS = -7306.519658 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51814 0.20488 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28689 -0.51814 -0.76876 v5,v5c,v5x -0.51996 0.20488 -0.72484 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14893 0.74861 -0.59968 v5,v5c,v5x 0.14893 0.74861 -0.59968 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4907605 -3.4907605 -3.4843704 -3.4843704 -3.4812606 :EIG00006: -3.4798480 -2.5415001 -2.5387546 -2.1100228 -2.1098591 :EIG00011: -2.1090584 -2.1090579 -2.1086932 -2.1086932 -2.1086149 :EIG00016: -2.1086149 -2.1072260 -2.1072122 -1.3821283 -1.3257467 :EIG00021: -1.1458769 -1.1458769 -1.1418552 -1.1415658 -1.1415658 :EIG00026: -1.1167806 -0.4272322 -0.3423516 -0.0394853 -0.0394853 :EIG00031: -0.0339239 0.0031256 0.0696994 0.0696994 0.1104884 :EIG00036: 0.1569447 0.1958743 0.1958743 0.2385435 0.2829213 :EIG00041: 0.2829213 0.3504493 0.3763175 0.3987995 0.4224893 :EIG00046: 0.4224893 0.4448083 0.4999114 0.6153581 0.6153581 :EIG00051: 0.6699465 0.6775803 0.7194015 0.7197631 0.7792543 :EIG00056: 0.7975441 0.8166851 0.8668163 0.8668163 0.8747835 :EIG00061: 0.8778117 0.8778117 0.9235457 0.9293195 1.0158538 :EIG00066: 1.0246385 1.0246385 1.1679552 1.2417519 1.2549781 :EIG00071: 1.2549781 1.2788485 1.4461429 1.4484859 1.4514077 :EIG00076: 1.4514077 1.4624114 1.4624114 1.5028947 1.5633893 :EIG00081: 1.6045955 1.6794555 1.7255143 1.7284469 1.7284469 :EIG00086: 1.7944454 1.8118011 1.8118011 1.8269767 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181223 0.227196 2.00000000 :BAN00039: 39 0.206493 0.284429 2.00000000 :BAN00040: 40 0.227714 0.285119 2.00000000 :BAN00041: 41 0.262550 0.317172 2.00000000 :BAN00042: 42 0.284720 0.353023 2.00000000 :BAN00043: 43 0.288580 0.387961 2.00000000 :BAN00044: 44 0.291107 0.398807 2.00000000 :BAN00045: 45 0.347746 0.422975 1.91134318 :BAN00046: 46 0.347746 0.422975 1.87334121 :BAN00047: 47 0.377682 0.509004 0.11846867 :BAN00048: 48 0.377881 0.523359 0.09684694 :BAN00049: 49 0.469420 0.615358 0.00000000 :BAN00050: 50 0.469420 0.615358 0.00000000 :BAN00051: 51 0.658882 0.741088 0.00000000 :BAN00052: 52 0.675914 0.760156 0.00000000 :BAN00053: 53 0.716616 0.785594 0.00000000 Energy to separate low and high energystates: -0.11234 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89919 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49470 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059384 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3933 6.4421 6.1888 0.0280 2.1280 4.3142 0.0000 1.3093 1.2542 1.1955 2.4298 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4460 0.0731 -0.3787 0.0061 -0.6138 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3030 0.1666 0.3791 0.1998 6.1157 0.3308 0.0219 0.2472 :VZZ001: EFG INSIDE SPHERE 1 = 0.948564 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788712 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591410.0138 0.0103 0.5472 1.0441 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0840 -0.3475 0.0107 -0.5230 9.9573 -2.1087 0.0003 -2.3624 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1774 1.5807 0.2037 0.0565 0.3126 0.0101 0.3287 :VZZ002: EFG INSIDE SPHERE 2 = -4.397462 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892956 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0359 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5352 5.6114 -1.1426 0.0056 -0.9326 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0961 0.0965 0.0798 0.1782 0.1359 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.030367 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346785 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3415 0.0406 -1.1520 0.0117 -1.2818 0.0048 -1.3079 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1425 5.3196 0.0073 0.0096 0.1441 0.0019 0.1042 :VZZ004: EFG INSIDE SPHERE 4 = 1.324585 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.920461213 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3014633925 = 26.1761450499 sum_i Sigma_oo(i)*n(i)/2= 81.9333398806 *n/2= 81.927372411 :EORB -0.679996143128 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385251471 Ry :2S 001: 2S -59.310644387 Ry :2PP001: 2P* -51.012752841 Ry :2P 001: 2P -50.095338661 Ry :3S 001: 3S -5.978806410 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 617.630 0.000 0.000 -617.630 :1S 002: 1S -860.212069392 Ry :2S 002: 2S -108.345228456 Ry :2PP002: 2P* -96.701678874 Ry :2P 002: 2P -94.014407997 Ry :3S 002: 3S -13.102644907 Ry :3PP002: 3P* -9.191621750 Ry :3P 002: 3P -8.822585442 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.321 0.000 0.000 97.321 :1S 003: 1S -289.310851487 Ry :2S 003: 2S -29.514894490 Ry :2PP003: 2P* -23.843540115 Ry :2P 003: 2P -23.572504472 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777491076 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.973772 0.000000 14883.116976 14889.090748 :RTO002: 2 39.006094 0.000000 34991.542688 35030.548782 :RTO003: 3 61.133988 0.000000 6037.072203 6098.206191 :RTO004: 4 23.386961 0.000000 439.213039 462.600000 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8242541 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0584504 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878528 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929559 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467850 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8277485 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0588274 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7876589 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928713 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467681 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005387 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001735 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000654 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000125 :DIS : CHARGE DISTANCE ( 0.0005387 for atom 1 spin 1) 0.0001975 :BIG check (qbig,qrms,qtot) 0.180D-03 0.201D-03 0.198D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95723 DISTAN 0.0001454 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0002017 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.399D+01 :INFO : Number of Memory Steps 8 Skipping 360 :INFO : Reduction 0.9980 Expected 0.0195 Next 0.2478 All 0.9979 :INFO : Bounds 0.489D-01 0.200D+00 0.404D+00 0.489D-01 :DIRM : MEMORY 8/8 RESCALE 3.995 RED 0.998 PRED 0.019 NEXT 0.248 :INFO : DMIXM and Projections 0.489D-01 0.248D+00 :DIRP : |BROYD|= 0.106D-02 |PRATT|= 0.105D-03 ANGLE= 23.4 DEGREES :DIRB : |BROYD|= 0.537D-02 |PRATT|= 0.426D-03 ANGLE= 18.5 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8276809 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0587546 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877332 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929001 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467717 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.908711 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 173.777 0.000 0.000 173.777 partial forces :FOR003: 3.ATOM 3.013 0.000 0.000 -3.013 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 173.777 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.013 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 173.777000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.013000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE844:844. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39259E+00 :EFG001: EFG = 0.94016 *10**21 V / m**2 V20 TOT/SRF= 0.81420 -0.02316 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.47008 0.00000 0.00000 -0.47008 0.00000 0.00000 0.00000 -0.47008 0.00000 0.00000 -0.47008 0.00000 0.00000 0.00000 0.94016 0.00000 0.00000 0.94016 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17752E+00 :EFG002: EFG = -4.39311 *10**21 V / m**2 V20 TOT/SRF= -3.80454 -0.01405 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19655 0.00000 0.00000 2.19655 0.00000 0.00000 0.00000 2.19655 0.00000 0.00000 2.19655 0.00000 0.00000 0.00000 -4.39311 0.00000 0.00000 -4.39311 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10533E+00 :EFG003: EFG = -0.04533 *10**21 V / m**2 V20 TOT/SRF= -0.03925 -0.01080 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02266 0.00000 0.00000 0.02266 0.00000 0.00000 0.00000 0.02266 0.00000 0.00000 0.02266 0.00000 0.00000 0.00000 -0.04533 0.00000 0.00000 -0.04533 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51434E+00 :EFG004: EFG = 1.30469 *10**21 V / m**2 V20 TOT/SRF= 1.12989 -0.01519 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65234 0.00000 0.00000 -0.65234 0.00000 0.00000 0.00000 -0.65234 0.00000 0.00000 -0.65234 0.00000 0.00000 0.00000 1.30469 0.00000 0.00000 1.30469 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 795.855 0.000 0.000 795.855 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.706 0.000 0.000 -100.706 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153001E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153001E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3895326E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3895326E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312473E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312473E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104807E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104807E-01 :DEN : DENSITY INTEGRALS = -7306.524582 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51837 0.20498 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28711 -0.51837 -0.76874 v5,v5c,v5x -0.51985 0.20498 -0.72484 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14893 0.74860 -0.59967 v5,v5c,v5x 0.14893 0.74860 -0.59967 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4908190 -3.4908190 -3.4844281 -3.4844281 -3.4812654 :EIG00006: -3.4798526 -2.5414031 -2.5386578 -2.1100268 -2.1098631 :EIG00011: -2.1090627 -2.1090623 -2.1087001 -2.1087001 -2.1086218 :EIG00016: -2.1086218 -2.1072337 -2.1072198 -1.3820250 -1.3256414 :EIG00021: -1.1457766 -1.1457766 -1.1417705 -1.1414653 -1.1414653 :EIG00026: -1.1166940 -0.4273108 -0.3423895 -0.0393814 -0.0393814 :EIG00031: -0.0338386 0.0032302 0.0698031 0.0698031 0.1104414 :EIG00036: 0.1568593 0.1958114 0.1958114 0.2384382 0.2828557 :EIG00041: 0.2828557 0.3504127 0.3763079 0.3987059 0.4224326 :EIG00046: 0.4224326 0.4447325 0.4999155 0.6153573 0.6153573 :EIG00051: 0.6699281 0.6776346 0.7193534 0.7198083 0.7793516 :EIG00056: 0.7976144 0.8167803 0.8668582 0.8668582 0.8748379 :EIG00061: 0.8778725 0.8778725 0.9235861 0.9292857 1.0158728 :EIG00066: 1.0246276 1.0246276 1.1679483 1.2417405 1.2549796 :EIG00071: 1.2549796 1.2789174 1.4460972 1.4484397 1.4513665 :EIG00076: 1.4513665 1.4624445 1.4624445 1.5029183 1.5633500 :EIG00081: 1.6046026 1.6794951 1.7254916 1.7284452 1.7284452 :EIG00086: 1.7945417 1.8117966 1.8117966 1.8269579 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181150 0.227151 2.00000000 :BAN00039: 39 0.206432 0.284390 2.00000000 :BAN00040: 40 0.227638 0.285107 2.00000000 :BAN00041: 41 0.262481 0.317089 2.00000000 :BAN00042: 42 0.284627 0.352981 2.00000000 :BAN00043: 43 0.288521 0.387954 2.00000000 :BAN00044: 44 0.291038 0.398713 2.00000000 :BAN00045: 45 0.347696 0.422918 1.91133146 :BAN00046: 46 0.347696 0.422918 1.87342061 :BAN00047: 47 0.377631 0.508984 0.11839435 :BAN00048: 48 0.377830 0.523331 0.09685357 :BAN00049: 49 0.469370 0.615357 0.00000000 :BAN00050: 50 0.469370 0.615357 0.00000000 :BAN00051: 51 0.658941 0.741106 0.00000000 :BAN00052: 52 0.675969 0.760188 0.00000000 :BAN00053: 53 0.716574 0.785631 0.00000000 Energy to separate low and high energystates: -0.11224 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89914 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49465 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059736 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4422 6.1890 0.0280 2.1280 4.3142 0.0000 1.3093 1.2545 1.1955 2.4297 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4461 0.0731 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1665 0.3791 0.1998 6.1159 0.3307 0.0219 0.2472 :VZZ001: EFG INSIDE SPHERE 1 = 0.963595 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788625 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1710 1.591310.0138 0.0104 0.5472 1.0441 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0840 -0.3476 0.0107 -0.5227 9.9573 -2.1087 0.0003 -2.3621 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1773 1.5806 0.2037 0.0565 0.3125 0.0101 0.3286 :VZZ002: EFG INSIDE SPHERE 2 = -4.395913 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892875 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0359 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1425 0.0056 -0.9327 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0799 0.1782 0.1358 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.029655 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346747 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3414 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1425 5.3196 0.0074 0.0096 0.1440 0.0019 0.1042 :VZZ004: EFG INSIDE SPHERE 4 = 1.325309 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.919634555 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3014633925 = 26.1761450499 sum_i Sigma_oo(i)*n(i)/2= 81.9333398806 *n/2= 81.927372411 :EORB -0.679996143128 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385144510 Ry :2S 001: 2S -59.310556372 Ry :2PP001: 2P* -51.012660668 Ry :2P 001: 2P -50.095246898 Ry :3S 001: 3S -5.978838187 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 620.223 0.000 0.000 -620.223 :1S 002: 1S -860.212083264 Ry :2S 002: 2S -108.345239839 Ry :2PP002: 2P* -96.701690968 Ry :2P 002: 2P -94.014420006 Ry :3S 002: 3S -13.102648584 Ry :3PP002: 3P* -9.191625767 Ry :3P 002: 3P -8.822589475 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.451 0.000 0.000 97.451 :1S 003: 1S -289.310738332 Ry :2S 003: 2S -29.514786994 Ry :2PP003: 2P* -23.843431992 Ry :2P 003: 2P -23.572396391 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777394582 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.974755 0.000000 14883.115623 14889.090378 :RTO002: 2 39.006342 0.000000 34991.542911 35030.549254 :RTO003: 3 61.133583 0.000000 6037.072076 6098.205659 :RTO004: 4 23.386930 0.000000 439.213047 462.599976 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8239619 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0588026 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877652 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928749 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467474 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8276809 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0587546 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877332 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929001 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467717 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000607 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000415 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000216 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000427 :DIS : CHARGE DISTANCE ( 0.0000607 for atom 1 spin 1) 0.0000416 :BIG check (qbig,qrms,qtot) 0.202D-04 0.310D-04 0.416D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95700 DISTAN 0.0000664 :CHARG: CLM CHARGE TOTAL 4.31734 DISTAN 0.0000612 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.388D+01 :INFO : Number of Memory Steps 8 Skipping 361 :INFO : Reduction 0.3877 Expected 0.2478 Next 0.8877 All 0.3142 :INFO : Bounds 0.977D-01 0.200D+00 0.113D+00 0.977D-01 :DIRM : MEMORY 8/8 RESCALE 3.878 RED 0.388 PRED 0.248 NEXT 0.888 :INFO : DMIXM and Projections 0.977D-01 0.888D+00 :DIRP : |BROYD|= 0.216D-03 |PRATT|= 0.928D-04 ANGLE= 32.4 DEGREES :DIRB : |BROYD|= 0.990D-03 |PRATT|= 0.267D-03 ANGLE= 42.2 DEGREES MSEC1 MIXING SCHEME WITH 0.098 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8276597 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0587557 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877432 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929006 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467706 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.908795 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.632 0.000 0.000 175.632 partial forces :FOR003: 3.ATOM 3.255 0.000 0.000 -3.255 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.632 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.255 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.632000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.255000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE845:845. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39258E+00 :EFG001: EFG = 0.93500 *10**21 V / m**2 V20 TOT/SRF= 0.80973 -0.02319 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.46750 0.00000 0.00000 -0.46750 0.00000 0.00000 0.00000 -0.46750 0.00000 0.00000 -0.46750 0.00000 0.00000 0.00000 0.93500 0.00000 0.00000 0.93500 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17752E+00 :EFG002: EFG = -4.39177 *10**21 V / m**2 V20 TOT/SRF= -3.80339 -0.01403 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19589 0.00000 0.00000 2.19589 0.00000 0.00000 0.00000 2.19589 0.00000 0.00000 2.19589 0.00000 0.00000 0.00000 -4.39177 0.00000 0.00000 -4.39177 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10533E+00 :EFG003: EFG = -0.04484 *10**21 V / m**2 V20 TOT/SRF= -0.03883 -0.01078 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02242 0.00000 0.00000 0.02242 0.00000 0.00000 0.00000 0.02242 0.00000 0.00000 0.02242 0.00000 0.00000 0.00000 -0.04484 0.00000 0.00000 -0.04484 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51434E+00 :EFG004: EFG = 1.30484 *10**21 V / m**2 V20 TOT/SRF= 1.13002 -0.01520 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65242 0.00000 0.00000 -0.65242 0.00000 0.00000 0.00000 -0.65242 0.00000 0.00000 -0.65242 0.00000 0.00000 0.00000 1.30484 0.00000 0.00000 1.30484 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 795.833 0.000 0.000 795.833 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.598 0.000 0.000 -100.598 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4152089E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4152089E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3895008E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3895008E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312427E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312427E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104828E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104828E-01 :DEN : DENSITY INTEGRALS = -7306.525743 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51838 0.20498 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28712 -0.51838 -0.76874 v5,v5c,v5x -0.51986 0.20498 -0.72484 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14893 0.74860 -0.59967 v5,v5c,v5x 0.14893 0.74860 -0.59967 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4908104 -3.4908104 -3.4844194 -3.4844194 -3.4812418 :EIG00006: -3.4798290 -2.5414031 -2.5386578 -2.1100198 -2.1098561 :EIG00011: -2.1090559 -2.1090554 -2.1086941 -2.1086941 -2.1086157 :EIG00016: -2.1086157 -2.1072278 -2.1072140 -1.3820256 -1.3256419 :EIG00021: -1.1457759 -1.1457759 -1.1417717 -1.1414646 -1.1414646 :EIG00026: -1.1166952 -0.4273093 -0.3423857 -0.0393823 -0.0393823 :EIG00031: -0.0338386 0.0032305 0.0698025 0.0698025 0.1104435 :EIG00036: 0.1568584 0.1958200 0.1958200 0.2384403 0.2828623 :EIG00041: 0.2828623 0.3504279 0.3763206 0.3987088 0.4224415 :EIG00046: 0.4224415 0.4447383 0.4999172 0.6153668 0.6153668 :EIG00051: 0.6699288 0.6776393 0.7193551 0.7198123 0.7793527 :EIG00056: 0.7976150 0.8167818 0.8668576 0.8668576 0.8748390 :EIG00061: 0.8778730 0.8778730 0.9235862 0.9292894 1.0158768 :EIG00066: 1.0246281 1.0246281 1.1679472 1.2417415 1.2549801 :EIG00071: 1.2549801 1.2789170 1.4461008 1.4484422 1.4513671 :EIG00076: 1.4513671 1.4624463 1.4624463 1.5029208 1.5633500 :EIG00081: 1.6046010 1.6794991 1.7254919 1.7284465 1.7284465 :EIG00086: 1.7945399 1.8117977 1.8117977 1.8269617 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181153 0.227155 2.00000000 :BAN00039: 39 0.206440 0.284399 2.00000000 :BAN00040: 40 0.227644 0.285112 2.00000000 :BAN00041: 41 0.262486 0.317095 2.00000000 :BAN00042: 42 0.284631 0.352996 2.00000000 :BAN00043: 43 0.288531 0.387966 2.00000000 :BAN00044: 44 0.291036 0.398716 2.00000000 :BAN00045: 45 0.347707 0.422926 1.91132177 :BAN00046: 46 0.347707 0.422926 1.87341329 :BAN00047: 47 0.377645 0.508991 0.11838244 :BAN00048: 48 0.377844 0.523337 0.09686734 :BAN00049: 49 0.469380 0.615367 0.00000000 :BAN00050: 50 0.469380 0.615367 0.00000000 :BAN00051: 51 0.658945 0.741109 0.00000000 :BAN00052: 52 0.675974 0.760189 0.00000000 :BAN00053: 53 0.716575 0.785632 0.00000000 Energy to separate low and high energystates: -0.11224 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89915 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49460 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.060517 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3933 6.4421 6.1899 0.0280 2.1280 4.3141 0.0000 1.3098 1.2535 1.1989 2.4277 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4461 0.0731 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3030 0.1663 0.3790 0.1996 6.1168 0.3307 0.0219 0.2471 :VZZ001: EFG INSIDE SPHERE 1 = 1.018142 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788504 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591210.0137 0.0104 0.5472 1.0441 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0840 -0.3476 0.0107 -0.5227 9.9573 -2.1087 0.0003 -2.3621 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1773 1.5806 0.2037 0.0564 0.3125 0.0101 0.3285 :VZZ002: EFG INSIDE SPHERE 2 = -4.392714 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892832 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1837 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1425 0.0056 -0.9327 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0963 0.0965 0.0800 0.1782 0.1360 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.030037 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346739 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3414 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1426 5.3196 0.0073 0.0096 0.1441 0.0019 0.1042 :VZZ004: EFG INSIDE SPHERE 4 = 1.325189 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.919175156 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.294130614 = 26.175601194 sum_i Sigma_oo(i)*n(i)/2= 81.9298903078 *n/2= 81.958393135 :EORB -0.685634004498 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385121654 Ry :2S 001: 2S -59.310530687 Ry :2PP001: 2P* -51.012635137 Ry :2P 001: 2P -50.095221357 Ry :3S 001: 3S -5.978823531 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 620.227 0.000 0.000 -620.227 :1S 002: 1S -860.212079271 Ry :2S 002: 2S -108.345235605 Ry :2PP002: 2P* -96.701686838 Ry :2P 002: 2P -94.014415863 Ry :3S 002: 3S -13.102642072 Ry :3PP002: 3P* -9.191619271 Ry :3P 002: 3P -8.822582946 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.386 0.000 0.000 97.386 :1S 003: 1S -289.310740866 Ry :2S 003: 2S -29.514788408 Ry :2PP003: 2P* -23.843433535 Ry :2P 003: 2P -23.572397926 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777390367 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.973531 0.000000 14883.115490 14889.089021 :RTO002: 2 39.004422 0.000000 34991.543376 35030.547797 :RTO003: 3 61.133692 0.000000 6037.072037 6098.205728 :RTO004: 4 23.386917 0.000000 439.213039 462.599955 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8227471 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0595834 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7876440 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928314 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467385 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8276597 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0587557 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877432 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929006 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467706 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007612 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000855 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000520 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000375 :DIS : CHARGE DISTANCE ( 0.0007612 for atom 1 spin 1) 0.0002341 :BIG check (qbig,qrms,qtot) 0.254D-03 0.272D-03 0.234D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95692 DISTAN 0.0001413 :CHARG: CLM CHARGE TOTAL 4.31734 DISTAN 0.0002957 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.394D+01 :INFO : Number of Memory Steps 8 Skipping 362 :INFO : Reduction 3.7320 Expected 0.8877 Next 0.1784 All 4.5828 :INFO : Bounds 0.489D-01 0.200D+00 0.561D+00 0.489D-01 :DIRM : MEMORY 8/8 RESCALE 3.939 RED 3.732 PRED 0.888 NEXT 0.178 :INFO : DMIXM and Projections 0.489D-01 0.178D+00 :DIRP : |BROYD|= 0.746D-04 |PRATT|= 0.100D-03 ANGLE= 71.8 DEGREES :DIRB : |BROYD|= 0.431D-03 |PRATT|= 0.614D-03 ANGLE= 37.4 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8276535 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0587491 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877483 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929038 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467720 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.914406 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.606 0.000 0.000 175.606 partial forces :FOR003: 3.ATOM 3.212 0.000 0.000 -3.212 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.606 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.212 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.606000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.212000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE846:846. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39256E+00 :EFG001: EFG = 0.93413 *10**21 V / m**2 V20 TOT/SRF= 0.80898 -0.02321 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.46707 0.00000 0.00000 -0.46707 0.00000 0.00000 0.00000 -0.46707 0.00000 0.00000 -0.46707 0.00000 0.00000 0.00000 0.93413 0.00000 0.00000 0.93413 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17752E+00 :EFG002: EFG = -4.39063 *10**21 V / m**2 V20 TOT/SRF= -3.80240 -0.01403 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19531 0.00000 0.00000 2.19531 0.00000 0.00000 0.00000 2.19531 0.00000 0.00000 2.19531 0.00000 0.00000 0.00000 -4.39063 0.00000 0.00000 -4.39063 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10534E+00 :EFG003: EFG = -0.04474 *10**21 V / m**2 V20 TOT/SRF= -0.03875 -0.01077 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02237 0.00000 0.00000 0.02237 0.00000 0.00000 0.00000 0.02237 0.00000 0.00000 0.02237 0.00000 0.00000 0.00000 -0.04474 0.00000 0.00000 -0.04474 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51435E+00 :EFG004: EFG = 1.30483 *10**21 V / m**2 V20 TOT/SRF= 1.13001 -0.01520 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65241 0.00000 0.00000 -0.65241 0.00000 0.00000 0.00000 -0.65241 0.00000 0.00000 -0.65241 0.00000 0.00000 0.00000 1.30483 0.00000 0.00000 1.30483 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 796.378 0.000 0.000 796.378 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.685 0.000 0.000 -100.685 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4151960E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4151960E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3894948E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3894948E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312404E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312404E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104824E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104824E-01 :DEN : DENSITY INTEGRALS = -7306.526261 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51840 0.20499 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28715 -0.51840 -0.76874 v5,v5c,v5x -0.51984 0.20499 -0.72484 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14893 0.74860 -0.59967 v5,v5c,v5x 0.14893 0.74860 -0.59967 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4908136 -3.4908136 -3.4844226 -3.4844226 -3.4812446 :EIG00006: -3.4798318 -2.5413921 -2.5386468 -2.1100233 -2.1098596 :EIG00011: -2.1090594 -2.1090590 -2.1086976 -2.1086976 -2.1086193 :EIG00016: -2.1086193 -2.1072314 -2.1072176 -1.3820125 -1.3256284 :EIG00021: -1.1457646 -1.1457646 -1.1417619 -1.1414533 -1.1414533 :EIG00026: -1.1166849 -0.4273191 -0.3423915 -0.0393690 -0.0393690 :EIG00031: -0.0338278 0.0032435 0.0698158 0.0698158 0.1104382 :EIG00036: 0.1568508 0.1958122 0.1958122 0.2384318 0.2828541 :EIG00041: 0.2828541 0.3504225 0.3763185 0.3987023 0.4224349 :EIG00046: 0.4224349 0.4447335 0.4999177 0.6153655 0.6153655 :EIG00051: 0.6699262 0.6776447 0.7193507 0.7198163 0.7793636 :EIG00056: 0.7976229 0.8167923 0.8668626 0.8668626 0.8748450 :EIG00061: 0.8778798 0.8778798 0.9235911 0.9292851 1.0158778 :EIG00066: 1.0246270 1.0246270 1.1679473 1.2417402 1.2549803 :EIG00071: 1.2549803 1.2789251 1.4460950 1.4484356 1.4513625 :EIG00076: 1.4513625 1.4624499 1.4624499 1.5029232 1.5633457 :EIG00081: 1.6046023 1.6795029 1.7254892 1.7284458 1.7284458 :EIG00086: 1.7945521 1.8117970 1.8117970 1.8269583 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181144 0.227150 2.00000000 :BAN00039: 39 0.206433 0.284395 2.00000000 :BAN00040: 40 0.227635 0.285111 2.00000000 :BAN00041: 41 0.262479 0.317088 2.00000000 :BAN00042: 42 0.284622 0.352990 2.00000000 :BAN00043: 43 0.288525 0.387965 2.00000000 :BAN00044: 44 0.291029 0.398710 2.00000000 :BAN00045: 45 0.347702 0.422920 1.91132755 :BAN00046: 46 0.347702 0.422920 1.87342416 :BAN00047: 47 0.377639 0.508989 0.11838052 :BAN00048: 48 0.377839 0.523334 0.09686778 :BAN00049: 49 0.469375 0.615365 0.00000000 :BAN00050: 50 0.469375 0.615365 0.00000000 :BAN00051: 51 0.658951 0.741111 0.00000000 :BAN00052: 52 0.675979 0.760192 0.00000000 :BAN00053: 53 0.716570 0.785636 0.00000000 Energy to separate low and high energystates: -0.11223 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89914 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49459 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.060543 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3933 6.4421 6.1899 0.0280 2.1280 4.3142 0.0000 1.3098 1.2535 1.1989 2.4277 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4461 0.0731 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3030 0.1663 0.3790 0.1996 6.1168 0.3307 0.0219 0.2471 :VZZ001: EFG INSIDE SPHERE 1 = 1.018112 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788502 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591210.0137 0.0104 0.5472 1.0441 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0840 -0.3476 0.0107 -0.5226 9.9573 -2.1087 0.0003 -2.3620 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1773 1.5805 0.2037 0.0564 0.3125 0.0101 0.3285 :VZZ002: EFG INSIDE SPHERE 2 = -4.392458 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892823 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1837 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1425 0.0056 -0.9327 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0964 0.0965 0.0800 0.1781 0.1360 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.029973 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346733 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1426 5.3196 0.0074 0.0096 0.1441 0.0019 0.1042 :VZZ004: EFG INSIDE SPHERE 4 = 1.325300 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.919092594 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.294130614 = 26.175601194 sum_i Sigma_oo(i)*n(i)/2= 81.9298903078 *n/2= 81.958393135 :EORB -0.685634004498 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385105936 Ry :2S 001: 2S -59.310517928 Ry :2PP001: 2P* -51.012621783 Ry :2P 001: 2P -50.095208061 Ry :3S 001: 3S -5.978825605 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 620.546 0.000 0.000 -620.546 :1S 002: 1S -860.212084029 Ry :2S 002: 2S -108.345239906 Ry :2PP002: 2P* -96.701691238 Ry :2P 002: 2P -94.014420251 Ry :3S 002: 3S -13.102645435 Ry :3PP002: 3P* -9.191622666 Ry :3P 002: 3P -8.822586341 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.425 0.000 0.000 97.425 :1S 003: 1S -289.310727234 Ry :2S 003: 2S -29.514775725 Ry :2PP003: 2P* -23.843420746 Ry :2P 003: 2P -23.572385144 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777378432 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.973630 0.000000 14883.115338 14889.088968 :RTO002: 2 39.004490 0.000000 34991.543494 35030.547984 :RTO003: 3 61.133645 0.000000 6037.072007 6098.205652 :RTO004: 4 23.386913 0.000000 439.213040 462.599953 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8227275 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0596089 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7876420 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928229 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467334 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8276535 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0587491 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877483 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929038 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467720 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007430 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000900 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000609 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000447 :DIS : CHARGE DISTANCE ( 0.0007430 for atom 1 spin 1) 0.0002347 :BIG check (qbig,qrms,qtot) 0.248D-03 0.266D-03 0.235D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95690 DISTAN 0.0001407 :CHARG: CLM CHARGE TOTAL 4.31734 DISTAN 0.0002854 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.401D+01 :INFO : Number of Memory Steps 8 Skipping 363 :INFO : Reduction 0.9804 Expected 0.1784 Next 0.1218 All 0.9661 :INFO : Bounds 0.506D-01 0.200D+00 0.821D+00 0.506D-01 :DIRM : MEMORY 8/8 RESCALE 4.007 RED 0.980 PRED 0.178 NEXT 0.122 :INFO : DMIXM and Projections 0.506D-01 0.122D+00 :DIRP : |BROYD|= 0.218D-03 |PRATT|= 0.105D-03 ANGLE= 81.9 DEGREES :DIRB : |BROYD|= 0.936D-03 |PRATT|= 0.614D-03 ANGLE= 128.1 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8276705 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0587525 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877508 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928969 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467645 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.914413 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.832 0.000 0.000 175.832 partial forces :FOR003: 3.ATOM 3.260 0.000 0.000 -3.260 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.832 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.260 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.832000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.260000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE847:847. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39260E+00 :EFG001: EFG = 0.93004 *10**21 V / m**2 V20 TOT/SRF= 0.80544 -0.02323 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.46502 0.00000 0.00000 -0.46502 0.00000 0.00000 0.00000 -0.46502 0.00000 0.00000 -0.46502 0.00000 0.00000 0.00000 0.93004 0.00000 0.00000 0.93004 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17754E+00 :EFG002: EFG = -4.39294 *10**21 V / m**2 V20 TOT/SRF= -3.80440 -0.01399 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19647 0.00000 0.00000 2.19647 0.00000 0.00000 0.00000 2.19647 0.00000 0.00000 2.19647 0.00000 0.00000 0.00000 -4.39294 0.00000 0.00000 -4.39294 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10532E+00 :EFG003: EFG = -0.04430 *10**21 V / m**2 V20 TOT/SRF= -0.03837 -0.01078 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02215 0.00000 0.00000 0.02215 0.00000 0.00000 0.00000 0.02215 0.00000 0.00000 0.02215 0.00000 0.00000 0.00000 -0.04430 0.00000 0.00000 -0.04430 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51432E+00 :EFG004: EFG = 1.30495 *10**21 V / m**2 V20 TOT/SRF= 1.13012 -0.01521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65248 0.00000 0.00000 -0.65248 0.00000 0.00000 0.00000 -0.65248 0.00000 0.00000 -0.65248 0.00000 0.00000 0.00000 1.30495 0.00000 0.00000 1.30495 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 795.003 0.000 0.000 795.003 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.319 0.000 0.000 -100.319 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4150980E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4150980E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3894647E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3894647E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312494E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312494E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104871E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104871E-01 :DEN : DENSITY INTEGRALS = -7306.524885 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51839 0.20495 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28712 -0.51839 -0.76874 v5,v5c,v5x -0.51988 0.20495 -0.72484 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14893 0.74860 -0.59967 v5,v5c,v5x 0.14893 0.74860 -0.59967 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4908305 -3.4908305 -3.4844396 -3.4844396 -3.4812361 :EIG00006: -3.4798233 -2.5414150 -2.5386696 -2.1100029 -2.1098392 :EIG00011: -2.1090390 -2.1090386 -2.1086785 -2.1086785 -2.1086002 :EIG00016: -2.1086002 -2.1072127 -2.1071989 -1.3820453 -1.3256626 :EIG00021: -1.1457875 -1.1457875 -1.1417833 -1.1414761 -1.1414761 :EIG00026: -1.1167077 -0.4272951 -0.3423733 -0.0394027 -0.0394027 :EIG00031: -0.0338549 0.0032117 0.0697820 0.0697820 0.1104469 :EIG00036: 0.1568543 0.1958274 0.1958274 0.2384280 0.2828719 :EIG00041: 0.2828719 0.3504339 0.3763228 0.3986904 0.4224451 :EIG00046: 0.4224451 0.4447187 0.4999152 0.6153706 0.6153706 :EIG00051: 0.6699337 0.6776359 0.7193528 0.7198128 0.7793417 :EIG00056: 0.7976062 0.8167721 0.8668511 0.8668511 0.8748334 :EIG00061: 0.8778667 0.8778667 0.9235792 0.9292948 1.0158807 :EIG00066: 1.0246281 1.0246281 1.1679422 1.2417424 1.2549797 :EIG00071: 1.2549797 1.2789071 1.4461077 1.4484552 1.4513711 :EIG00076: 1.4513711 1.4624429 1.4624429 1.5029193 1.5633533 :EIG00081: 1.6045975 1.6794981 1.7254954 1.7284492 1.7284492 :EIG00086: 1.7945213 1.8117986 1.8117986 1.8269709 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181164 0.227164 2.00000000 :BAN00039: 39 0.206448 0.284401 2.00000000 :BAN00040: 40 0.227647 0.285112 2.00000000 :BAN00041: 41 0.262491 0.317087 2.00000000 :BAN00042: 42 0.284631 0.353000 2.00000000 :BAN00043: 43 0.288531 0.387968 2.00000000 :BAN00044: 44 0.291041 0.398698 2.00000000 :BAN00045: 45 0.347707 0.422930 1.91130586 :BAN00046: 46 0.347707 0.422930 1.87343456 :BAN00047: 47 0.377645 0.508990 0.11838602 :BAN00048: 48 0.377844 0.523336 0.09688359 :BAN00049: 49 0.469372 0.615371 0.00000000 :BAN00050: 50 0.469372 0.615371 0.00000000 :BAN00051: 51 0.658943 0.741108 0.00000000 :BAN00052: 52 0.675971 0.760187 0.00000000 :BAN00053: 53 0.716585 0.785627 0.00000000 Energy to separate low and high energystates: -0.11226 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89914 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49459 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.060598 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3933 6.4421 6.1900 0.0280 2.1280 4.3141 0.0000 1.3098 1.2536 1.1990 2.4277 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4461 0.0731 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3030 0.1663 0.3790 0.1996 6.1169 0.3307 0.0219 0.2471 :VZZ001: EFG INSIDE SPHERE 1 = 1.025903 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788459 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591210.0137 0.0104 0.5472 1.0441 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0840 -0.3476 0.0107 -0.5227 9.9573 -2.1087 0.0003 -2.3621 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1773 1.5805 0.2038 0.0564 0.3125 0.0101 0.3285 :VZZ002: EFG INSIDE SPHERE 2 = -4.393086 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892835 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1837 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1425 0.0056 -0.9327 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0963 0.0965 0.0800 0.1782 0.1360 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.030027 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346747 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3414 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1426 5.3196 0.0073 0.0096 0.1441 0.0019 0.1042 :VZZ004: EFG INSIDE SPHERE 4 = 1.324976 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.919414538 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.294130614 = 26.175601194 sum_i Sigma_oo(i)*n(i)/2= 81.9298903078 *n/2= 81.958393135 :EORB -0.685634004498 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385167290 Ry :2S 001: 2S -59.310569410 Ry :2PP001: 2P* -51.012675122 Ry :2P 001: 2P -50.095261224 Ry :3S 001: 3S -5.978836587 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 619.729 0.000 0.000 -619.729 :1S 002: 1S -860.212059260 Ry :2S 002: 2S -108.345217263 Ry :2PP002: 2P* -96.701668224 Ry :2P 002: 2P -94.014397284 Ry :3S 002: 3S -13.102626064 Ry :3PP002: 3P* -9.191603245 Ry :3P 002: 3P -8.822566944 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.248 0.000 0.000 97.248 :1S 003: 1S -289.310759321 Ry :2S 003: 2S -29.514804266 Ry :2PP003: 2P* -23.843449686 Ry :2P 003: 2P -23.572414057 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777407161 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.973486 0.000000 14883.115672 14889.089158 :RTO002: 2 39.004174 0.000000 34991.542801 35030.546975 :RTO003: 3 61.133738 0.000000 6037.072142 6098.205880 :RTO004: 4 23.386918 0.000000 439.213036 462.599953 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8226522 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0596644 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7875990 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928349 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467465 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8276705 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0587525 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877508 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928969 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467645 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008809 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001320 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000471 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000214 :DIS : CHARGE DISTANCE ( 0.0008809 for atom 1 spin 1) 0.0002704 :BIG check (qbig,qrms,qtot) 0.294D-03 0.315D-03 0.270D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95690 DISTAN 0.0001393 :CHARG: CLM CHARGE TOTAL 4.31734 DISTAN 0.0003213 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.410D+01 :INFO : Number of Memory Steps 8 Skipping 364 :INFO : Reduction 1.0602 Expected 0.1218 Next 0.1068 All 1.1220 :INFO : Bounds 0.451D-01 0.200D+00 0.936D+00 0.451D-01 :DIRM : MEMORY 8/8 RESCALE 4.099 RED 1.060 PRED 0.122 NEXT 0.107 :INFO : DMIXM and Projections 0.451D-01 0.107D+00 :DIRP : |BROYD|= 0.724D-04 |PRATT|= 0.949D-04 ANGLE= 71.8 DEGREES :DIRB : |BROYD|= 0.138D-03 |PRATT|= 0.615D-03 ANGLE= 50.9 DEGREES MSEC1 MIXING SCHEME WITH 0.045 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8276650 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0587527 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877521 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928982 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467645 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.914421 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.274 0.000 0.000 175.274 partial forces :FOR003: 3.ATOM 3.071 0.000 0.000 -3.071 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.274 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.071 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.274000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.071000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE848:848. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39260E+00 :EFG001: EFG = 0.93127 *10**21 V / m**2 V20 TOT/SRF= 0.80651 -0.02322 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.46564 0.00000 0.00000 -0.46564 0.00000 0.00000 0.00000 -0.46564 0.00000 0.00000 -0.46564 0.00000 0.00000 0.00000 0.93127 0.00000 0.00000 0.93127 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17753E+00 :EFG002: EFG = -4.39250 *10**21 V / m**2 V20 TOT/SRF= -3.80401 -0.01400 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19625 0.00000 0.00000 2.19625 0.00000 0.00000 0.00000 2.19625 0.00000 0.00000 2.19625 0.00000 0.00000 0.00000 -4.39250 0.00000 0.00000 -4.39250 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10532E+00 :EFG003: EFG = -0.04431 *10**21 V / m**2 V20 TOT/SRF= -0.03837 -0.01079 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02215 0.00000 0.00000 0.02215 0.00000 0.00000 0.00000 0.02215 0.00000 0.00000 0.02215 0.00000 0.00000 0.00000 -0.04431 0.00000 0.00000 -0.04431 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51432E+00 :EFG004: EFG = 1.30486 *10**21 V / m**2 V20 TOT/SRF= 1.13004 -0.01521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65243 0.00000 0.00000 -0.65243 0.00000 0.00000 0.00000 -0.65243 0.00000 0.00000 -0.65243 0.00000 0.00000 0.00000 1.30486 0.00000 0.00000 1.30486 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 795.215 0.000 0.000 795.215 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.359 0.000 0.000 -100.359 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4151107E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4151107E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3894588E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3894588E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312530E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312530E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104869E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104869E-01 :DEN : DENSITY INTEGRALS = -7306.525129 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51838 0.20496 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28712 -0.51838 -0.76874 v5,v5c,v5x -0.51988 0.20496 -0.72484 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14893 0.74860 -0.59967 v5,v5c,v5x 0.14893 0.74860 -0.59967 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4908280 -3.4908280 -3.4844372 -3.4844372 -3.4812373 :EIG00006: -3.4798245 -2.5414113 -2.5386659 -2.1100042 -2.1098405 :EIG00011: -2.1090403 -2.1090399 -2.1086798 -2.1086798 -2.1086015 :EIG00016: -2.1086015 -2.1072140 -2.1072002 -1.3820426 -1.3256600 :EIG00021: -1.1457839 -1.1457839 -1.1417797 -1.1414725 -1.1414725 :EIG00026: -1.1167042 -0.4272978 -0.3423755 -0.0393999 -0.0393999 :EIG00031: -0.0338527 0.0032142 0.0697846 0.0697846 0.1104463 :EIG00036: 0.1568543 0.1958258 0.1958258 0.2384292 0.2828699 :EIG00041: 0.2828699 0.3504322 0.3763222 0.3986923 0.4224442 :EIG00046: 0.4224442 0.4447211 0.4999157 0.6153700 0.6153700 :EIG00051: 0.6699330 0.6776370 0.7193527 0.7198130 0.7793449 :EIG00056: 0.7976088 0.8167751 0.8668532 0.8668532 0.8748353 :EIG00061: 0.8778690 0.8778690 0.9235808 0.9292940 1.0158805 :EIG00066: 1.0246284 1.0246284 1.1679430 1.2417424 1.2549801 :EIG00071: 1.2549801 1.2789098 1.4461065 1.4484531 1.4513705 :EIG00076: 1.4513705 1.4624437 1.4624437 1.5029198 1.5633525 :EIG00081: 1.6045982 1.6794983 1.7254948 1.7284491 1.7284491 :EIG00086: 1.7945250 1.8117987 1.8117987 1.8269693 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181161 0.227162 2.00000000 :BAN00039: 39 0.206446 0.284400 2.00000000 :BAN00040: 40 0.227646 0.285112 2.00000000 :BAN00041: 41 0.262490 0.317088 2.00000000 :BAN00042: 42 0.284630 0.352999 2.00000000 :BAN00043: 43 0.288530 0.387968 2.00000000 :BAN00044: 44 0.291040 0.398700 2.00000000 :BAN00045: 45 0.347706 0.422929 1.91130671 :BAN00046: 46 0.347706 0.422929 1.87342966 :BAN00047: 47 0.377645 0.508990 0.11838368 :BAN00048: 48 0.377844 0.523336 0.09687994 :BAN00049: 49 0.469372 0.615370 0.00000000 :BAN00050: 50 0.469372 0.615370 0.00000000 :BAN00051: 51 0.658944 0.741109 0.00000000 :BAN00052: 52 0.675972 0.760188 0.00000000 :BAN00053: 53 0.716583 0.785628 0.00000000 Energy to separate low and high energystates: -0.11226 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89914 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49459 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.060591 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3933 6.4421 6.1900 0.0280 2.1280 4.3141 0.0000 1.3098 1.2536 1.1990 2.4277 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4461 0.0731 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3030 0.1663 0.3790 0.1996 6.1169 0.3307 0.0219 0.2471 :VZZ001: EFG INSIDE SPHERE 1 = 1.024809 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788465 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591210.0137 0.0104 0.5472 1.0441 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0840 -0.3476 0.0107 -0.5227 9.9573 -2.1087 0.0003 -2.3621 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1773 1.5805 0.2037 0.0564 0.3125 0.0101 0.3285 :VZZ002: EFG INSIDE SPHERE 2 = -4.392998 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892833 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1837 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1425 0.0056 -0.9327 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0963 0.0965 0.0800 0.1782 0.1360 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.030033 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346747 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3414 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1426 5.3196 0.0073 0.0096 0.1441 0.0019 0.1042 :VZZ004: EFG INSIDE SPHERE 4 = 1.325015 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.919351653 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.294130614 = 26.175601194 sum_i Sigma_oo(i)*n(i)/2= 81.9298903078 *n/2= 81.958393135 :EORB -0.685634004498 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385159500 Ry :2S 001: 2S -59.310564403 Ry :2PP001: 2P* -51.012669747 Ry :2P 001: 2P -50.095255882 Ry :3S 001: 3S -5.978835099 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 619.844 0.000 0.000 -619.844 :1S 002: 1S -860.212060333 Ry :2S 002: 2S -108.345218193 Ry :2PP002: 2P* -96.701669176 Ry :2P 002: 2P -94.014398234 Ry :3S 002: 3S -13.102627269 Ry :3PP002: 3P* -9.191604464 Ry :3P 002: 3P -8.822568174 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.270 0.000 0.000 97.270 :1S 003: 1S -289.310753524 Ry :2S 003: 2S -29.514799419 Ry :2PP003: 2P* -23.843444734 Ry :2P 003: 2P -23.572409111 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777407932 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.973498 0.000000 14883.115596 14889.089095 :RTO002: 2 39.004207 0.000000 34991.542333 35030.546540 :RTO003: 3 61.133718 0.000000 6037.072186 6098.205904 :RTO004: 4 23.386927 0.000000 439.213042 462.599969 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8226591 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0596568 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7876049 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928325 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467471 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8276650 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0587527 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877521 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928982 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467645 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008631 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001265 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000497 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000261 :DIS : CHARGE DISTANCE ( 0.0008631 for atom 1 spin 1) 0.0002664 :BIG check (qbig,qrms,qtot) 0.288D-03 0.309D-03 0.266D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95694 DISTAN 0.0001378 :CHARG: CLM CHARGE TOTAL 4.31734 DISTAN 0.0003168 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.420D+01 :INFO : Number of Memory Steps 8 Skipping 365 :INFO : Reduction 0.9876 Expected 0.1068 Next 0.1043 All 0.9859 :INFO : Bounds 0.457D-01 0.200D+00 0.959D+00 0.457D-01 :DIRM : MEMORY 8/8 RESCALE 4.198 RED 0.988 PRED 0.107 NEXT 0.104 :INFO : DMIXM and Projections 0.457D-01 0.104D+00 :DIRP : |BROYD|= 0.134D-03 |PRATT|= 0.975D-04 ANGLE= 105.9 DEGREES :DIRB : |BROYD|= 0.201D-03 |PRATT|= 0.615D-03 ANGLE= 106.8 DEGREES MSEC1 MIXING SCHEME WITH 0.046 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8276727 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0587519 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877496 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928968 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467654 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.914421 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.371 0.000 0.000 175.371 partial forces :FOR003: 3.ATOM 3.089 0.000 0.000 -3.089 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.371 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.089 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.371000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.089000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE849:849. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39260E+00 :EFG001: EFG = 0.92943 *10**21 V / m**2 V20 TOT/SRF= 0.80491 -0.02323 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.46472 0.00000 0.00000 -0.46472 0.00000 0.00000 0.00000 -0.46472 0.00000 0.00000 -0.46472 0.00000 0.00000 0.00000 0.92943 0.00000 0.00000 0.92943 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17754E+00 :EFG002: EFG = -4.39301 *10**21 V / m**2 V20 TOT/SRF= -3.80446 -0.01399 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19650 0.00000 0.00000 2.19650 0.00000 0.00000 0.00000 2.19650 0.00000 0.00000 2.19650 0.00000 0.00000 0.00000 -4.39301 0.00000 0.00000 -4.39301 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10532E+00 :EFG003: EFG = -0.04435 *10**21 V / m**2 V20 TOT/SRF= -0.03841 -0.01078 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02218 0.00000 0.00000 0.02218 0.00000 0.00000 0.00000 0.02218 0.00000 0.00000 0.02218 0.00000 0.00000 0.00000 -0.04435 0.00000 0.00000 -0.04435 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51432E+00 :EFG004: EFG = 1.30502 *10**21 V / m**2 V20 TOT/SRF= 1.13018 -0.01521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65251 0.00000 0.00000 -0.65251 0.00000 0.00000 0.00000 -0.65251 0.00000 0.00000 -0.65251 0.00000 0.00000 0.00000 1.30502 0.00000 0.00000 1.30502 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 795.007 0.000 0.000 795.007 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.330 0.000 0.000 -100.330 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4150989E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4150989E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3894733E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3894733E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312448E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312448E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104867E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104867E-01 :DEN : DENSITY INTEGRALS = -7306.524925 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51839 0.20495 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28713 -0.51839 -0.76874 v5,v5c,v5x -0.51988 0.20495 -0.72483 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14893 0.74860 -0.59967 v5,v5c,v5x 0.14893 0.74860 -0.59967 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4908295 -3.4908295 -3.4844387 -3.4844387 -3.4812355 :EIG00006: -3.4798227 -2.5414152 -2.5386698 -2.1100040 -2.1098403 :EIG00011: -2.1090402 -2.1090398 -2.1086796 -2.1086796 -2.1086013 :EIG00016: -2.1086013 -2.1072137 -2.1071999 -1.3820437 -1.3256607 :EIG00021: -1.1457876 -1.1457876 -1.1417836 -1.1414762 -1.1414762 :EIG00026: -1.1167078 -0.4272959 -0.3423737 -0.0394011 -0.0394011 :EIG00031: -0.0338535 0.0032134 0.0697838 0.0697838 0.1104465 :EIG00036: 0.1568541 0.1958272 0.1958272 0.2384281 0.2828716 :EIG00041: 0.2828716 0.3504343 0.3763232 0.3986909 0.4224449 :EIG00046: 0.4224449 0.4447193 0.4999152 0.6153707 0.6153707 :EIG00051: 0.6699333 0.6776363 0.7193528 0.7198131 0.7793418 :EIG00056: 0.7976063 0.8167721 0.8668509 0.8668509 0.8748334 :EIG00061: 0.8778666 0.8778666 0.9235794 0.9292944 1.0158805 :EIG00066: 1.0246278 1.0246278 1.1679423 1.2417422 1.2549795 :EIG00071: 1.2549795 1.2789070 1.4461073 1.4484544 1.4513705 :EIG00076: 1.4513705 1.4624431 1.4624431 1.5029194 1.5633531 :EIG00081: 1.6045974 1.6794986 1.7254952 1.7284489 1.7284489 :EIG00086: 1.7945221 1.8117984 1.8117984 1.8269706 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181163 0.227164 2.00000000 :BAN00039: 39 0.206447 0.284401 2.00000000 :BAN00040: 40 0.227647 0.285112 2.00000000 :BAN00041: 41 0.262491 0.317088 2.00000000 :BAN00042: 42 0.284630 0.353000 2.00000000 :BAN00043: 43 0.288531 0.387969 2.00000000 :BAN00044: 44 0.291041 0.398698 2.00000000 :BAN00045: 45 0.347707 0.422930 1.91130794 :BAN00046: 46 0.347707 0.422930 1.87343657 :BAN00047: 47 0.377645 0.508990 0.11838692 :BAN00048: 48 0.377844 0.523336 0.09688472 :BAN00049: 49 0.469372 0.615371 0.00000000 :BAN00050: 50 0.469372 0.615371 0.00000000 :BAN00051: 51 0.658944 0.741108 0.00000000 :BAN00052: 52 0.675971 0.760187 0.00000000 :BAN00053: 53 0.716584 0.785627 0.00000000 Energy to separate low and high energystates: -0.11226 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89915 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49459 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.060596 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3933 6.4421 6.1900 0.0280 2.1280 4.3141 0.0000 1.3098 1.2536 1.1990 2.4277 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4461 0.0731 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3030 0.1663 0.3790 0.1996 6.1169 0.3307 0.0219 0.2471 :VZZ001: EFG INSIDE SPHERE 1 = 1.025819 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788460 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591210.0137 0.0104 0.5472 1.0441 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0840 -0.3476 0.0107 -0.5227 9.9573 -2.1087 0.0003 -2.3621 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1773 1.5805 0.2038 0.0564 0.3125 0.0101 0.3285 :VZZ002: EFG INSIDE SPHERE 2 = -4.393107 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892836 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1837 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1425 0.0056 -0.9327 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0963 0.0965 0.0800 0.1782 0.1360 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.030013 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346745 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3414 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1426 5.3196 0.0073 0.0096 0.1441 0.0019 0.1042 :VZZ004: EFG INSIDE SPHERE 4 = 1.324977 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999998 :SUM : SUM OF EIGENVALUES = -107.919402121 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.294130614 = 26.175601194 sum_i Sigma_oo(i)*n(i)/2= 81.9298903078 *n/2= 81.958393135 :EORB -0.685634004498 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385164485 Ry :2S 001: 2S -59.310565476 Ry :2PP001: 2P* -51.012671255 Ry :2P 001: 2P -50.095257351 Ry :3S 001: 3S -5.978835581 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 619.743 0.000 0.000 -619.743 :1S 002: 1S -860.212061046 Ry :2S 002: 2S -108.345218936 Ry :2PP002: 2P* -96.701669919 Ry :2P 002: 2P -94.014398976 Ry :3S 002: 3S -13.102627176 Ry :3PP002: 3P* -9.191604355 Ry :3P 002: 3P -8.822568045 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.251 0.000 0.000 97.251 :1S 003: 1S -289.310760012 Ry :2S 003: 2S -29.514804629 Ry :2PP003: 2P* -23.843450084 Ry :2P 003: 2P -23.572414454 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777403469 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.973496 0.000000 14883.115693 14889.089189 :RTO002: 2 39.004184 0.000000 34991.543324 35030.547508 :RTO003: 3 61.133743 0.000000 6037.072082 6098.205825 :RTO004: 4 23.386911 0.000000 439.213031 462.599942 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8226618 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0596623 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7876005 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928357 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467448 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99635 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8276727 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0587519 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877496 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928968 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467654 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008738 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001305 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000467 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000212 :DIS : CHARGE DISTANCE ( 0.0008738 for atom 1 spin 1) 0.0002681 :BIG check (qbig,qrms,qtot) 0.291D-03 0.313D-03 0.268D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95686 DISTAN 0.0001404 :CHARG: CLM CHARGE TOTAL 4.31734 DISTAN 0.0003194 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.430D+01 :INFO : Number of Memory Steps 8 Skipping 366 :INFO : Reduction 1.0138 Expected 0.1043 Next 0.0992 All 1.0085 :INFO : Bounds 0.453D-01 0.200D+00 0.101D+01 0.453D-01 :DIRM : MEMORY 8/8 RESCALE 4.304 RED 1.014 PRED 0.104 NEXT 0.099 :INFO : DMIXM and Projections 0.453D-01 0.992D-01 :DIRP : |BROYD|= 0.163D-03 |PRATT|= 0.101D-03 ANGLE= 95.5 DEGREES :DIRB : |BROYD|= 0.235D-03 |PRATT|= 0.615D-03 ANGLE= 92.9 DEGREES MSEC1 MIXING SCHEME WITH 0.045 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8276767 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0587556 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877521 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928957 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467583 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.914417 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.264 0.000 0.000 175.264 partial forces :FOR003: 3.ATOM 3.079 0.000 0.000 -3.079 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.264 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.079 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.264000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.079000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE850:850. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39262E+00 :EFG001: EFG = 0.92716 *10**21 V / m**2 V20 TOT/SRF= 0.80294 -0.02323 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.46358 0.00000 0.00000 -0.46358 0.00000 0.00000 0.00000 -0.46358 0.00000 0.00000 -0.46358 0.00000 0.00000 0.00000 0.92716 0.00000 0.00000 0.92716 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17755E+00 :EFG002: EFG = -4.39482 *10**21 V / m**2 V20 TOT/SRF= -3.80603 -0.01399 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19741 0.00000 0.00000 2.19741 0.00000 0.00000 0.00000 2.19741 0.00000 0.00000 2.19741 0.00000 0.00000 0.00000 -4.39482 0.00000 0.00000 -4.39482 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10531E+00 :EFG003: EFG = -0.04425 *10**21 V / m**2 V20 TOT/SRF= -0.03832 -0.01078 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02213 0.00000 0.00000 0.02213 0.00000 0.00000 0.00000 0.02213 0.00000 0.00000 0.02213 0.00000 0.00000 0.00000 -0.04425 0.00000 0.00000 -0.04425 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51430E+00 :EFG004: EFG = 1.30526 *10**21 V / m**2 V20 TOT/SRF= 1.13039 -0.01522 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65263 0.00000 0.00000 -0.65263 0.00000 0.00000 0.00000 -0.65263 0.00000 0.00000 -0.65263 0.00000 0.00000 0.00000 1.30526 0.00000 0.00000 1.30526 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 794.553 0.000 0.000 794.553 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.165 0.000 0.000 -100.165 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4150646E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4150646E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3894732E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3894732E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312363E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312363E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104870E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104870E-01 :DEN : DENSITY INTEGRALS = -7306.525704 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51838 0.20494 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28711 -0.51838 -0.76874 v5,v5c,v5x -0.51990 0.20494 -0.72483 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14893 0.74860 -0.59967 v5,v5c,v5x 0.14893 0.74860 -0.59967 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4908157 -3.4908157 -3.4844249 -3.4844249 -3.4812209 :EIG00006: -3.4798080 -2.5414257 -2.5386803 -2.1099907 -2.1098270 :EIG00011: -2.1090270 -2.1090265 -2.1086659 -2.1086659 -2.1085876 :EIG00016: -2.1085876 -2.1071999 -2.1071861 -1.3820641 -1.3256825 :EIG00021: -1.1457979 -1.1457979 -1.1417941 -1.1414865 -1.1414865 :EIG00026: -1.1167195 -0.4272845 -0.3423645 -0.0394215 -0.0394215 :EIG00031: -0.0338698 0.0031936 0.0697625 0.0697625 0.1104541 :EIG00036: 0.1568632 0.1958399 0.1958399 0.2384420 0.2828840 :EIG00041: 0.2828840 0.3504478 0.3763328 0.3987050 0.4224569 :EIG00046: 0.4224569 0.4447334 0.4999164 0.6153785 0.6153785 :EIG00051: 0.6699360 0.6776340 0.7193604 0.7198107 0.7793319 :EIG00056: 0.7975990 0.8167630 0.8668453 0.8668453 0.8748283 :EIG00061: 0.8778600 0.8778600 0.9235736 0.9293002 1.0158807 :EIG00066: 1.0246297 1.0246297 1.1679424 1.2417459 1.2549802 :EIG00071: 1.2549802 1.2788985 1.4461156 1.4484617 1.4513748 :EIG00076: 1.4513748 1.4624397 1.4624397 1.5029195 1.5633575 :EIG00081: 1.6045945 1.6794977 1.7254985 1.7284500 1.7284500 :EIG00086: 1.7945083 1.8118004 1.8118004 1.8269755 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181174 0.227173 2.00000000 :BAN00039: 39 0.206459 0.284411 2.00000000 :BAN00040: 40 0.227660 0.285118 2.00000000 :BAN00041: 41 0.262503 0.317101 2.00000000 :BAN00042: 42 0.284644 0.353014 2.00000000 :BAN00043: 43 0.288544 0.387977 2.00000000 :BAN00044: 44 0.291048 0.398712 2.00000000 :BAN00045: 45 0.347720 0.422942 1.91130812 :BAN00046: 46 0.347720 0.422942 1.87342815 :BAN00047: 47 0.377660 0.508998 0.11839036 :BAN00048: 48 0.377859 0.523344 0.09689243 :BAN00049: 49 0.469385 0.615378 0.00000000 :BAN00050: 50 0.469385 0.615378 0.00000000 :BAN00051: 51 0.658940 0.741109 0.00000000 :BAN00052: 52 0.675969 0.760184 0.00000000 :BAN00053: 53 0.716590 0.785623 0.00000000 Energy to separate low and high energystates: -0.11228 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89916 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49461 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.060525 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3933 6.4421 6.1900 0.0280 2.1280 4.3141 0.0000 1.3097 1.2536 1.1990 2.4276 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4461 0.0731 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3030 0.1663 0.3790 0.1997 6.1168 0.3307 0.0219 0.2472 :VZZ001: EFG INSIDE SPHERE 1 = 1.026306 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788462 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591210.0137 0.0104 0.5472 1.0441 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0840 -0.3476 0.0107 -0.5227 9.9573 -2.1087 0.0003 -2.3621 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1773 1.5805 0.2038 0.0564 0.3125 0.0101 0.3285 :VZZ002: EFG INSIDE SPHERE 2 = -4.393575 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892845 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1837 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1425 0.0056 -0.9327 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0963 0.0965 0.0799 0.1782 0.1360 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.030002 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346761 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3414 0.0406 -1.1520 0.0117 -1.2818 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1426 5.3196 0.0073 0.0096 0.1441 0.0019 0.1042 :VZZ004: EFG INSIDE SPHERE 4 = 1.324704 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.919137375 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.294130614 = 26.175601194 sum_i Sigma_oo(i)*n(i)/2= 81.9298903078 *n/2= 81.958393135 :EORB -0.685634004498 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385157910 Ry :2S 001: 2S -59.310553140 Ry :2PP001: 2P* -51.012659605 Ry :2P 001: 2P -50.095245640 Ry :3S 001: 3S -5.978821521 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 619.512 0.000 0.000 -619.512 :1S 002: 1S -860.212040643 Ry :2S 002: 2S -108.345200639 Ry :2PP002: 2P* -96.701651234 Ry :2P 002: 2P -94.014380342 Ry :3S 002: 3S -13.102613308 Ry :3PP002: 3P* -9.191590530 Ry :3P 002: 3P -8.822554301 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.154 0.000 0.000 97.154 :1S 003: 1S -289.310772201 Ry :2S 003: 2S -29.514815891 Ry :2PP003: 2P* -23.843461448 Ry :2P 003: 2P -23.572425812 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777431390 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.973445 0.000000 14883.115915 14889.089361 :RTO002: 2 39.004006 0.000000 34991.544310 35030.548315 :RTO003: 3 61.133783 0.000000 6037.071949 6098.205733 :RTO004: 4 23.386956 0.000000 439.213034 462.599990 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8227420 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0595909 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7876027 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928451 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467612 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8276767 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0587556 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877521 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928957 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467583 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008267 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001300 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000404 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000252 :DIS : CHARGE DISTANCE ( 0.0008267 for atom 1 spin 1) 0.0002556 :BIG check (qbig,qrms,qtot) 0.276D-03 0.296D-03 0.256D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95676 DISTAN 0.0001415 :CHARG: CLM CHARGE TOTAL 4.31734 DISTAN 0.0003118 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.441D+01 :INFO : Number of Memory Steps 8 Skipping 367 :INFO : Reduction 0.9921 Expected 0.0992 Next 0.0870 All 0.9772 :INFO : Bounds 0.464D-01 0.200D+00 0.115D+01 0.464D-01 :DIRM : MEMORY 8/8 RESCALE 4.413 RED 0.992 PRED 0.099 NEXT 0.087 :INFO : DMIXM and Projections 0.464D-01 0.870D-01 :DIRP : |BROYD|= 0.140D-03 |PRATT|= 0.107D-03 ANGLE= 94.6 DEGREES :DIRB : |BROYD|= 0.301D-03 |PRATT|= 0.616D-03 ANGLE= 122.1 DEGREES MSEC1 MIXING SCHEME WITH 0.046 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8276924 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0587505 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877564 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928958 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467510 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.914402 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.041 0.000 0.000 175.041 partial forces :FOR003: 3.ATOM 3.011 0.000 0.000 -3.011 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.041 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.011 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.041000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.011000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE851:851. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39262E+00 :EFG001: EFG = 0.92480 *10**21 V / m**2 V20 TOT/SRF= 0.80090 -0.02324 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.46240 0.00000 0.00000 -0.46240 0.00000 0.00000 0.00000 -0.46240 0.00000 0.00000 -0.46240 0.00000 0.00000 0.00000 0.92480 0.00000 0.00000 0.92480 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17755E+00 :EFG002: EFG = -4.39716 *10**21 V / m**2 V20 TOT/SRF= -3.80805 -0.01398 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19858 0.00000 0.00000 2.19858 0.00000 0.00000 0.00000 2.19858 0.00000 0.00000 2.19858 0.00000 0.00000 0.00000 -4.39716 0.00000 0.00000 -4.39716 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10531E+00 :EFG003: EFG = -0.04400 *10**21 V / m**2 V20 TOT/SRF= -0.03810 -0.01077 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02200 0.00000 0.00000 0.02200 0.00000 0.00000 0.00000 0.02200 0.00000 0.00000 0.02200 0.00000 0.00000 0.00000 -0.04400 0.00000 0.00000 -0.04400 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51430E+00 :EFG004: EFG = 1.30541 *10**21 V / m**2 V20 TOT/SRF= 1.13052 -0.01523 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65271 0.00000 0.00000 -0.65271 0.00000 0.00000 0.00000 -0.65271 0.00000 0.00000 -0.65271 0.00000 0.00000 0.00000 1.30541 0.00000 0.00000 1.30541 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 794.215 0.000 0.000 794.215 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.032 0.000 0.000 -100.032 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4150065E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4150065E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3894595E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3894595E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312334E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312334E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104883E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104883E-01 :DEN : DENSITY INTEGRALS = -7306.525674 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51838 0.20493 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28711 -0.51838 -0.76874 v5,v5c,v5x -0.51991 0.20493 -0.72483 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14893 0.74860 -0.59967 v5,v5c,v5x 0.14893 0.74860 -0.59967 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4908228 -3.4908228 -3.4844320 -3.4844320 -3.4812224 :EIG00006: -3.4798096 -2.5414301 -2.5386846 -2.1099789 -2.1098152 :EIG00011: -2.1090152 -2.1090147 -2.1086539 -2.1086539 -2.1085756 :EIG00016: -2.1085756 -2.1071879 -2.1071741 -1.3820782 -1.3256980 :EIG00021: -1.1458020 -1.1458020 -1.1417987 -1.1414906 -1.1414906 :EIG00026: -1.1167252 -0.4272779 -0.3423582 -0.0394356 -0.0394356 :EIG00031: -0.0338814 0.0031800 0.0697474 0.0697474 0.1104558 :EIG00036: 0.1568620 0.1958419 0.1958419 0.2384380 0.2828877 :EIG00041: 0.2828877 0.3504479 0.3763323 0.3986992 0.4224571 :EIG00046: 0.4224571 0.4447269 0.4999158 0.6153800 0.6153800 :EIG00051: 0.6699380 0.6776327 0.7193603 0.7198104 0.7793278 :EIG00056: 0.7975957 0.8167595 0.8668423 0.8668423 0.8748261 :EIG00061: 0.8778573 0.8778573 0.9235698 0.9293016 1.0158816 :EIG00066: 1.0246298 1.0246298 1.1679406 1.2417474 1.2549804 :EIG00071: 1.2549804 1.2788941 1.4461184 1.4484668 1.4513757 :EIG00076: 1.4513757 1.4624373 1.4624373 1.5029195 1.5633587 :EIG00081: 1.6045924 1.6794976 1.7255002 1.7284509 1.7284509 :EIG00086: 1.7944998 1.8118014 1.8118014 1.8269788 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181178 0.227177 2.00000000 :BAN00039: 39 0.206462 0.284411 2.00000000 :BAN00040: 40 0.227662 0.285119 2.00000000 :BAN00041: 41 0.262505 0.317098 2.00000000 :BAN00042: 42 0.284643 0.353014 2.00000000 :BAN00043: 43 0.288543 0.387977 2.00000000 :BAN00044: 44 0.291051 0.398706 2.00000000 :BAN00045: 45 0.347719 0.422942 1.91129596 :BAN00046: 46 0.347719 0.422942 1.87342350 :BAN00047: 47 0.377658 0.508998 0.11838028 :BAN00048: 48 0.377857 0.523344 0.09688744 :BAN00049: 49 0.469382 0.615380 0.00000000 :BAN00050: 50 0.469382 0.615380 0.00000000 :BAN00051: 51 0.658940 0.741108 0.00000000 :BAN00052: 52 0.675967 0.760183 0.00000000 :BAN00053: 53 0.716594 0.785621 0.00000000 Energy to separate low and high energystates: -0.11229 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89915 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49460 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.060568 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3933 6.4421 6.1900 0.0280 2.1280 4.3141 0.0000 1.3097 1.2536 1.1990 2.4276 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4461 0.0731 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3030 0.1663 0.3790 0.1997 6.1169 0.3307 0.0219 0.2472 :VZZ001: EFG INSIDE SPHERE 1 = 1.027925 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788436 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591210.0137 0.0104 0.5472 1.0440 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0840 -0.3476 0.0107 -0.5227 9.9573 -2.1087 0.0003 -2.3621 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1773 1.5805 0.2038 0.0564 0.3125 0.0101 0.3285 :VZZ002: EFG INSIDE SPHERE 2 = -4.393527 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892844 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1837 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1425 0.0056 -0.9327 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0963 0.0965 0.0799 0.1782 0.1360 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.029958 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346773 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3414 0.0406 -1.1520 0.0117 -1.2818 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1426 5.3196 0.0073 0.0096 0.1441 0.0019 0.1042 :VZZ004: EFG INSIDE SPHERE 4 = 1.324553 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.919228822 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.294130614 = 26.175601194 sum_i Sigma_oo(i)*n(i)/2= 81.9298903078 *n/2= 81.958393135 :EORB -0.685634004498 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385176344 Ry :2S 001: 2S -59.310566955 Ry :2PP001: 2P* -51.012674091 Ry :2P 001: 2P -50.095260063 Ry :3S 001: 3S -5.978827287 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 619.327 0.000 0.000 -619.327 :1S 002: 1S -860.212020548 Ry :2S 002: 2S -108.345182996 Ry :2PP002: 2P* -96.701633139 Ry :2P 002: 2P -94.014362307 Ry :3S 002: 3S -13.102601055 Ry :3PP002: 3P* -9.191578318 Ry :3P 002: 3P -8.822542185 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.082 0.000 0.000 97.082 :1S 003: 1S -289.310777452 Ry :2S 003: 2S -29.514820529 Ry :2PP003: 2P* -23.843466150 Ry :2P 003: 2P -23.572430510 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777453330 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.973441 0.000000 14883.116129 14889.089570 :RTO002: 2 39.003849 0.000000 34991.544664 35030.548513 :RTO003: 3 61.133786 0.000000 6037.071892 6098.205678 :RTO004: 4 23.386994 0.000000 439.213041 462.600035 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8226880 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0596339 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7875765 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928436 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467729 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8276924 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0587505 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877564 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928958 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467510 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008830 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001568 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000429 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000403 :DIS : CHARGE DISTANCE ( 0.0008830 for atom 1 spin 1) 0.0002807 :BIG check (qbig,qrms,qtot) 0.294D-03 0.318D-03 0.281D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95668 DISTAN 0.0001427 :CHARG: CLM CHARGE TOTAL 4.31734 DISTAN 0.0003242 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.454D+01 :INFO : Number of Memory Steps 8 Skipping 368 :INFO : Reduction 1.0240 Expected 0.0870 Next 0.0707 All 1.0387 :INFO : Bounds 0.447D-01 0.200D+00 0.141D+01 0.447D-01 :DIRM : MEMORY 8/8 RESCALE 4.535 RED 1.024 PRED 0.087 NEXT 0.071 :INFO : DMIXM and Projections 0.447D-01 0.707D-01 :DIRP : |BROYD|= 0.225D-03 |PRATT|= 0.107D-03 ANGLE= 76.5 DEGREES :DIRB : |BROYD|= 0.392D-03 |PRATT|= 0.616D-03 ANGLE= 74.7 DEGREES MSEC1 MIXING SCHEME WITH 0.045 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8276691 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0587581 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877555 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928936 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467583 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.914410 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.888 0.000 0.000 174.888 partial forces :FOR003: 3.ATOM 2.950 0.000 0.000 -2.950 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.888 partial forces :FCA003: 3.ATOM 0.000 0.000 -2.950 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.888000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -2.950000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE852:852. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39262E+00 :EFG001: EFG = 0.92651 *10**21 V / m**2 V20 TOT/SRF= 0.80238 -0.02324 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.46325 0.00000 0.00000 -0.46325 0.00000 0.00000 0.00000 -0.46325 0.00000 0.00000 -0.46325 0.00000 0.00000 0.00000 0.92651 0.00000 0.00000 0.92651 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17755E+00 :EFG002: EFG = -4.39362 *10**21 V / m**2 V20 TOT/SRF= -3.80499 -0.01397 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19681 0.00000 0.00000 2.19681 0.00000 0.00000 0.00000 2.19681 0.00000 0.00000 2.19681 0.00000 0.00000 0.00000 -4.39362 0.00000 0.00000 -4.39362 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10531E+00 :EFG003: EFG = -0.04411 *10**21 V / m**2 V20 TOT/SRF= -0.03820 -0.01078 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02206 0.00000 0.00000 0.02206 0.00000 0.00000 0.00000 0.02206 0.00000 0.00000 0.02206 0.00000 0.00000 0.00000 -0.04411 0.00000 0.00000 -0.04411 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51430E+00 :EFG004: EFG = 1.30519 *10**21 V / m**2 V20 TOT/SRF= 1.13032 -0.01523 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65259 0.00000 0.00000 -0.65259 0.00000 0.00000 0.00000 -0.65259 0.00000 0.00000 -0.65259 0.00000 0.00000 0.00000 1.30519 0.00000 0.00000 1.30519 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 794.312 0.000 0.000 794.312 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.075 0.000 0.000 -100.075 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4150452E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4150452E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3894575E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3894575E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312451E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312451E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104889E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104889E-01 :DEN : DENSITY INTEGRALS = -7306.525415 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51837 0.20493 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28711 -0.51837 -0.76874 v5,v5c,v5x -0.51991 0.20493 -0.72483 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14893 0.74860 -0.59967 v5,v5c,v5x 0.14893 0.74860 -0.59967 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4908201 -3.4908201 -3.4844293 -3.4844293 -3.4812149 :EIG00006: -3.4798021 -2.5414301 -2.5386846 -2.1099864 -2.1098227 :EIG00011: -2.1090227 -2.1090222 -2.1086626 -2.1086626 -2.1085843 :EIG00016: -2.1085843 -2.1071970 -2.1071832 -1.3820690 -1.3256875 :EIG00021: -1.1458023 -1.1458023 -1.1417979 -1.1414909 -1.1414909 :EIG00026: -1.1167234 -0.4272794 -0.3423606 -0.0394267 -0.0394267 :EIG00031: -0.0338740 0.0031889 0.0697575 0.0697575 0.1104561 :EIG00036: 0.1568632 0.1958444 0.1958444 0.2384402 0.2828886 :EIG00041: 0.2828886 0.3504525 0.3763354 0.3987007 0.4224605 :EIG00046: 0.4224605 0.4447289 0.4999160 0.6153806 0.6153806 :EIG00051: 0.6699380 0.6776326 0.7193603 0.7198106 0.7793277 :EIG00056: 0.7975959 0.8167592 0.8668435 0.8668435 0.8748264 :EIG00061: 0.8778579 0.8778579 0.9235717 0.9293032 1.0158824 :EIG00066: 1.0246302 1.0246302 1.1679410 1.2417461 1.2549802 :EIG00071: 1.2549802 1.2788953 1.4461189 1.4484668 1.4513773 :EIG00076: 1.4513773 1.4624389 1.4624389 1.5029186 1.5633591 :EIG00081: 1.6045938 1.6794968 1.7254996 1.7284513 1.7284513 :EIG00086: 1.7945020 1.8118008 1.8118008 1.8269789 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181179 0.227176 2.00000000 :BAN00039: 39 0.206464 0.284414 2.00000000 :BAN00040: 40 0.227663 0.285119 2.00000000 :BAN00041: 41 0.262506 0.317101 2.00000000 :BAN00042: 42 0.284646 0.353019 2.00000000 :BAN00043: 43 0.288547 0.387980 2.00000000 :BAN00044: 44 0.291050 0.398708 2.00000000 :BAN00045: 45 0.347723 0.422945 1.91129562 :BAN00046: 46 0.347723 0.422945 1.87342364 :BAN00047: 47 0.377663 0.508999 0.11838465 :BAN00048: 48 0.377862 0.523344 0.09689608 :BAN00049: 49 0.469385 0.615381 0.00000000 :BAN00050: 50 0.469385 0.615381 0.00000000 :BAN00051: 51 0.658939 0.741109 0.00000000 :BAN00052: 52 0.675967 0.760183 0.00000000 :BAN00053: 53 0.716594 0.785622 0.00000000 Energy to separate low and high energystates: -0.11229 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89916 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49461 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.060532 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3933 6.4421 6.1900 0.0280 2.1280 4.3141 0.0000 1.3097 1.2537 1.1990 2.4276 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4461 0.0731 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3030 0.1663 0.3790 0.1997 6.1168 0.3307 0.0219 0.2472 :VZZ001: EFG INSIDE SPHERE 1 = 1.029521 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788456 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591210.0137 0.0104 0.5472 1.0441 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0840 -0.3476 0.0107 -0.5227 9.9573 -2.1087 0.0003 -2.3621 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1773 1.5805 0.2038 0.0564 0.3125 0.0101 0.3286 :VZZ002: EFG INSIDE SPHERE 2 = -4.393862 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892849 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1425 0.0056 -0.9327 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0963 0.0965 0.0799 0.1782 0.1360 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.030039 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346761 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3414 0.0406 -1.1520 0.0117 -1.2818 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1426 5.3196 0.0073 0.0096 0.1441 0.0019 0.1042 :VZZ004: EFG INSIDE SPHERE 4 = 1.324655 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.919152339 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.294130614 = 26.175601194 sum_i Sigma_oo(i)*n(i)/2= 81.9298903078 *n/2= 81.958393135 :EORB -0.685634004498 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385169165 Ry :2S 001: 2S -59.310564572 Ry :2PP001: 2P* -51.012671208 Ry :2P 001: 2P -50.095257225 Ry :3S 001: 3S -5.978823032 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 619.349 0.000 0.000 -619.349 :1S 002: 1S -860.212038984 Ry :2S 002: 2S -108.345198544 Ry :2PP002: 2P* -96.701649239 Ry :2P 002: 2P -94.014378334 Ry :3S 002: 3S -13.102609817 Ry :3PP002: 3P* -9.191587014 Ry :3P 002: 3P -8.822550754 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.113 0.000 0.000 97.113 :1S 003: 1S -289.310779356 Ry :2S 003: 2S -29.514822216 Ry :2PP003: 2P* -23.843467871 Ry :2P 003: 2P -23.572432228 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777432608 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.973413 0.000000 14883.115849 14889.089262 :RTO002: 2 39.003943 0.000000 34991.543378 35030.547322 :RTO003: 3 61.133807 0.000000 6037.072087 6098.205894 :RTO004: 4 23.386944 0.000000 439.213033 462.599977 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8227331 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0595985 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7875960 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928486 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467614 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8276691 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0587581 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877555 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928936 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467583 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008521 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001385 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000358 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000160 :DIS : CHARGE DISTANCE ( 0.0008521 for atom 1 spin 1) 0.0002606 :BIG check (qbig,qrms,qtot) 0.284D-03 0.306D-03 0.261D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95682 DISTAN 0.0001403 :CHARG: CLM CHARGE TOTAL 4.31734 DISTAN 0.0003179 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.467D+01 :INFO : Number of Memory Steps 8 Skipping 369 :INFO : Reduction 0.9821 Expected 0.0707 Next 0.0669 All 0.9808 :INFO : Bounds 0.456D-01 0.200D+00 0.149D+01 0.456D-01 :DIRM : MEMORY 8/8 RESCALE 4.668 RED 0.982 PRED 0.071 NEXT 0.067 :INFO : DMIXM and Projections 0.456D-01 0.669D-01 :DIRP : |BROYD|= 0.665D-04 |PRATT|= 0.110D-03 ANGLE= 80.5 DEGREES :DIRB : |BROYD|= 0.116D-03 |PRATT|= 0.617D-03 ANGLE= 116.5 DEGREES MSEC1 MIXING SCHEME WITH 0.046 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8276736 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0587581 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877523 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928944 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467583 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.914404 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.963 0.000 0.000 174.963 partial forces :FOR003: 3.ATOM 2.962 0.000 0.000 -2.962 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.963 partial forces :FCA003: 3.ATOM 0.000 0.000 -2.962 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.963000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -2.962000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE853:853. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39262E+00 :EFG001: EFG = 0.92591 *10**21 V / m**2 V20 TOT/SRF= 0.80186 -0.02323 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.46295 0.00000 0.00000 -0.46295 0.00000 0.00000 0.00000 -0.46295 0.00000 0.00000 -0.46295 0.00000 0.00000 0.00000 0.92591 0.00000 0.00000 0.92591 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17755E+00 :EFG002: EFG = -4.39516 *10**21 V / m**2 V20 TOT/SRF= -3.80632 -0.01397 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19758 0.00000 0.00000 2.19758 0.00000 0.00000 0.00000 2.19758 0.00000 0.00000 2.19758 0.00000 0.00000 0.00000 -4.39516 0.00000 0.00000 -4.39516 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10531E+00 :EFG003: EFG = -0.04395 *10**21 V / m**2 V20 TOT/SRF= -0.03807 -0.01078 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02198 0.00000 0.00000 0.02198 0.00000 0.00000 0.00000 0.02198 0.00000 0.00000 0.02198 0.00000 0.00000 0.00000 -0.04395 0.00000 0.00000 -0.04395 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51430E+00 :EFG004: EFG = 1.30516 *10**21 V / m**2 V20 TOT/SRF= 1.13031 -0.01522 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65258 0.00000 0.00000 -0.65258 0.00000 0.00000 0.00000 -0.65258 0.00000 0.00000 -0.65258 0.00000 0.00000 0.00000 1.30516 0.00000 0.00000 1.30516 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 794.281 0.000 0.000 794.281 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.091 0.000 0.000 -100.091 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4150204E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4150204E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3894471E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3894471E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312442E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312442E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104890E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104890E-01 :DEN : DENSITY INTEGRALS = -7306.525222 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51837 0.20493 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28711 -0.51837 -0.76874 v5,v5c,v5x -0.51990 0.20493 -0.72483 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14893 0.74860 -0.59967 v5,v5c,v5x 0.14893 0.74860 -0.59967 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4908219 -3.4908219 -3.4844311 -3.4844311 -3.4812171 :EIG00006: -3.4798042 -2.5414289 -2.5386835 -2.1099892 -2.1098255 :EIG00011: -2.1090254 -2.1090250 -2.1086650 -2.1086650 -2.1085867 :EIG00016: -2.1085867 -2.1071992 -2.1071854 -1.3820675 -1.3256859 :EIG00021: -1.1458011 -1.1458011 -1.1417970 -1.1414897 -1.1414897 :EIG00026: -1.1167224 -0.4272806 -0.3423618 -0.0394252 -0.0394252 :EIG00031: -0.0338728 0.0031904 0.0697591 0.0697591 0.1104553 :EIG00036: 0.1568624 0.1958429 0.1958429 0.2384388 0.2828872 :EIG00041: 0.2828872 0.3504507 0.3763340 0.3986993 0.4224590 :EIG00046: 0.4224590 0.4447274 0.4999157 0.6153793 0.6153793 :EIG00051: 0.6699376 0.6776328 0.7193595 0.7198107 0.7793286 :EIG00056: 0.7975965 0.8167600 0.8668439 0.8668439 0.8748266 :EIG00061: 0.8778584 0.8778584 0.9235720 0.9293027 1.0158823 :EIG00066: 1.0246298 1.0246298 1.1679409 1.2417456 1.2549801 :EIG00071: 1.2549801 1.2788958 1.4461176 1.4484657 1.4513769 :EIG00076: 1.4513769 1.4624389 1.4624389 1.5029187 1.5633587 :EIG00081: 1.6045940 1.6794969 1.7254998 1.7284511 1.7284511 :EIG00086: 1.7945031 1.8118006 1.8118006 1.8269786 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181177 0.227175 2.00000000 :BAN00039: 39 0.206462 0.284412 2.00000000 :BAN00040: 40 0.227662 0.285118 2.00000000 :BAN00041: 41 0.262504 0.317100 2.00000000 :BAN00042: 42 0.284645 0.353017 2.00000000 :BAN00043: 43 0.288545 0.387978 2.00000000 :BAN00044: 44 0.291049 0.398706 2.00000000 :BAN00045: 45 0.347721 0.422944 1.91129583 :BAN00046: 46 0.347721 0.422944 1.87342445 :BAN00047: 47 0.377661 0.508998 0.11838464 :BAN00048: 48 0.377860 0.523343 0.09689508 :BAN00049: 49 0.469383 0.615379 0.00000000 :BAN00050: 50 0.469383 0.615379 0.00000000 :BAN00051: 51 0.658939 0.741109 0.00000000 :BAN00052: 52 0.675967 0.760184 0.00000000 :BAN00053: 53 0.716593 0.785622 0.00000000 Energy to separate low and high energystates: -0.11228 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89916 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49461 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.060539 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3933 6.4421 6.1900 0.0280 2.1280 4.3141 0.0000 1.3097 1.2537 1.1990 2.4276 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4461 0.0731 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3030 0.1663 0.3790 0.1997 6.1168 0.3307 0.0219 0.2472 :VZZ001: EFG INSIDE SPHERE 1 = 1.029385 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788456 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591210.0137 0.0104 0.5472 1.0441 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0840 -0.3476 0.0107 -0.5227 9.9573 -2.1087 0.0003 -2.3621 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1773 1.5805 0.2038 0.0564 0.3125 0.0101 0.3285 :VZZ002: EFG INSIDE SPHERE 2 = -4.393777 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892847 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1837 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1425 0.0056 -0.9327 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0963 0.0965 0.0799 0.1782 0.1360 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.030018 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346760 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3414 0.0406 -1.1520 0.0117 -1.2818 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1426 5.3196 0.0073 0.0096 0.1441 0.0019 0.1042 :VZZ004: EFG INSIDE SPHERE 4 = 1.324671 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.919220936 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.294130614 = 26.175601194 sum_i Sigma_oo(i)*n(i)/2= 81.9298903078 *n/2= 81.958393135 :EORB -0.685634004498 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385173850 Ry :2S 001: 2S -59.310568336 Ry :2PP001: 2P* -51.012675123 Ry :2P 001: 2P -50.095261126 Ry :3S 001: 3S -5.978825042 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 619.334 0.000 0.000 -619.334 :1S 002: 1S -860.212041315 Ry :2S 002: 2S -108.345200936 Ry :2PP002: 2P* -96.701651612 Ry :2P 002: 2P -94.014380709 Ry :3S 002: 3S -13.102612391 Ry :3PP002: 3P* -9.191589578 Ry :3P 002: 3P -8.822553315 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.125 0.000 0.000 97.125 :1S 003: 1S -289.310776907 Ry :2S 003: 2S -29.514820212 Ry :2PP003: 2P* -23.843465815 Ry :2P 003: 2P -23.572430175 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777430441 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.973411 0.000000 14883.115927 14889.089338 :RTO002: 2 39.003979 0.000000 34991.543497 35030.547475 :RTO003: 3 61.133797 0.000000 6037.072068 6098.205865 :RTO004: 4 23.386940 0.000000 439.213033 462.599973 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8227229 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0596053 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7875967 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928473 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467602 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8276736 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0587581 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877523 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928944 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467583 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008603 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001357 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000371 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000148 :DIS : CHARGE DISTANCE ( 0.0008603 for atom 1 spin 1) 0.0002620 :BIG check (qbig,qrms,qtot) 0.287D-03 0.308D-03 0.262D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95680 DISTAN 0.0001397 :CHARG: CLM CHARGE TOTAL 4.31734 DISTAN 0.0003204 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.503D+01 :INFO : Number of Memory Steps 8 Skipping 370 :INFO : Reduction 1.0018 Expected 0.0669 Next 0.5483 All 1.0073 :INFO : Bounds 0.452D-01 0.200D+00 0.182D+00 0.452D-01 :DIRM : MEMORY 8/8 RESCALE 5.027 RED 1.002 PRED 0.067 NEXT 0.548 :INFO : DMIXM and Projections 0.452D-01 0.548D+00 :DIRP : |BROYD|= 0.230D-02 |PRATT|= 0.117D-03 ANGLE= 71.6 DEGREES :DIRB : |BROYD|= 0.583D-02 |PRATT|= 0.619D-03 ANGLE= 38.8 DEGREES MSEC1 MIXING SCHEME WITH 0.045 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8273830 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0587922 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878371 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929037 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467755 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.914406 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.947 0.000 0.000 174.947 partial forces :FOR003: 3.ATOM 2.966 0.000 0.000 -2.966 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.947 partial forces :FCA003: 3.ATOM 0.000 0.000 -2.966 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.947000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -2.966000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE854:854. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39253E+00 :EFG001: EFG = 0.94972 *10**21 V / m**2 V20 TOT/SRF= 0.82248 -0.02317 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.47486 0.00000 0.00000 -0.47486 0.00000 0.00000 0.00000 -0.47486 0.00000 0.00000 -0.47486 0.00000 0.00000 0.00000 0.94972 0.00000 0.00000 0.94972 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17751E+00 :EFG002: EFG = -4.35453 *10**21 V / m**2 V20 TOT/SRF= -3.77113 -0.01399 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.17726 0.00000 0.00000 2.17726 0.00000 0.00000 0.00000 2.17726 0.00000 0.00000 2.17726 0.00000 0.00000 0.00000 -4.35453 0.00000 0.00000 -4.35453 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10535E+00 :EFG003: EFG = -0.04574 *10**21 V / m**2 V20 TOT/SRF= -0.03961 -0.01082 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02287 0.00000 0.00000 0.02287 0.00000 0.00000 0.00000 0.02287 0.00000 0.00000 0.02287 0.00000 0.00000 0.00000 -0.04574 0.00000 0.00000 -0.04574 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51437E+00 :EFG004: EFG = 1.30386 *10**21 V / m**2 V20 TOT/SRF= 1.12917 -0.01518 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65193 0.00000 0.00000 -0.65193 0.00000 0.00000 0.00000 -0.65193 0.00000 0.00000 -0.65193 0.00000 0.00000 0.00000 1.30386 0.00000 0.00000 1.30386 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 799.162 0.000 0.000 799.162 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.578 0.000 0.000 -100.578 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4155543E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4155543E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3894366E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3894366E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1313131E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1313131E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104849E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104849E-01 :DEN : DENSITY INTEGRALS = -7306.536576 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51835 0.20499 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28709 -0.51835 -0.76874 v5,v5c,v5x -0.51986 0.20499 -0.72485 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14895 0.74860 -0.59965 v5,v5c,v5x 0.14895 0.74860 -0.59965 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4906796 -3.4906796 -3.4842877 -3.4842877 -3.4811178 :EIG00006: -3.4797047 -2.5413769 -2.5386316 -2.1099844 -2.1098207 :EIG00011: -2.1090202 -2.1090198 -2.1086676 -2.1086676 -2.1085894 :EIG00016: -2.1085894 -2.1072040 -2.1071902 -1.3820096 -1.3256275 :EIG00021: -1.1457503 -1.1457503 -1.1417459 -1.1414390 -1.1414390 :EIG00026: -1.1166706 -0.4273170 -0.3423844 -0.0393663 -0.0393663 :EIG00031: -0.0338247 0.0032449 0.0698171 0.0698171 0.1104674 :EIG00036: 0.1568916 0.1958672 0.1958672 0.2385263 0.2828919 :EIG00041: 0.2828919 0.3505069 0.3763920 0.3988088 0.4225055 :EIG00046: 0.4225055 0.4448568 0.4999386 0.6154183 0.6154183 :EIG00051: 0.6699271 0.6776633 0.7193864 0.7198207 0.7793783 :EIG00056: 0.7976381 0.8168071 0.8668766 0.8668766 0.8748618 :EIG00061: 0.8778932 0.8778932 0.9236029 0.9293076 1.0158869 :EIG00066: 1.0246456 1.0246456 1.1679611 1.2417560 1.2549907 :EIG00071: 1.2549907 1.2789427 1.4461241 1.4484415 1.4513781 :EIG00076: 1.4513781 1.4624641 1.4624641 1.5029337 1.5633514 :EIG00081: 1.6046055 1.6795092 1.7254844 1.7284530 1.7284530 :EIG00086: 1.7945644 1.8118083 1.8118083 1.8269583 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181165 0.227170 2.00000000 :BAN00039: 39 0.206482 0.284464 2.00000000 :BAN00040: 40 0.227692 0.285157 2.00000000 :BAN00041: 41 0.262523 0.317184 2.00000000 :BAN00042: 42 0.284692 0.353080 2.00000000 :BAN00043: 43 0.288610 0.388034 2.00000000 :BAN00044: 44 0.291038 0.398816 2.00000000 :BAN00045: 45 0.347792 0.422990 1.91135127 :BAN00046: 46 0.347792 0.422990 1.87333701 :BAN00047: 47 0.377743 0.509046 0.11838448 :BAN00048: 48 0.377942 0.523387 0.09692724 :BAN00049: 49 0.469479 0.615418 0.00000000 :BAN00050: 50 0.469479 0.615418 0.00000000 :BAN00051: 51 0.658956 0.741133 0.00000000 :BAN00052: 52 0.675996 0.760202 0.00000000 :BAN00053: 53 0.716567 0.785653 0.00000000 Energy to separate low and high energystates: -0.11223 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89922 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49468 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059871 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3933 6.4422 6.1892 0.0280 2.1280 4.3142 0.0000 1.3097 1.2534 1.1988 2.4274 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4459 0.0731 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3030 0.1663 0.3791 0.1997 6.1161 0.3308 0.0219 0.2472 :VZZ001: EFG INSIDE SPHERE 1 = 1.018210 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788679 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591410.0137 0.0104 0.5472 1.0442 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0840 -0.3476 0.0107 -0.5226 9.9573 -2.1087 0.0003 -2.3621 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1773 1.5807 0.2038 0.0565 0.3125 0.0101 0.3286 :VZZ002: EFG INSIDE SPHERE 2 = -4.396148 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892859 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1424 0.0056 -0.9327 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0964 0.0965 0.0800 0.1782 0.1361 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.030421 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346762 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1427 5.3196 0.0074 0.0096 0.1442 0.0019 0.1043 :VZZ004: EFG INSIDE SPHERE 4 = 1.325015 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.915100896 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.294130614 = 26.175601194 sum_i Sigma_oo(i)*n(i)/2= 81.9298903078 *n/2= 81.958393135 :EORB -0.685634004498 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.384828807 Ry :2S 001: 2S -59.310288412 Ry :2PP001: 2P* -51.012385325 Ry :2P 001: 2P -50.094972254 Ry :3S 001: 3S -5.978686561 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 622.009 0.000 0.000 -622.009 :1S 002: 1S -860.212071992 Ry :2S 002: 2S -108.345220039 Ry :2PP002: 2P* -96.701673052 Ry :2P 002: 2P -94.014401851 Ry :3S 002: 3S -13.102610515 Ry :3PP002: 3P* -9.191588005 Ry :3P 002: 3P -8.822551574 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.314 0.000 0.000 97.314 :1S 003: 1S -289.310711988 Ry :2S 003: 2S -29.514764336 Ry :2PP003: 2P* -23.843409009 Ry :2P 003: 2P -23.572373420 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777404830 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.973705 0.000000 14883.112593 14889.086298 :RTO002: 2 39.004222 0.000000 34991.534043 35030.538266 :RTO003: 3 61.133681 0.000000 6037.073153 6098.206833 :RTO004: 4 23.387015 0.000000 439.213100 462.600115 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8235865 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0589370 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878197 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928588 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467621 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8273830 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0587922 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878371 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929037 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467755 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003345 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001059 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000611 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000817 :DIS : CHARGE DISTANCE ( 0.0003345 for atom 1 spin 1) 0.0001458 :BIG check (qbig,qrms,qtot) 0.112D-03 0.129D-03 0.146D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95794 DISTAN 0.0001591 :CHARG: CLM CHARGE TOTAL 4.31733 DISTAN 0.0001568 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.472D+01 :INFO : Number of Memory Steps 8 Skipping 371 :INFO : Reduction 0.8764 Expected 0.5483 Next 0.9823 All 0.5225 :INFO : Bounds 0.866D-01 0.200D+00 0.102D+00 0.866D-01 :DIRM : MEMORY 8/8 RESCALE 4.725 RED 0.876 PRED 0.548 NEXT 0.982 :INFO : DMIXM and Projections 0.866D-01 0.982D+00 :DIRP : |BROYD|= 0.257D-03 |PRATT|= 0.240D-03 ANGLE= 65.9 DEGREES :DIRB : |BROYD|= 0.758D-03 |PRATT|= 0.617D-03 ANGLE= 33.1 DEGREES MSEC1 MIXING SCHEME WITH 0.087 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8273533 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0588061 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878446 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928991 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467736 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.914275 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 177.153 0.000 0.000 177.153 partial forces :FOR003: 3.ATOM 3.264 0.000 0.000 -3.264 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 177.153 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.264 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 177.153000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.264000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE855:855. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39256E+00 :EFG001: EFG = 0.95465 *10**21 V / m**2 V20 TOT/SRF= 0.82675 -0.02312 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.47732 0.00000 0.00000 -0.47732 0.00000 0.00000 0.00000 -0.47732 0.00000 0.00000 -0.47732 0.00000 0.00000 0.00000 0.95465 0.00000 0.00000 0.95465 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17752E+00 :EFG002: EFG = -4.35561 *10**21 V / m**2 V20 TOT/SRF= -3.77207 -0.01399 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.17781 0.00000 0.00000 2.17781 0.00000 0.00000 0.00000 2.17781 0.00000 0.00000 2.17781 0.00000 0.00000 0.00000 -4.35561 0.00000 0.00000 -4.35561 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10534E+00 :EFG003: EFG = -0.04571 *10**21 V / m**2 V20 TOT/SRF= -0.03958 -0.01083 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02285 0.00000 0.00000 0.02285 0.00000 0.00000 0.00000 0.02285 0.00000 0.00000 0.02285 0.00000 0.00000 0.00000 -0.04571 0.00000 0.00000 -0.04571 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51435E+00 :EFG004: EFG = 1.30382 *10**21 V / m**2 V20 TOT/SRF= 1.12914 -0.01519 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65191 0.00000 0.00000 -0.65191 0.00000 0.00000 0.00000 -0.65191 0.00000 0.00000 -0.65191 0.00000 0.00000 0.00000 1.30382 0.00000 0.00000 1.30382 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 798.272 0.000 0.000 798.272 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.469 0.000 0.000 -100.469 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4155944E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4155944E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3893746E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3893746E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1313233E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1313233E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104877E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104877E-01 :DEN : DENSITY INTEGRALS = -7306.537014 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51830 0.20496 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28704 -0.51830 -0.76875 v5,v5c,v5x -0.51989 0.20496 -0.72485 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14895 0.74860 -0.59965 v5,v5c,v5x 0.14895 0.74860 -0.59965 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4906543 -3.4906543 -3.4842625 -3.4842625 -3.4811108 :EIG00006: -3.4796978 -2.5413929 -2.5386475 -2.1099725 -2.1098088 :EIG00011: -2.1090081 -2.1090077 -2.1086556 -2.1086556 -2.1085773 :EIG00016: -2.1085773 -2.1071921 -2.1071783 -1.3820262 -1.3256443 :EIG00021: -1.1457663 -1.1457663 -1.1417608 -1.1414549 -1.1414549 :EIG00026: -1.1166858 -0.4273000 -0.3423737 -0.0393832 -0.0393832 :EIG00031: -0.0338374 0.0032286 0.0698005 0.0698005 0.1104793 :EIG00036: 0.1569124 0.1958833 0.1958833 0.2385580 0.2829082 :EIG00041: 0.2829082 0.3505176 0.3763982 0.3988376 0.4225211 :EIG00046: 0.4225211 0.4448868 0.4999410 0.6154239 0.6154239 :EIG00051: 0.6699309 0.6776556 0.7193987 0.7198132 0.7793631 :EIG00056: 0.7976266 0.8167923 0.8668704 0.8668704 0.8748536 :EIG00061: 0.8778834 0.8778834 0.9235972 0.9293155 1.0158841 :EIG00066: 1.0246509 1.0246509 1.1679633 1.2417606 1.2549929 :EIG00071: 1.2549929 1.2789329 1.4461361 1.4484507 1.4513860 :EIG00076: 1.4513860 1.4624606 1.4624606 1.5029309 1.5633585 :EIG00081: 1.6046036 1.6795025 1.7254869 1.7284537 1.7284537 :EIG00086: 1.7945482 1.8118120 1.8118120 1.8269603 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181181 0.227181 2.00000000 :BAN00039: 39 0.206498 0.284477 2.00000000 :BAN00040: 40 0.227713 0.285164 2.00000000 :BAN00041: 41 0.262541 0.317210 2.00000000 :BAN00042: 42 0.284714 0.353092 2.00000000 :BAN00043: 43 0.288628 0.388039 2.00000000 :BAN00044: 44 0.291052 0.398845 2.00000000 :BAN00045: 45 0.347808 0.423006 1.91136082 :BAN00046: 46 0.347808 0.423006 1.87331006 :BAN00047: 47 0.377759 0.509055 0.11840138 :BAN00048: 48 0.377958 0.523398 0.09692775 :BAN00049: 49 0.469499 0.615424 0.00000000 :BAN00050: 50 0.469499 0.615424 0.00000000 :BAN00051: 51 0.658946 0.741131 0.00000000 :BAN00052: 52 0.675988 0.760197 0.00000000 :BAN00053: 53 0.716574 0.785649 0.00000000 Energy to separate low and high energystates: -0.11224 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89924 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49475 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059549 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4422 6.1888 0.0280 2.1280 4.3142 0.0000 1.3081 1.2568 1.1948 2.4292 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4459 0.0731 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1667 0.3791 0.1997 6.1157 0.3309 0.0219 0.2471 :VZZ001: EFG INSIDE SPHERE 1 = 1.032857 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788939 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1710 1.591610.0137 0.0104 0.5473 1.0443 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0840 -0.3476 0.0107 -0.5226 9.9573 -2.1087 0.0003 -2.3621 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1773 1.5809 0.2037 0.0564 0.3128 0.0101 0.3288 :VZZ002: EFG INSIDE SPHERE 2 = -4.394598 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892900 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1425 0.0056 -0.9327 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0964 0.0965 0.0800 0.1782 0.1359 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.030086 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346776 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3414 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1426 5.3196 0.0074 0.0096 0.1441 0.0019 0.1042 :VZZ004: EFG INSIDE SPHERE 4 = 1.324041 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.912876839 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3031058696 = 26.1767991282 sum_i Sigma_oo(i)*n(i)/2= 81.9374331166 *n/2= 81.9479548861 :EORB -0.682780271732 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.384839772 Ry :2S 001: 2S -59.310290719 Ry :2PP001: 2P* -51.012388991 Ry :2P 001: 2P -50.094975794 Ry :3S 001: 3S -5.978668221 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 621.475 0.000 0.000 -621.475 :1S 002: 1S -860.212055502 Ry :2S 002: 2S -108.345205632 Ry :2PP002: 2P* -96.701658312 Ry :2P 002: 2P -94.014387153 Ry :3S 002: 3S -13.102598586 Ry :3PP002: 3P* -9.191576035 Ry :3P 002: 3P -8.822539620 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.268 0.000 0.000 97.268 :1S 003: 1S -289.310732267 Ry :2S 003: 2S -29.514783173 Ry :2PP003: 2P* -23.843428009 Ry :2P 003: 2P -23.572392408 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777417457 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.974749 0.000000 14883.112682 14889.087431 :RTO002: 2 39.006024 0.000000 34991.533108 35030.539131 :RTO003: 3 61.133883 0.000000 6037.073287 6098.207170 :RTO004: 4 23.387028 0.000000 439.213097 462.600125 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8235999 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0586153 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7880790 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929003 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467763 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8273533 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0588061 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878446 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928991 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467736 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001483 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002638 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000600 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000720 :DIS : CHARGE DISTANCE ( 0.0002638 for atom 2 spin 1) 0.0001360 :BIG check (qbig,qrms,qtot) 0.879D-04 0.112D-03 0.136D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95802 DISTAN 0.0001805 :CHARG: CLM CHARGE TOTAL 4.31733 DISTAN 0.0002672 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.463D+01 :INFO : Number of Memory Steps 8 Skipping 372 :INFO : Reduction 1.4479 Expected 0.9823 Next 0.3216 All 1.6339 :INFO : Bounds 0.530D-01 0.200D+00 0.311D+00 0.530D-01 :DIRM : MEMORY 8/8 RESCALE 4.633 RED 1.448 PRED 0.982 NEXT 0.322 :INFO : DMIXM and Projections 0.530D-01 0.322D+00 :DIRP : |BROYD|= 0.773D-03 |PRATT|= 0.163D-03 ANGLE= 62.1 DEGREES :DIRB : |BROYD|= 0.187D-02 |PRATT|= 0.615D-03 ANGLE= 37.0 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8274282 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0587940 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878214 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929008 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467697 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.909602 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 176.797 0.000 0.000 176.797 partial forces :FOR003: 3.ATOM 3.201 0.000 0.000 -3.201 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 176.797 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.201 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 176.797000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.201000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE856:856. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39257E+00 :EFG001: EFG = 0.94904 *10**21 V / m**2 V20 TOT/SRF= 0.82189 -0.02313 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.47452 0.00000 0.00000 -0.47452 0.00000 0.00000 0.00000 -0.47452 0.00000 0.00000 -0.47452 0.00000 0.00000 0.00000 0.94904 0.00000 0.00000 0.94904 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17753E+00 :EFG002: EFG = -4.36731 *10**21 V / m**2 V20 TOT/SRF= -3.78220 -0.01402 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.18366 0.00000 0.00000 2.18366 0.00000 0.00000 0.00000 2.18366 0.00000 0.00000 2.18366 0.00000 0.00000 0.00000 -4.36731 0.00000 0.00000 -4.36731 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10533E+00 :EFG003: EFG = -0.04553 *10**21 V / m**2 V20 TOT/SRF= -0.03943 -0.01081 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02276 0.00000 0.00000 0.02276 0.00000 0.00000 0.00000 0.02276 0.00000 0.00000 0.02276 0.00000 0.00000 0.00000 -0.04553 0.00000 0.00000 -0.04553 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51435E+00 :EFG004: EFG = 1.30433 *10**21 V / m**2 V20 TOT/SRF= 1.12958 -0.01519 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65216 0.00000 0.00000 -0.65216 0.00000 0.00000 0.00000 -0.65216 0.00000 0.00000 -0.65216 0.00000 0.00000 0.00000 1.30433 0.00000 0.00000 1.30433 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 797.522 0.000 0.000 797.522 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.494 0.000 0.000 -100.494 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4155073E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4155073E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3894340E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3894340E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312858E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312858E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104849E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104849E-01 :DEN : DENSITY INTEGRALS = -7306.535551 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51832 0.20497 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28706 -0.51832 -0.76875 v5,v5c,v5x -0.51988 0.20497 -0.72484 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14894 0.74860 -0.59966 v5,v5c,v5x 0.14894 0.74860 -0.59966 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4906723 -3.4906723 -3.4842806 -3.4842806 -3.4811353 :EIG00006: -3.4797222 -2.5413979 -2.5386526 -2.1099789 -2.1098152 :EIG00011: -2.1090147 -2.1090143 -2.1086584 -2.1086584 -2.1085801 :EIG00016: -2.1085801 -2.1071939 -2.1071801 -1.3820311 -1.3256491 :EIG00021: -1.1457709 -1.1457709 -1.1417667 -1.1414595 -1.1414595 :EIG00026: -1.1166915 -0.4273000 -0.3423741 -0.0393877 -0.0393877 :EIG00031: -0.0338411 0.0032243 0.0697957 0.0697957 0.1104739 :EIG00036: 0.1569075 0.1958733 0.1958733 0.2385441 0.2829017 :EIG00041: 0.2829017 0.3505024 0.3763851 0.3988255 0.4225080 :EIG00046: 0.4225080 0.4448701 0.4999372 0.6154147 0.6154147 :EIG00051: 0.6699301 0.6776522 0.7193954 0.7198117 0.7793586 :EIG00056: 0.7976224 0.8167877 0.8668654 0.8668654 0.8748488 :EIG00061: 0.8778787 0.8778787 0.9235935 0.9293100 1.0158806 :EIG00066: 1.0246462 1.0246462 1.1679616 1.2417584 1.2549905 :EIG00071: 1.2549905 1.2789271 1.4461299 1.4484474 1.4513814 :EIG00076: 1.4513814 1.4624565 1.4624565 1.5029296 1.5633581 :EIG00081: 1.6046020 1.6795024 1.7254888 1.7284510 1.7284510 :EIG00086: 1.7945448 1.8118098 1.8118098 1.8269600 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181177 0.227178 2.00000000 :BAN00039: 39 0.206489 0.284464 2.00000000 :BAN00040: 40 0.227703 0.285157 2.00000000 :BAN00041: 41 0.262535 0.317195 2.00000000 :BAN00042: 42 0.284703 0.353076 2.00000000 :BAN00043: 43 0.288613 0.388027 2.00000000 :BAN00044: 44 0.291050 0.398833 2.00000000 :BAN00045: 45 0.347793 0.422992 1.91136716 :BAN00046: 46 0.347793 0.422992 1.87333131 :BAN00047: 47 0.377742 0.509046 0.11840376 :BAN00048: 48 0.377941 0.523390 0.09691473 :BAN00049: 49 0.469483 0.615415 0.00000000 :BAN00050: 50 0.469483 0.615415 0.00000000 :BAN00051: 51 0.658945 0.741126 0.00000000 :BAN00052: 52 0.675985 0.760194 0.00000000 :BAN00053: 53 0.716575 0.785644 0.00000000 Energy to separate low and high energystates: -0.11225 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89923 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49474 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059652 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4422 6.1889 0.0280 2.1280 4.3142 0.0000 1.3081 1.2567 1.1948 2.4293 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4459 0.0731 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1667 0.3791 0.1997 6.1158 0.3309 0.0219 0.2471 :VZZ001: EFG INSIDE SPHERE 1 = 1.030424 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788906 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1710 1.591610.0137 0.0104 0.5473 1.0443 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0840 -0.3476 0.0107 -0.5226 9.9573 -2.1087 0.0003 -2.3621 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1773 1.5809 0.2037 0.0564 0.3128 0.0101 0.3288 :VZZ002: EFG INSIDE SPHERE 2 = -4.393752 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892895 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1425 0.0056 -0.9327 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0963 0.0965 0.0800 0.1782 0.1359 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.029908 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346776 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3414 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1426 5.3196 0.0074 0.0096 0.1441 0.0019 0.1042 :VZZ004: EFG INSIDE SPHERE 4 = 1.323999 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.913589954 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3031058696 = 26.1767991282 sum_i Sigma_oo(i)*n(i)/2= 81.9374331166 *n/2= 81.9479548861 :EORB -0.682780271732 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.384882776 Ry :2S 001: 2S -59.310317834 Ry :2PP001: 2P* -51.012417980 Ry :2P 001: 2P -50.095004611 Ry :3S 001: 3S -5.978689170 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 621.124 0.000 0.000 -621.124 :1S 002: 1S -860.212049034 Ry :2S 002: 2S -108.345202750 Ry :2PP002: 2P* -96.701654697 Ry :2P 002: 2P -94.014383634 Ry :3S 002: 3S -13.102602835 Ry :3PP002: 3P* -9.191580272 Ry :3P 002: 3P -8.822543955 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.280 0.000 0.000 97.280 :1S 003: 1S -289.310735923 Ry :2S 003: 2S -29.514785808 Ry :2PP003: 2P* -23.843430728 Ry :2P 003: 2P -23.572395126 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777419807 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.974760 0.000000 14883.113492 14889.088252 :RTO002: 2 39.006040 0.000000 34991.537596 35030.543637 :RTO003: 3 61.133879 0.000000 6037.072714 6098.206593 :RTO004: 4 23.387030 0.000000 439.213080 462.600109 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8234718 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0587177 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7880462 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928948 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467762 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8274282 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0587940 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878214 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929008 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467697 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001816 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002423 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000335 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000715 :DIS : CHARGE DISTANCE ( 0.0002423 for atom 2 spin 1) 0.0001322 :BIG check (qbig,qrms,qtot) 0.808D-04 0.111D-03 0.132D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95758 DISTAN 0.0001608 :CHARG: CLM CHARGE TOTAL 4.31733 DISTAN 0.0002317 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.451D+01 :INFO : Number of Memory Steps 8 Skipping 373 :INFO : Reduction 0.8790 Expected 0.3216 Next 0.3510 All 0.8687 :INFO : Bounds 0.610D-01 0.200D+00 0.285D+00 0.610D-01 :DIRM : MEMORY 8/8 RESCALE 4.512 RED 0.879 PRED 0.322 NEXT 0.351 :INFO : DMIXM and Projections 0.610D-01 0.351D+00 :DIRP : |BROYD|= 0.571D-03 |PRATT|= 0.163D-03 ANGLE= 71.2 DEGREES :DIRB : |BROYD|= 0.158D-02 |PRATT|= 0.614D-03 ANGLE= 37.4 DEGREES MSEC1 MIXING SCHEME WITH 0.061 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8274618 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0587889 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878073 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929032 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467697 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.909618 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 176.398 0.000 0.000 176.398 partial forces :FOR003: 3.ATOM 3.214 0.000 0.000 -3.214 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 176.398 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.214 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 176.398000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.214000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE857:857. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39256E+00 :EFG001: EFG = 0.94586 *10**21 V / m**2 V20 TOT/SRF= 0.81914 -0.02313 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.47293 0.00000 0.00000 -0.47293 0.00000 0.00000 0.00000 -0.47293 0.00000 0.00000 -0.47293 0.00000 0.00000 0.00000 0.94586 0.00000 0.00000 0.94586 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17753E+00 :EFG002: EFG = -4.37586 *10**21 V / m**2 V20 TOT/SRF= -3.78961 -0.01404 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.18793 0.00000 0.00000 2.18793 0.00000 0.00000 0.00000 2.18793 0.00000 0.00000 2.18793 0.00000 0.00000 0.00000 -4.37586 0.00000 0.00000 -4.37586 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10533E+00 :EFG003: EFG = -0.04538 *10**21 V / m**2 V20 TOT/SRF= -0.03930 -0.01078 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02269 0.00000 0.00000 0.02269 0.00000 0.00000 0.00000 0.02269 0.00000 0.00000 0.02269 0.00000 0.00000 0.00000 -0.04538 0.00000 0.00000 -0.04538 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51435E+00 :EFG004: EFG = 1.30463 *10**21 V / m**2 V20 TOT/SRF= 1.12985 -0.01519 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65232 0.00000 0.00000 -0.65232 0.00000 0.00000 0.00000 -0.65232 0.00000 0.00000 -0.65232 0.00000 0.00000 0.00000 1.30463 0.00000 0.00000 1.30463 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 797.115 0.000 0.000 797.115 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.573 0.000 0.000 -100.573 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154772E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154772E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3895013E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3895013E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312556E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312556E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104821E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104821E-01 :DEN : DENSITY INTEGRALS = -7306.535518 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51833 0.20498 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28707 -0.51833 -0.76875 v5,v5c,v5x -0.51986 0.20498 -0.72484 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14893 0.74860 -0.59966 v5,v5c,v5x 0.14893 0.74860 -0.59966 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4906686 -3.4906686 -3.4842768 -3.4842768 -3.4811435 :EIG00006: -3.4797305 -2.5413987 -2.5386534 -2.1099864 -2.1098227 :EIG00011: -2.1090224 -2.1090219 -2.1086629 -2.1086629 -2.1085846 :EIG00016: -2.1085846 -2.1071975 -2.1071837 -1.3820275 -1.3256449 :EIG00021: -1.1457713 -1.1457713 -1.1417684 -1.1414600 -1.1414600 :EIG00026: -1.1166925 -0.4273028 -0.3423766 -0.0393838 -0.0393838 :EIG00031: -0.0338376 0.0032282 0.0697998 0.0697998 0.1104710 :EIG00036: 0.1569092 0.1958691 0.1958691 0.2385446 0.2828983 :EIG00041: 0.2828983 0.3504973 0.3763810 0.3988316 0.4225034 :EIG00046: 0.4225034 0.4448730 0.4999365 0.6154112 0.6154112 :EIG00051: 0.6699285 0.6776518 0.7193975 0.7198108 0.7793581 :EIG00056: 0.7976217 0.8167868 0.8668636 0.8668636 0.8748470 :EIG00061: 0.8778768 0.8778768 0.9235933 0.9293063 1.0158775 :EIG00066: 1.0246435 1.0246435 1.1679630 1.2417576 1.2549895 :EIG00071: 1.2549895 1.2789256 1.4461253 1.4484414 1.4513778 :EIG00076: 1.4513778 1.4624554 1.4624554 1.5029296 1.5633580 :EIG00081: 1.6046019 1.6795032 1.7254897 1.7284485 1.7284485 :EIG00086: 1.7945475 1.8118087 1.8118087 1.8269581 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181173 0.227176 2.00000000 :BAN00039: 39 0.206485 0.284461 2.00000000 :BAN00040: 40 0.227701 0.285156 2.00000000 :BAN00041: 41 0.262534 0.317193 2.00000000 :BAN00042: 42 0.284700 0.353072 2.00000000 :BAN00043: 43 0.288610 0.388023 2.00000000 :BAN00044: 44 0.291049 0.398839 2.00000000 :BAN00045: 45 0.347790 0.422988 1.91137364 :BAN00046: 46 0.347790 0.422988 1.87332812 :BAN00047: 47 0.377738 0.509044 0.11839688 :BAN00048: 48 0.377937 0.523389 0.09690137 :BAN00049: 49 0.469482 0.615411 0.00000000 :BAN00050: 50 0.469482 0.615411 0.00000000 :BAN00051: 51 0.658945 0.741125 0.00000000 :BAN00052: 52 0.675985 0.760193 0.00000000 :BAN00053: 53 0.716573 0.785643 0.00000000 Energy to separate low and high energystates: -0.11224 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89922 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49474 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059644 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4422 6.1889 0.0280 2.1280 4.3142 0.0000 1.3081 1.2567 1.1947 2.4294 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4459 0.0731 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1667 0.3791 0.1997 6.1158 0.3309 0.0219 0.2471 :VZZ001: EFG INSIDE SPHERE 1 = 1.026604 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788908 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1710 1.591610.0137 0.0104 0.5473 1.0443 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0840 -0.3476 0.0107 -0.5227 9.9573 -2.1087 0.0003 -2.3621 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1773 1.5809 0.2037 0.0564 0.3128 0.0101 0.3288 :VZZ002: EFG INSIDE SPHERE 2 = -4.393335 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892895 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1425 0.0056 -0.9327 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0963 0.0965 0.0800 0.1782 0.1359 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.029765 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346773 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3414 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1426 5.3196 0.0074 0.0096 0.1441 0.0019 0.1042 :VZZ004: EFG INSIDE SPHERE 4 = 1.323994 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.913715287 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3031058696 = 26.1767991282 sum_i Sigma_oo(i)*n(i)/2= 81.9374331166 *n/2= 81.9479548861 :EORB -0.682780271732 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.384883148 Ry :2S 001: 2S -59.310308095 Ry :2PP001: 2P* -51.012409204 Ry :2P 001: 2P -50.094995751 Ry :3S 001: 3S -5.978688931 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 620.948 0.000 0.000 -620.948 :1S 002: 1S -860.212049197 Ry :2S 002: 2S -108.345204940 Ry :2PP002: 2P* -96.701656477 Ry :2P 002: 2P -94.014385467 Ry :3S 002: 3S -13.102608491 Ry :3PP002: 3P* -9.191585923 Ry :3P 002: 3P -8.822549652 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.317 0.000 0.000 97.317 :1S 003: 1S -289.310733888 Ry :2S 003: 2S -29.514783713 Ry :2PP003: 2P* -23.843428620 Ry :2P 003: 2P -23.572393022 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777411296 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.974787 0.000000 14883.113908 14889.088695 :RTO002: 2 39.006089 0.000000 34991.541147 35030.547236 :RTO003: 3 61.133874 0.000000 6037.072257 6098.206131 :RTO004: 4 23.387019 0.000000 439.213063 462.600082 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8234893 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0587100 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7880485 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928951 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467726 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8274617 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0587889 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878073 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929032 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467697 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001887 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002531 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000152 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000679 :DIS : CHARGE DISTANCE ( 0.0002531 for atom 2 spin 1) 0.0001312 :BIG check (qbig,qrms,qtot) 0.844D-04 0.114D-03 0.131D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95724 DISTAN 0.0001515 :CHARG: CLM CHARGE TOTAL 4.31734 DISTAN 0.0002006 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.437D+01 :INFO : Number of Memory Steps 8 Skipping 374 :INFO : Reduction 0.9047 Expected 0.3510 Next 0.3669 All 0.8709 :INFO : Bounds 0.700D-01 0.200D+00 0.273D+00 0.700D-01 :DIRM : MEMORY 8/8 RESCALE 4.375 RED 0.905 PRED 0.351 NEXT 0.367 :INFO : DMIXM and Projections 0.700D-01 0.367D+00 :DIRP : |BROYD|= 0.358D-03 |PRATT|= 0.171D-03 ANGLE= 37.8 DEGREES :DIRB : |BROYD|= 0.173D-02 |PRATT|= 0.613D-03 ANGLE= 22.0 DEGREES MSEC1 MIXING SCHEME WITH 0.070 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8274435 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0587912 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878097 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929024 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467748 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.909612 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 176.167 0.000 0.000 176.167 partial forces :FOR003: 3.ATOM 3.256 0.000 0.000 -3.256 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 176.167 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.256 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 176.167000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.256000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE858:858. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39257E+00 :EFG001: EFG = 0.94533 *10**21 V / m**2 V20 TOT/SRF= 0.81868 -0.02311 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.47266 0.00000 0.00000 -0.47266 0.00000 0.00000 0.00000 -0.47266 0.00000 0.00000 -0.47266 0.00000 0.00000 0.00000 0.94533 0.00000 0.00000 0.94533 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17753E+00 :EFG002: EFG = -4.38370 *10**21 V / m**2 V20 TOT/SRF= -3.79640 -0.01405 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19185 0.00000 0.00000 2.19185 0.00000 0.00000 0.00000 2.19185 0.00000 0.00000 2.19185 0.00000 0.00000 0.00000 -4.38370 0.00000 0.00000 -4.38370 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10533E+00 :EFG003: EFG = -0.04463 *10**21 V / m**2 V20 TOT/SRF= -0.03865 -0.01078 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02232 0.00000 0.00000 0.02232 0.00000 0.00000 0.00000 0.02232 0.00000 0.00000 0.02232 0.00000 0.00000 0.00000 -0.04463 0.00000 0.00000 -0.04463 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51434E+00 :EFG004: EFG = 1.30446 *10**21 V / m**2 V20 TOT/SRF= 1.12970 -0.01520 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65223 0.00000 0.00000 -0.65223 0.00000 0.00000 0.00000 -0.65223 0.00000 0.00000 -0.65223 0.00000 0.00000 0.00000 1.30446 0.00000 0.00000 1.30446 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 796.055 0.000 0.000 796.055 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.555 0.000 0.000 -100.555 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154609E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154609E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3895364E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3895364E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312528E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312528E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104842E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104842E-01 :DEN : DENSITY INTEGRALS = -7306.535280 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51832 0.20498 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28706 -0.51832 -0.76874 v5,v5c,v5x -0.51986 0.20498 -0.72484 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14893 0.74860 -0.59967 v5,v5c,v5x 0.14893 0.74860 -0.59967 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4906646 -3.4906646 -3.4842729 -3.4842729 -3.4811448 :EIG00006: -3.4797318 -2.5414042 -2.5386589 -2.1099883 -2.1098246 :EIG00011: -2.1090241 -2.1090236 -2.1086633 -2.1086633 -2.1085850 :EIG00016: -2.1085850 -2.1071976 -2.1071838 -1.3820211 -1.3256366 :EIG00021: -1.1457768 -1.1457768 -1.1417737 -1.1414656 -1.1414656 :EIG00026: -1.1166965 -0.4272971 -0.3423733 -0.0393778 -0.0393778 :EIG00031: -0.0338314 0.0032350 0.0698076 0.0698076 0.1104720 :EIG00036: 0.1569163 0.1958726 0.1958726 0.2385491 0.2829024 :EIG00041: 0.2829024 0.3504972 0.3763792 0.3988394 0.4225055 :EIG00046: 0.4225055 0.4448762 0.4999369 0.6154104 0.6154104 :EIG00051: 0.6699307 0.6776484 0.7194024 0.7198087 0.7793525 :EIG00056: 0.7976173 0.8167810 0.8668611 0.8668611 0.8748434 :EIG00061: 0.8778735 0.8778735 0.9235933 0.9293077 1.0158762 :EIG00066: 1.0246428 1.0246428 1.1679642 1.2417571 1.2549898 :EIG00071: 1.2549898 1.2789222 1.4461257 1.4484418 1.4513789 :EIG00076: 1.4513789 1.4624552 1.4624552 1.5029271 1.5633615 :EIG00081: 1.6046024 1.6795002 1.7254921 1.7284478 1.7284478 :EIG00086: 1.7945442 1.8118092 1.8118092 1.8269598 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181177 0.227179 2.00000000 :BAN00039: 39 0.206489 0.284462 2.00000000 :BAN00040: 40 0.227705 0.285156 2.00000000 :BAN00041: 41 0.262538 0.317197 2.00000000 :BAN00042: 42 0.284705 0.353073 2.00000000 :BAN00043: 43 0.288611 0.388021 2.00000000 :BAN00044: 44 0.291052 0.398847 2.00000000 :BAN00045: 45 0.347791 0.422990 1.91137720 :BAN00046: 46 0.347791 0.422990 1.87332735 :BAN00047: 47 0.377741 0.509045 0.11839807 :BAN00048: 48 0.377940 0.523390 0.09689738 :BAN00049: 49 0.469484 0.615410 0.00000000 :BAN00050: 50 0.469484 0.615410 0.00000000 :BAN00051: 51 0.658941 0.741124 0.00000000 :BAN00052: 52 0.675981 0.760191 0.00000000 :BAN00053: 53 0.716577 0.785641 0.00000000 Energy to separate low and high energystates: -0.11224 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89923 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49474 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059623 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4422 6.1889 0.0280 2.1280 4.3142 0.0000 1.3081 1.2567 1.1947 2.4294 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4459 0.0731 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1667 0.3791 0.1997 6.1157 0.3309 0.0219 0.2471 :VZZ001: EFG INSIDE SPHERE 1 = 1.025038 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788908 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591610.0137 0.0104 0.5473 1.0443 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0840 -0.3476 0.0107 -0.5227 9.9573 -2.1087 0.0003 -2.3621 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1773 1.5809 0.2037 0.0564 0.3128 0.0101 0.3288 :VZZ002: EFG INSIDE SPHERE 2 = -4.393421 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892905 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1425 0.0056 -0.9327 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0963 0.0965 0.0800 0.1782 0.1359 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.029688 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346757 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3414 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1426 5.3196 0.0074 0.0096 0.1441 0.0019 0.1042 :VZZ004: EFG INSIDE SPHERE 4 = 1.324037 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.913587086 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3031058696 = 26.1767991282 sum_i Sigma_oo(i)*n(i)/2= 81.9374331166 *n/2= 81.9479548861 :EORB -0.682780271732 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.384905671 Ry :2S 001: 2S -59.310319425 Ry :2PP001: 2P* -51.012422103 Ry :2P 001: 2P -50.095008507 Ry :3S 001: 3S -5.978687120 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 620.299 0.000 0.000 -620.299 :1S 002: 1S -860.212051310 Ry :2S 002: 2S -108.345207971 Ry :2PP002: 2P* -96.701659395 Ry :2P 002: 2P -94.014388398 Ry :3S 002: 3S -13.102609848 Ry :3PP002: 3P* -9.191587179 Ry :3P 002: 3P -8.822550834 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.333 0.000 0.000 97.333 :1S 003: 1S -289.310740458 Ry :2S 003: 2S -29.514789384 Ry :2PP003: 2P* -23.843434382 Ry :2P 003: 2P -23.572398779 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777382402 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.974752 0.000000 14883.114013 14889.088765 :RTO002: 2 39.006013 0.000000 34991.541797 35030.547810 :RTO003: 3 61.133909 0.000000 6037.072214 6098.206123 :RTO004: 4 23.386938 0.000000 439.213039 462.599977 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8235436 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0586890 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7880482 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929044 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467575 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8274435 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0587912 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878097 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929024 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467748 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001998 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002439 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000134 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000332 :DIS : CHARGE DISTANCE ( 0.0002439 for atom 2 spin 1) 0.0001226 :BIG check (qbig,qrms,qtot) 0.813D-04 0.112D-03 0.123D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95713 DISTAN 0.0001321 :CHARG: CLM CHARGE TOTAL 4.31734 DISTAN 0.0001612 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.423D+01 :INFO : Number of Memory Steps 8 Skipping 375 :INFO : Reduction 0.8387 Expected 0.3669 Next 0.3214 All 0.8088 :INFO : Bounds 0.866D-01 0.200D+00 0.311D+00 0.866D-01 :DIRM : MEMORY 8/8 RESCALE 4.227 RED 0.839 PRED 0.367 NEXT 0.321 :INFO : DMIXM and Projections 0.866D-01 0.321D+00 :DIRP : |BROYD|= 0.708D-03 |PRATT|= 0.178D-03 ANGLE= 23.3 DEGREES :DIRB : |BROYD|= 0.307D-02 |PRATT|= 0.611D-03 ANGLE= 17.8 DEGREES MSEC1 MIXING SCHEME WITH 0.087 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8273712 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0587799 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878545 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929047 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467752 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.909606 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.756 0.000 0.000 175.756 partial forces :FOR003: 3.ATOM 3.222 0.000 0.000 -3.222 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.756 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.222 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.756000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.222000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE859:859. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39257E+00 :EFG001: EFG = 0.95008 *10**21 V / m**2 V20 TOT/SRF= 0.82279 -0.02306 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.47504 0.00000 0.00000 -0.47504 0.00000 0.00000 0.00000 -0.47504 0.00000 0.00000 -0.47504 0.00000 0.00000 0.00000 0.95008 0.00000 0.00000 0.95008 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17754E+00 :EFG002: EFG = -4.39591 *10**21 V / m**2 V20 TOT/SRF= -3.80697 -0.01408 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19796 0.00000 0.00000 2.19796 0.00000 0.00000 0.00000 2.19796 0.00000 0.00000 2.19796 0.00000 0.00000 0.00000 -4.39591 0.00000 0.00000 -4.39591 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10533E+00 :EFG003: EFG = -0.04317 *10**21 V / m**2 V20 TOT/SRF= -0.03738 -0.01077 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02158 0.00000 0.00000 0.02158 0.00000 0.00000 0.00000 0.02158 0.00000 0.00000 0.02158 0.00000 0.00000 0.00000 -0.04317 0.00000 0.00000 -0.04317 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51434E+00 :EFG004: EFG = 1.30405 *10**21 V / m**2 V20 TOT/SRF= 1.12934 -0.01520 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65202 0.00000 0.00000 -0.65202 0.00000 0.00000 0.00000 -0.65202 0.00000 0.00000 -0.65202 0.00000 0.00000 0.00000 1.30405 0.00000 0.00000 1.30405 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 794.341 0.000 0.000 794.341 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.495 0.000 0.000 -100.495 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4155412E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4155412E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3896015E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3896015E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312588E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312588E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104902E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104902E-01 :DEN : DENSITY INTEGRALS = -7306.536548 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51831 0.20498 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28703 -0.51831 -0.76872 v5,v5c,v5x -0.51986 0.20498 -0.72484 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14893 0.74860 -0.59967 v5,v5c,v5x 0.14893 0.74860 -0.59967 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4906535 -3.4906535 -3.4842618 -3.4842618 -3.4811639 :EIG00006: -3.4797509 -2.5414047 -2.5386594 -2.1099678 -2.1098041 :EIG00011: -2.1090033 -2.1090028 -2.1086406 -2.1086406 -2.1085623 :EIG00016: -2.1085623 -2.1071745 -2.1071607 -1.3820118 -1.3256257 :EIG00021: -1.1457773 -1.1457773 -1.1417747 -1.1414660 -1.1414660 :EIG00026: -1.1166964 -0.4272862 -0.3423629 -0.0393692 -0.0393692 :EIG00031: -0.0338215 0.0032449 0.0698181 0.0698181 0.1104735 :EIG00036: 0.1569290 0.1958724 0.1958724 0.2385584 0.2829060 :EIG00041: 0.2829060 0.3504838 0.3763688 0.3988572 0.4225029 :EIG00046: 0.4225029 0.4448868 0.4999409 0.6154100 0.6154100 :EIG00051: 0.6699349 0.6776446 0.7194127 0.7198057 0.7793514 :EIG00056: 0.7976162 0.8167797 0.8668613 0.8668613 0.8748429 :EIG00061: 0.8778737 0.8778737 0.9235963 0.9293055 1.0158730 :EIG00066: 1.0246446 1.0246446 1.1679681 1.2417602 1.2549935 :EIG00071: 1.2549935 1.2789243 1.4461260 1.4484408 1.4513772 :EIG00076: 1.4513772 1.4624577 1.4624577 1.5029242 1.5633661 :EIG00081: 1.6046035 1.6794951 1.7254933 1.7284464 1.7284464 :EIG00086: 1.7945443 1.8118132 1.8118132 1.8269578 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181180 0.227184 2.00000000 :BAN00039: 39 0.206490 0.284459 2.00000000 :BAN00040: 40 0.227709 0.285160 2.00000000 :BAN00041: 41 0.262546 0.317201 2.00000000 :BAN00042: 42 0.284707 0.353062 2.00000000 :BAN00043: 43 0.288606 0.388012 2.00000000 :BAN00044: 44 0.291059 0.398864 2.00000000 :BAN00045: 45 0.347786 0.422988 1.91139965 :BAN00046: 46 0.347786 0.422988 1.87333138 :BAN00047: 47 0.377737 0.509045 0.11840360 :BAN00048: 48 0.377936 0.523394 0.09687427 :BAN00049: 49 0.469484 0.615410 0.00000000 :BAN00050: 50 0.469484 0.615410 0.00000000 :BAN00051: 51 0.658938 0.741123 0.00000000 :BAN00052: 52 0.675978 0.760192 0.00000000 :BAN00053: 53 0.716581 0.785641 0.00000000 Energy to separate low and high energystates: -0.11223 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89923 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49475 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059645 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4422 6.1889 0.0280 2.1280 4.3142 0.0000 1.3082 1.2565 1.1947 2.4295 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4459 0.0731 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1667 0.3791 0.1997 6.1158 0.3309 0.0219 0.2471 :VZZ001: EFG INSIDE SPHERE 1 = 1.016009 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788868 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591610.0137 0.0104 0.5473 1.0443 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0840 -0.3476 0.0107 -0.5227 9.9573 -2.1087 0.0003 -2.3621 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1773 1.5809 0.2037 0.0564 0.3128 0.0101 0.3288 :VZZ002: EFG INSIDE SPHERE 2 = -4.393020 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892910 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1425 0.0056 -0.9327 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0963 0.0965 0.0800 0.1782 0.1359 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.029484 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346742 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1426 5.3196 0.0074 0.0096 0.1441 0.0019 0.1042 :VZZ004: EFG INSIDE SPHERE 4 = 1.324123 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.912890103 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3031058696 = 26.1767991282 sum_i Sigma_oo(i)*n(i)/2= 81.9374331166 *n/2= 81.9479548861 :EORB -0.682780271732 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.384944970 Ry :2S 001: 2S -59.310336260 Ry :2PP001: 2P* -51.012441922 Ry :2P 001: 2P -50.095028059 Ry :3S 001: 3S -5.978685891 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 619.192 0.000 0.000 -619.192 :1S 002: 1S -860.212019667 Ry :2S 002: 2S -108.345181954 Ry :2PP002: 2P* -96.701632553 Ry :2P 002: 2P -94.014361661 Ry :3S 002: 3S -13.102587685 Ry :3PP002: 3P* -9.191564947 Ry :3P 002: 3P -8.822528614 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.342 0.000 0.000 97.342 :1S 003: 1S -289.310742108 Ry :2S 003: 2S -29.514789670 Ry :2PP003: 2P* -23.843434803 Ry :2P 003: 2P -23.572399192 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777350840 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.974803 0.000000 14883.113919 14889.088723 :RTO002: 2 39.005550 0.000000 34991.541597 35030.547147 :RTO003: 3 61.133920 0.000000 6037.072271 6098.206191 :RTO004: 4 23.386861 0.000000 439.213020 462.599880 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8235972 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0587116 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7880083 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929101 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467424 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8273712 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0587799 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878545 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929047 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467752 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001554 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001605 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000161 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000316 :DIS : CHARGE DISTANCE ( 0.0001605 for atom 2 spin 1) 0.0000909 :BIG check (qbig,qrms,qtot) 0.535D-04 0.800D-04 0.909D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95702 DISTAN 0.0000843 :CHARG: CLM CHARGE TOTAL 4.31734 DISTAN 0.0000879 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.405D+01 :INFO : Number of Memory Steps 8 Skipping 376 :INFO : Reduction 0.5934 Expected 0.3214 Next 0.2548 All 0.5533 :INFO : Bounds 0.156D+00 0.200D+00 0.393D+00 0.156D+00 :DIRM : MEMORY 8/8 RESCALE 4.052 RED 0.593 PRED 0.321 NEXT 0.255 :INFO : DMIXM and Projections 0.156D+00 0.255D+00 :DIRP : |BROYD|= 0.730D-03 |PRATT|= 0.197D-03 ANGLE= 20.1 DEGREES :DIRB : |BROYD|= 0.270D-02 |PRATT|= 0.609D-03 ANGLE= 15.7 DEGREES MSEC1 MIXING SCHEME WITH 0.156 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8272809 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0587582 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879283 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929099 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467632 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.909612 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.149 0.000 0.000 175.149 partial forces :FOR003: 3.ATOM 3.153 0.000 0.000 -3.153 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.149 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.153 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.149000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.153000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE860:860. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39255E+00 :EFG001: EFG = 0.95864 *10**21 V / m**2 V20 TOT/SRF= 0.83020 -0.02299 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.47932 0.00000 0.00000 -0.47932 0.00000 0.00000 0.00000 -0.47932 0.00000 0.00000 -0.47932 0.00000 0.00000 0.00000 0.95864 0.00000 0.00000 0.95864 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17756E+00 :EFG002: EFG = -4.40400 *10**21 V / m**2 V20 TOT/SRF= -3.81397 -0.01412 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20200 0.00000 0.00000 2.20200 0.00000 0.00000 0.00000 2.20200 0.00000 0.00000 2.20200 0.00000 0.00000 0.00000 -4.40400 0.00000 0.00000 -4.40400 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10533E+00 :EFG003: EFG = -0.04211 *10**21 V / m**2 V20 TOT/SRF= -0.03646 -0.01075 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02105 0.00000 0.00000 0.02105 0.00000 0.00000 0.00000 0.02105 0.00000 0.00000 0.02105 0.00000 0.00000 0.00000 -0.04211 0.00000 0.00000 -0.04211 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51435E+00 :EFG004: EFG = 1.30383 *10**21 V / m**2 V20 TOT/SRF= 1.12915 -0.01521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65192 0.00000 0.00000 -0.65192 0.00000 0.00000 0.00000 -0.65192 0.00000 0.00000 -0.65192 0.00000 0.00000 0.00000 1.30383 0.00000 0.00000 1.30383 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 793.037 0.000 0.000 793.037 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.415 0.000 0.000 -100.415 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4157768E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4157768E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3896994E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3896994E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312648E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312648E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104967E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104967E-01 :DEN : DENSITY INTEGRALS = -7306.539495 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51830 0.20497 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28701 -0.51830 -0.76871 v5,v5c,v5x -0.51986 0.20497 -0.72484 :VZERY:v0,v0c,v0x -0.71386 0.00000 -0.71386 v5,v5c,v5x -0.71386 0.00000 -0.71386 :VZERX:v0,v0c,v0x 0.14892 0.74861 -0.59968 v5,v5c,v5x 0.14892 0.74861 -0.59968 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4906285 -3.4906285 -3.4842366 -3.4842366 -3.4811872 :EIG00006: -3.4797743 -2.5413984 -2.5386531 -2.1099302 -2.1097664 :EIG00011: -2.1089651 -2.1089647 -2.1086011 -2.1086011 -2.1085228 :EIG00016: -2.1085228 -2.1071349 -2.1071211 -1.3820130 -1.3256279 :EIG00021: -1.1457708 -1.1457708 -1.1417698 -1.1414595 -1.1414595 :EIG00026: -1.1166922 -0.4272756 -0.3423494 -0.0393703 -0.0393703 :EIG00031: -0.0338197 0.0032443 0.0698160 0.0698160 0.1104763 :EIG00036: 0.1569438 0.1958705 0.1958705 0.2385759 0.2829088 :EIG00041: 0.2829088 0.3504670 0.3763583 0.3988866 0.4225000 :EIG00046: 0.4225000 0.4449109 0.4999479 0.6154140 0.6154140 :EIG00051: 0.6699382 0.6776441 0.7194270 0.7198033 0.7793572 :EIG00056: 0.7976205 0.8167856 0.8668645 0.8668645 0.8748468 :EIG00061: 0.8778781 0.8778781 0.9236004 0.9293006 1.0158690 :EIG00066: 1.0246487 1.0246487 1.1679739 1.2417673 1.2549994 :EIG00071: 1.2549994 1.2789320 1.4461280 1.4484384 1.4513726 :EIG00076: 1.4513726 1.4624612 1.4624612 1.5029239 1.5633691 :EIG00081: 1.6046038 1.6794914 1.7254915 1.7284448 1.7284448 :EIG00086: 1.7945480 1.8118198 1.8118198 1.8269516 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181181 0.227191 2.00000000 :BAN00039: 39 0.206489 0.284456 2.00000000 :BAN00040: 40 0.227715 0.285167 2.00000000 :BAN00041: 41 0.262555 0.317210 2.00000000 :BAN00042: 42 0.284708 0.353048 2.00000000 :BAN00043: 43 0.288602 0.388003 2.00000000 :BAN00044: 44 0.291066 0.398894 2.00000000 :BAN00045: 45 0.347782 0.422985 1.91143337 :BAN00046: 46 0.347782 0.422985 1.87332736 :BAN00047: 47 0.377733 0.509050 0.11840579 :BAN00048: 48 0.377932 0.523402 0.09683879 :BAN00049: 49 0.469491 0.615414 0.00000000 :BAN00050: 50 0.469491 0.615414 0.00000000 :BAN00051: 51 0.658938 0.741125 0.00000000 :BAN00052: 52 0.675977 0.760195 0.00000000 :BAN00053: 53 0.716584 0.785644 0.00000000 Energy to separate low and high energystates: -0.11223 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89923 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49475 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059661 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4422 6.1889 0.0280 2.1280 4.3142 0.0000 1.3083 1.2564 1.1946 2.4297 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4459 0.0731 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1667 0.3791 0.1997 6.1158 0.3309 0.0219 0.2471 :VZZ001: EFG INSIDE SPHERE 1 = 1.001615 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788813 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591510.0137 0.0104 0.5473 1.0443 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0839 -0.3476 0.0107 -0.5227 9.9573 -2.1086 0.0003 -2.3620 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1773 1.5808 0.2037 0.0564 0.3128 0.0101 0.3288 :VZZ002: EFG INSIDE SPHERE 2 = -4.392447 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892907 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1425 0.0056 -0.9327 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0963 0.0965 0.0800 0.1782 0.1359 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.029245 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346750 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1426 5.3196 0.0074 0.0096 0.1441 0.0019 0.1042 :VZZ004: EFG INSIDE SPHERE 4 = 1.324096 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.911789316 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3031058696 = 26.1767991282 sum_i Sigma_oo(i)*n(i)/2= 81.9374331166 *n/2= 81.9479548861 :EORB -0.682780271732 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.384960714 Ry :2S 001: 2S -59.310327009 Ry :2PP001: 2P* -51.012435576 Ry :2P 001: 2P -50.095021459 Ry :3S 001: 3S -5.978675398 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.312 0.000 0.000 -618.312 :1S 002: 1S -860.211962265 Ry :2S 002: 2S -108.345133247 Ry :2PP002: 2P* -96.701582532 Ry :2P 002: 2P -94.014311812 Ry :3S 002: 3S -13.102547810 Ry :3PP002: 3P* -9.191525089 Ry :3P 002: 3P -8.822488876 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.323 0.000 0.000 97.323 :1S 003: 1S -289.310737808 Ry :2S 003: 2S -29.514783502 Ry :2PP003: 2P* -23.843428823 Ry :2P 003: 2P -23.572393202 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777357460 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.974960 0.000000 14883.113577 14889.088536 :RTO002: 2 39.004859 0.000000 34991.541339 35030.546198 :RTO003: 3 61.133899 0.000000 6037.072304 6098.206203 :RTO004: 4 23.386895 0.000000 439.213029 462.599924 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8236660 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0587274 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879530 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929073 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467502 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8272809 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0587582 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879283 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929099 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467632 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000509 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000470 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000138 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000121 :DIS : CHARGE DISTANCE ( 0.0000509 for atom 1 spin 1) 0.0000310 :BIG check (qbig,qrms,qtot) 0.170D-04 0.254D-04 0.310D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95695 DISTAN 0.0000389 :CHARG: CLM CHARGE TOTAL 4.31734 DISTAN 0.0000216 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.367D+01 :INFO : Number of Memory Steps 8 Skipping 377 :INFO : Reduction 0.3695 Expected 0.2548 Next 0.6612 All 0.2712 :INFO : Bounds 0.313D+00 0.200D+00 0.151D+00 0.151D+00 :DIRM : MEMORY 8/8 RESCALE 3.673 RED 0.370 PRED 0.255 NEXT 0.661 :INFO : DMIXM and Projections 0.151D+00 0.661D+00 :DIRP : |BROYD|= 0.138D-03 |PRATT|= 0.796D-04 ANGLE= 13.9 DEGREES :DIRB : |BROYD|= 0.288D-03 |PRATT|= 0.158D-03 ANGLE= 16.6 DEGREES MSEC1 MIXING SCHEME WITH 0.151 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8272869 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0587548 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879349 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929091 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467578 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.909616 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.725 0.000 0.000 174.725 partial forces :FOR003: 3.ATOM 3.092 0.000 0.000 -3.092 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.725 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.092 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.725000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.092000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE861:861. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39255E+00 :EFG001: EFG = 0.95840 *10**21 V / m**2 V20 TOT/SRF= 0.83000 -0.02299 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.47920 0.00000 0.00000 -0.47920 0.00000 0.00000 0.00000 -0.47920 0.00000 0.00000 -0.47920 0.00000 0.00000 0.00000 0.95840 0.00000 0.00000 0.95840 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17757E+00 :EFG002: EFG = -4.40404 *10**21 V / m**2 V20 TOT/SRF= -3.81401 -0.01411 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20202 0.00000 0.00000 2.20202 0.00000 0.00000 0.00000 2.20202 0.00000 0.00000 2.20202 0.00000 0.00000 0.00000 -4.40404 0.00000 0.00000 -4.40404 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10533E+00 :EFG003: EFG = -0.04221 *10**21 V / m**2 V20 TOT/SRF= -0.03655 -0.01075 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02110 0.00000 0.00000 0.02110 0.00000 0.00000 0.00000 0.02110 0.00000 0.00000 0.02110 0.00000 0.00000 0.00000 -0.04221 0.00000 0.00000 -0.04221 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51434E+00 :EFG004: EFG = 1.30401 *10**21 V / m**2 V20 TOT/SRF= 1.12931 -0.01522 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65201 0.00000 0.00000 -0.65201 0.00000 0.00000 0.00000 -0.65201 0.00000 0.00000 -0.65201 0.00000 0.00000 0.00000 1.30401 0.00000 0.00000 1.30401 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 792.722 0.000 0.000 792.722 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.372 0.000 0.000 -100.372 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4158564E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4158564E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897327E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897327E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312624E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312624E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104982E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104982E-01 :DEN : DENSITY INTEGRALS = -7306.539137 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51830 0.20497 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28701 -0.51830 -0.76871 v5,v5c,v5x -0.51987 0.20497 -0.72484 :VZERY:v0,v0c,v0x -0.71386 0.00000 -0.71386 v5,v5c,v5x -0.71386 0.00000 -0.71386 :VZERX:v0,v0c,v0x 0.14892 0.74861 -0.59969 v5,v5c,v5x 0.14892 0.74861 -0.59969 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4906310 -3.4906310 -3.4842391 -3.4842391 -3.4811917 :EIG00006: -3.4797788 -2.5414005 -2.5386552 -2.1099267 -2.1097630 :EIG00011: -2.1089617 -2.1089612 -2.1085979 -2.1085979 -2.1085196 :EIG00016: -2.1085196 -2.1071319 -2.1071181 -1.3820203 -1.3256360 :EIG00021: -1.1457727 -1.1457727 -1.1417719 -1.1414614 -1.1414614 :EIG00026: -1.1166949 -0.4272728 -0.3423466 -0.0393776 -0.0393776 :EIG00031: -0.0338256 0.0032373 0.0698081 0.0698081 0.1104763 :EIG00036: 0.1569434 0.1958701 0.1958701 0.2385744 0.2829096 :EIG00041: 0.2829096 0.3504646 0.3763561 0.3988852 0.4224986 :EIG00046: 0.4224986 0.4449086 0.4999472 0.6154140 0.6154140 :EIG00051: 0.6699386 0.6776431 0.7194275 0.7198029 0.7793556 :EIG00056: 0.7976191 0.8167843 0.8668631 0.8668631 0.8748454 :EIG00061: 0.8778769 0.8778769 0.9235987 0.9293001 1.0158687 :EIG00066: 1.0246484 1.0246484 1.1679730 1.2417677 1.2549993 :EIG00071: 1.2549993 1.2789306 1.4461287 1.4484399 1.4513719 :EIG00076: 1.4513719 1.4624599 1.4624599 1.5029233 1.5633694 :EIG00081: 1.6046026 1.6794905 1.7254911 1.7284447 1.7284447 :EIG00086: 1.7945443 1.8118199 1.8118199 1.8269518 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181183 0.227192 2.00000000 :BAN00039: 39 0.206489 0.284454 2.00000000 :BAN00040: 40 0.227715 0.285167 2.00000000 :BAN00041: 41 0.262555 0.317208 2.00000000 :BAN00042: 42 0.284707 0.353045 2.00000000 :BAN00043: 43 0.288600 0.388000 2.00000000 :BAN00044: 44 0.291067 0.398892 2.00000000 :BAN00045: 45 0.347779 0.422983 1.91143301 :BAN00046: 46 0.347779 0.422983 1.87332876 :BAN00047: 47 0.377730 0.509049 0.11840383 :BAN00048: 48 0.377929 0.523401 0.09683439 :BAN00049: 49 0.469488 0.615414 0.00000000 :BAN00050: 50 0.469488 0.615414 0.00000000 :BAN00051: 51 0.658937 0.741124 0.00000000 :BAN00052: 52 0.675976 0.760194 0.00000000 :BAN00053: 53 0.716585 0.785642 0.00000000 Energy to separate low and high energystates: -0.11224 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89923 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49475 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059687 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4422 6.1889 0.0280 2.1280 4.3142 0.0000 1.3083 1.2564 1.1946 2.4297 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4459 0.0731 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1667 0.3791 0.1997 6.1158 0.3309 0.0219 0.2471 :VZZ001: EFG INSIDE SPHERE 1 = 1.000981 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788797 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591510.0137 0.0104 0.5473 1.0443 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0839 -0.3476 0.0107 -0.5227 9.9573 -2.1086 0.0003 -2.3620 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1773 1.5808 0.2037 0.0564 0.3128 0.0101 0.3288 :VZZ002: EFG INSIDE SPHERE 2 = -4.392415 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892906 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1425 0.0056 -0.9326 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0964 0.0965 0.0800 0.1782 0.1359 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.029221 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346757 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1426 5.3196 0.0074 0.0096 0.1441 0.0019 0.1042 :VZZ004: EFG INSIDE SPHERE 4 = 1.324028 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.911919377 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3031058696 = 26.1767991282 sum_i Sigma_oo(i)*n(i)/2= 81.9374331166 *n/2= 81.9479548861 :EORB -0.682780271732 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.384977438 Ry :2S 001: 2S -59.310335502 Ry :2PP001: 2P* -51.012445052 Ry :2P 001: 2P -50.095030846 Ry :3S 001: 3S -5.978678642 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.120 0.000 0.000 -618.120 :1S 002: 1S -860.211957110 Ry :2S 002: 2S -108.345129552 Ry :2PP002: 2P* -96.701578610 Ry :2P 002: 2P -94.014307919 Ry :3S 002: 3S -13.102544735 Ry :3PP002: 3P* -9.191521962 Ry :3P 002: 3P -8.822485734 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.303 0.000 0.000 97.303 :1S 003: 1S -289.310743561 Ry :2S 003: 2S -29.514787546 Ry :2PP003: 2P* -23.843433054 Ry :2P 003: 2P -23.572397421 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777369660 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.974973 0.000000 14883.113620 14889.088594 :RTO002: 2 39.004766 0.000000 34991.541880 35030.546646 :RTO003: 3 61.133911 0.000000 6037.072254 6098.206166 :RTO004: 4 23.386921 0.000000 439.213031 462.599952 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8236342 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0587534 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879378 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929056 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467570 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8272869 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0587548 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879349 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929091 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467578 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000377 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000243 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000082 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000046 :DIS : CHARGE DISTANCE ( 0.0000377 for atom 1 spin 1) 0.0000187 :BIG check (qbig,qrms,qtot) 0.126D-04 0.162D-04 0.187D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95690 DISTAN 0.0000295 :CHARG: CLM CHARGE TOTAL 4.31734 DISTAN 0.0000143 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.334D+01 :INFO : Number of Memory Steps 8 Skipping 378 :INFO : Reduction 0.7114 Expected 0.6612 Next 0.3642 All 0.6842 :INFO : Bounds 0.221D+00 0.200D+00 0.275D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.337 RED 0.711 PRED 0.661 NEXT 0.364 :INFO : DMIXM and Projections 0.200D+00 0.364D+00 :DIRP : |BROYD|= 0.283D-03 |PRATT|= 0.724D-04 ANGLE= 6.6 DEGREES :DIRB : |BROYD|= 0.535D-03 |PRATT|= 0.140D-03 ANGLE= 7.2 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8272945 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0587548 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879372 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929062 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467545 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.909622 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.602 0.000 0.000 174.602 partial forces :FOR003: 3.ATOM 3.069 0.000 0.000 -3.069 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.602 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.069 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.602000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.069000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE862:862. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39254E+00 :EFG001: EFG = 0.95714 *10**21 V / m**2 V20 TOT/SRF= 0.82890 -0.02300 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.47857 0.00000 0.00000 -0.47857 0.00000 0.00000 0.00000 -0.47857 0.00000 0.00000 -0.47857 0.00000 0.00000 0.00000 0.95714 0.00000 0.00000 0.95714 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17757E+00 :EFG002: EFG = -4.40199 *10**21 V / m**2 V20 TOT/SRF= -3.81224 -0.01410 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20100 0.00000 0.00000 2.20100 0.00000 0.00000 0.00000 2.20100 0.00000 0.00000 2.20100 0.00000 0.00000 0.00000 -4.40199 0.00000 0.00000 -4.40199 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10533E+00 :EFG003: EFG = -0.04260 *10**21 V / m**2 V20 TOT/SRF= -0.03689 -0.01075 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02130 0.00000 0.00000 0.02130 0.00000 0.00000 0.00000 0.02130 0.00000 0.00000 0.02130 0.00000 0.00000 0.00000 -0.04260 0.00000 0.00000 -0.04260 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51434E+00 :EFG004: EFG = 1.30432 *10**21 V / m**2 V20 TOT/SRF= 1.12957 -0.01522 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65216 0.00000 0.00000 -0.65216 0.00000 0.00000 0.00000 -0.65216 0.00000 0.00000 -0.65216 0.00000 0.00000 0.00000 1.30432 0.00000 0.00000 1.30432 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 792.321 0.000 0.000 792.321 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.386 0.000 0.000 -100.386 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4160521E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4160521E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898198E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898198E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312581E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312581E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105009E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105009E-01 :DEN : DENSITY INTEGRALS = -7306.538129 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51831 0.20497 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28701 -0.51831 -0.76870 v5,v5c,v5x -0.51987 0.20497 -0.72484 :VZERY:v0,v0c,v0x -0.71386 0.00000 -0.71386 v5,v5c,v5x -0.71386 0.00000 -0.71386 :VZERX:v0,v0c,v0x 0.14892 0.74861 -0.59969 v5,v5c,v5x 0.14892 0.74861 -0.59969 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4906360 -3.4906360 -3.4842441 -3.4842441 -3.4811947 :EIG00006: -3.4797817 -2.5414022 -2.5386569 -2.1099324 -2.1097687 :EIG00011: -2.1089675 -2.1089670 -2.1086047 -2.1086047 -2.1085264 :EIG00016: -2.1085264 -2.1071391 -2.1071253 -1.3820222 -1.3256379 :EIG00021: -1.1457741 -1.1457741 -1.1417732 -1.1414628 -1.1414628 :EIG00026: -1.1166963 -0.4272733 -0.3423468 -0.0393794 -0.0393794 :EIG00031: -0.0338270 0.0032358 0.0698062 0.0698062 0.1104739 :EIG00036: 0.1569401 0.1958680 0.1958680 0.2385693 0.2829081 :EIG00041: 0.2829081 0.3504624 0.3763536 0.3988807 0.4224960 :EIG00046: 0.4224960 0.4449027 0.4999453 0.6154127 0.6154127 :EIG00051: 0.6699378 0.6776426 0.7194262 0.7198034 0.7793548 :EIG00056: 0.7976181 0.8167836 0.8668621 0.8668621 0.8748438 :EIG00061: 0.8778762 0.8778762 0.9235979 0.9292986 1.0158689 :EIG00066: 1.0246465 1.0246465 1.1679715 1.2417659 1.2549979 :EIG00071: 1.2549979 1.2789300 1.4461274 1.4484393 1.4513698 :EIG00076: 1.4513698 1.4624590 1.4624590 1.5029220 1.5633687 :EIG00081: 1.6046019 1.6794895 1.7254893 1.7284440 1.7284440 :EIG00086: 1.7945427 1.8118185 1.8118185 1.8269514 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181182 0.227192 2.00000000 :BAN00039: 39 0.206487 0.284451 2.00000000 :BAN00040: 40 0.227712 0.285164 2.00000000 :BAN00041: 41 0.262553 0.317204 2.00000000 :BAN00042: 42 0.284703 0.353043 2.00000000 :BAN00043: 43 0.288596 0.387998 2.00000000 :BAN00044: 44 0.291065 0.398888 2.00000000 :BAN00045: 45 0.347776 0.422981 1.91143203 :BAN00046: 46 0.347776 0.422981 1.87333423 :BAN00047: 47 0.377727 0.509047 0.11840062 :BAN00048: 48 0.377926 0.523399 0.09683312 :BAN00049: 49 0.469484 0.615413 0.00000000 :BAN00050: 50 0.469484 0.615413 0.00000000 :BAN00051: 51 0.658938 0.741123 0.00000000 :BAN00052: 52 0.675976 0.760194 0.00000000 :BAN00053: 53 0.716585 0.785641 0.00000000 Energy to separate low and high energystates: -0.11224 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89923 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49475 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059710 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4422 6.1890 0.0280 2.1280 4.3142 0.0000 1.3083 1.2564 1.1946 2.4297 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4459 0.0731 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1667 0.3791 0.1997 6.1158 0.3309 0.0219 0.2471 :VZZ001: EFG INSIDE SPHERE 1 = 1.001567 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788790 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591510.0137 0.0104 0.5473 1.0443 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0839 -0.3476 0.0107 -0.5227 9.9573 -2.1086 0.0003 -2.3620 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1773 1.5808 0.2037 0.0564 0.3128 0.0101 0.3288 :VZZ002: EFG INSIDE SPHERE 2 = -4.392556 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892904 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1425 0.0056 -0.9326 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0964 0.0965 0.0800 0.1782 0.1359 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.029209 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346757 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3414 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1426 5.3196 0.0074 0.0096 0.1441 0.0019 0.1042 :VZZ004: EFG INSIDE SPHERE 4 = 1.324013 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.912217872 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3031058696 = 26.1767991282 sum_i Sigma_oo(i)*n(i)/2= 81.9374331166 *n/2= 81.9479548861 :EORB -0.682780271732 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385001550 Ry :2S 001: 2S -59.310345941 Ry :2PP001: 2P* -51.012457053 Ry :2P 001: 2P -50.095042708 Ry :3S 001: 3S -5.978682864 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 617.865 0.000 0.000 -617.865 :1S 002: 1S -860.211965457 Ry :2S 002: 2S -108.345138915 Ry :2PP002: 2P* -96.701587832 Ry :2P 002: 2P -94.014317157 Ry :3S 002: 3S -13.102551930 Ry :3PP002: 3P* -9.191529005 Ry :3P 002: 3P -8.822492679 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.320 0.000 0.000 97.320 :1S 003: 1S -289.310751785 Ry :2S 003: 2S -29.514792933 Ry :2PP003: 2P* -23.843438752 Ry :2P 003: 2P -23.572403099 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777369352 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.974998 0.000000 14883.113571 14889.088569 :RTO002: 2 39.004764 0.000000 34991.542908 35030.547672 :RTO003: 3 61.133941 0.000000 6037.072167 6098.206109 :RTO004: 4 23.386922 0.000000 439.213024 462.599946 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8236043 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0587765 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879305 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929043 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467574 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8272945 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0587548 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879372 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929062 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467545 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000238 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000092 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000033 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000035 :DIS : CHARGE DISTANCE ( 0.0000238 for atom 1 spin 1) 0.0000099 :BIG check (qbig,qrms,qtot) 0.792D-05 0.917D-05 0.993D-05 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95683 DISTAN 0.0000078 :CHARG: CLM CHARGE TOTAL 4.31734 DISTAN 0.0000068 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.321D+01 :INFO : Number of Memory Steps 8 Skipping 379 :INFO : Reduction 0.3840 Expected 0.3642 Next 0.4588 All 0.4312 :INFO : Bounds 0.400D+00 0.200D+00 0.218D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.215 RED 0.384 PRED 0.364 NEXT 0.459 :INFO : DMIXM and Projections 0.200D+00 0.459D+00 :DIRP : |BROYD|= 0.531D-04 |PRATT|= 0.184D-04 ANGLE= 11.9 DEGREES :DIRB : |BROYD|= 0.105D-03 |PRATT|= 0.598D-04 ANGLE= 34.6 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8272875 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0587583 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879367 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929056 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467556 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.909626 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.456 0.000 0.000 174.456 partial forces :FOR003: 3.ATOM 3.066 0.000 0.000 -3.066 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.456 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.066 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.456000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.066000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE863:863. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39254E+00 :EFG001: EFG = 0.95731 *10**21 V / m**2 V20 TOT/SRF= 0.82906 -0.02300 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.47866 0.00000 0.00000 -0.47866 0.00000 0.00000 0.00000 -0.47866 0.00000 0.00000 -0.47866 0.00000 0.00000 0.00000 0.95731 0.00000 0.00000 0.95731 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17757E+00 :EFG002: EFG = -4.40104 *10**21 V / m**2 V20 TOT/SRF= -3.81141 -0.01410 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20052 0.00000 0.00000 2.20052 0.00000 0.00000 0.00000 2.20052 0.00000 0.00000 2.20052 0.00000 0.00000 0.00000 -4.40104 0.00000 0.00000 -4.40104 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10533E+00 :EFG003: EFG = -0.04270 *10**21 V / m**2 V20 TOT/SRF= -0.03698 -0.01075 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02135 0.00000 0.00000 0.02135 0.00000 0.00000 0.00000 0.02135 0.00000 0.00000 0.02135 0.00000 0.00000 0.00000 -0.04270 0.00000 0.00000 -0.04270 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51434E+00 :EFG004: EFG = 1.30433 *10**21 V / m**2 V20 TOT/SRF= 1.12958 -0.01522 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65216 0.00000 0.00000 -0.65216 0.00000 0.00000 0.00000 -0.65216 0.00000 0.00000 -0.65216 0.00000 0.00000 0.00000 1.30433 0.00000 0.00000 1.30433 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 792.358 0.000 0.000 792.358 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.410 0.000 0.000 -100.410 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4160958E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4160958E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898403E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898403E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312583E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312583E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105011E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105011E-01 :DEN : DENSITY INTEGRALS = -7306.538413 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51831 0.20497 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28701 -0.51831 -0.76870 v5,v5c,v5x -0.51987 0.20497 -0.72484 :VZERY:v0,v0c,v0x -0.71386 0.00000 -0.71386 v5,v5c,v5x -0.71386 0.00000 -0.71386 :VZERX:v0,v0c,v0x 0.14892 0.74861 -0.59969 v5,v5c,v5x 0.14892 0.74861 -0.59969 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4906313 -3.4906313 -3.4842394 -3.4842394 -3.4811903 :EIG00006: -3.4797774 -2.5414019 -2.5386565 -2.1099334 -2.1097696 :EIG00011: -2.1089684 -2.1089679 -2.1086058 -2.1086058 -2.1085275 :EIG00016: -2.1085275 -2.1071403 -2.1071265 -1.3820202 -1.3256357 :EIG00021: -1.1457738 -1.1457738 -1.1417728 -1.1414625 -1.1414625 :EIG00026: -1.1166957 -0.4272740 -0.3423475 -0.0393775 -0.0393775 :EIG00031: -0.0338254 0.0032376 0.0698084 0.0698084 0.1104743 :EIG00036: 0.1569415 0.1958695 0.1958695 0.2385724 0.2829088 :EIG00041: 0.2829088 0.3504653 0.3763558 0.3988847 0.4224981 :EIG00046: 0.4224981 0.4449067 0.4999457 0.6154138 0.6154138 :EIG00051: 0.6699375 0.6776430 0.7194274 0.7198035 0.7793551 :EIG00056: 0.7976184 0.8167838 0.8668624 0.8668624 0.8748440 :EIG00061: 0.8778765 0.8778765 0.9235985 0.9292991 1.0158690 :EIG00066: 1.0246466 1.0246466 1.1679720 1.2417658 1.2549978 :EIG00071: 1.2549978 1.2789306 1.4461276 1.4484387 1.4513700 :EIG00076: 1.4513700 1.4624594 1.4624594 1.5029220 1.5633690 :EIG00081: 1.6046023 1.6794895 1.7254890 1.7284439 1.7284439 :EIG00086: 1.7945436 1.8118184 1.8118184 1.8269511 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181182 0.227192 2.00000000 :BAN00039: 39 0.206489 0.284453 2.00000000 :BAN00040: 40 0.227714 0.285165 2.00000000 :BAN00041: 41 0.262554 0.317207 2.00000000 :BAN00042: 42 0.284705 0.353046 2.00000000 :BAN00043: 43 0.288599 0.388000 2.00000000 :BAN00044: 44 0.291065 0.398892 2.00000000 :BAN00045: 45 0.347779 0.422983 1.91143319 :BAN00046: 46 0.347779 0.422983 1.87333139 :BAN00047: 47 0.377730 0.509048 0.11840041 :BAN00048: 48 0.377929 0.523401 0.09683501 :BAN00049: 49 0.469487 0.615414 0.00000000 :BAN00050: 50 0.469487 0.615414 0.00000000 :BAN00051: 51 0.658938 0.741123 0.00000000 :BAN00052: 52 0.675976 0.760194 0.00000000 :BAN00053: 53 0.716584 0.785642 0.00000000 Energy to separate low and high energystates: -0.11224 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89923 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49479 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059215 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4423 6.1884 0.0280 2.1279 4.3143 0.0000 1.3088 1.2542 1.1936 2.4318 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4459 0.0731 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1666 0.3792 0.1996 6.1153 0.3308 0.0219 0.2472 :VZZ001: EFG INSIDE SPHERE 1 = 0.886806 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788640 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591310.0138 0.0104 0.5473 1.0440 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0839 -0.3476 0.0107 -0.5227 9.9573 -2.1086 0.0003 -2.3620 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1773 1.5806 0.2036 0.0565 0.3125 0.0101 0.3287 :VZZ002: EFG INSIDE SPHERE 2 = -4.420007 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892878 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1425 0.0056 -0.9327 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0799 0.1782 0.1357 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.030745 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346756 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1423 5.3196 0.0074 0.0096 0.1439 0.0019 0.1041 :VZZ004: EFG INSIDE SPHERE 4 = 1.323993 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.914391084 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3261475154 = 26.179694254 sum_i Sigma_oo(i)*n(i)/2= 81.9556006652 *n/2= 81.9699704134 :EORB -0.68262943508 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.384993871 Ry :2S 001: 2S -59.310338219 Ry :2PP001: 2P* -51.012449275 Ry :2P 001: 2P -50.095034936 Ry :3S 001: 3S -5.978677986 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 617.883 0.000 0.000 -617.883 :1S 002: 1S -860.211965709 Ry :2S 002: 2S -108.345139311 Ry :2PP002: 2P* -96.701588187 Ry :2P 002: 2P -94.014317517 Ry :3S 002: 3S -13.102553008 Ry :3PP002: 3P* -9.191530079 Ry :3P 002: 3P -8.822493763 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.333 0.000 0.000 97.333 :1S 003: 1S -289.310750875 Ry :2S 003: 2S -29.514792384 Ry :2PP003: 2P* -23.843438163 Ry :2P 003: 2P -23.572402513 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777365458 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.975068 0.000000 14883.113475 14889.088543 :RTO002: 2 39.003018 0.000000 34991.542895 35030.545913 :RTO003: 3 61.133737 0.000000 6037.072161 6098.205898 :RTO004: 4 23.386904 0.000000 439.213021 462.599925 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8249508 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0582812 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877807 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928781 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467556 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8272875 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0587583 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879367 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929056 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467556 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012078 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001555 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000217 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000016 :DIS : CHARGE DISTANCE ( 0.0012078 for atom 1 spin 1) 0.0003467 :BIG check (qbig,qrms,qtot) 0.403D-03 0.431D-03 0.347D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95683 DISTAN 0.0001555 :CHARG: CLM CHARGE TOTAL 4.31734 DISTAN 0.0003307 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.331D+01 :INFO : Number of Memory Steps 8 Skipping 380 :INFO : Reduction 37.2676 Expected 0.4588 Next 0.0157 All 46.6830 :INFO : Bounds 0.100D+00 0.200D+00 0.639D+01 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.308 RED 37.268 PRED 0.459 NEXT 0.016 :INFO : DMIXM and Projections 0.100D+00 0.157D-01 :DIRP : |BROYD|= 0.860D-04 |PRATT|= 0.190D-03 ANGLE= 69.8 DEGREES :DIRB : |BROYD|= 0.163D-03 |PRATT|= 0.140D-02 ANGLE= 66.9 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8272918 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0587562 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879357 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929064 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467558 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.911753 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.475 0.000 0.000 174.475 partial forces :FOR003: 3.ATOM 3.077 0.000 0.000 -3.077 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.475 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.077 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.475000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.077000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE864:864. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39254E+00 :EFG001: EFG = 0.95714 *10**21 V / m**2 V20 TOT/SRF= 0.82891 -0.02300 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.47857 0.00000 0.00000 -0.47857 0.00000 0.00000 0.00000 -0.47857 0.00000 0.00000 -0.47857 0.00000 0.00000 0.00000 0.95714 0.00000 0.00000 0.95714 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17757E+00 :EFG002: EFG = -4.40266 *10**21 V / m**2 V20 TOT/SRF= -3.81281 -0.01410 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20133 0.00000 0.00000 2.20133 0.00000 0.00000 0.00000 2.20133 0.00000 0.00000 2.20133 0.00000 0.00000 0.00000 -4.40266 0.00000 0.00000 -4.40266 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10533E+00 :EFG003: EFG = -0.04251 *10**21 V / m**2 V20 TOT/SRF= -0.03682 -0.01075 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02126 0.00000 0.00000 0.02126 0.00000 0.00000 0.00000 0.02126 0.00000 0.00000 0.02126 0.00000 0.00000 0.00000 -0.04251 0.00000 0.00000 -0.04251 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51434E+00 :EFG004: EFG = 1.30425 *10**21 V / m**2 V20 TOT/SRF= 1.12952 -0.01522 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65213 0.00000 0.00000 -0.65213 0.00000 0.00000 0.00000 -0.65213 0.00000 0.00000 -0.65213 0.00000 0.00000 0.00000 1.30425 0.00000 0.00000 1.30425 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 792.338 0.000 0.000 792.338 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.391 0.000 0.000 -100.391 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4160256E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4160256E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898121E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898121E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312586E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312586E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105006E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105006E-01 :DEN : DENSITY INTEGRALS = -7306.538298 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51831 0.20497 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28701 -0.51831 -0.76870 v5,v5c,v5x -0.51987 0.20497 -0.72484 :VZERY:v0,v0c,v0x -0.71386 0.00000 -0.71386 v5,v5c,v5x -0.71386 0.00000 -0.71386 :VZERX:v0,v0c,v0x 0.14892 0.74861 -0.59969 v5,v5c,v5x 0.14892 0.74861 -0.59969 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4906345 -3.4906345 -3.4842426 -3.4842426 -3.4811929 :EIG00006: -3.4797800 -2.5414022 -2.5386569 -2.1099324 -2.1097687 :EIG00011: -2.1089675 -2.1089670 -2.1086045 -2.1086045 -2.1085262 :EIG00016: -2.1085262 -2.1071388 -2.1071250 -1.3820208 -1.3256363 :EIG00021: -1.1457742 -1.1457742 -1.1417732 -1.1414629 -1.1414629 :EIG00026: -1.1166962 -0.4272732 -0.3423470 -0.0393781 -0.0393781 :EIG00031: -0.0338259 0.0032371 0.0698078 0.0698078 0.1104743 :EIG00036: 0.1569411 0.1958688 0.1958688 0.2385705 0.2829087 :EIG00041: 0.2829087 0.3504636 0.3763545 0.3988821 0.4224970 :EIG00046: 0.4224970 0.4449041 0.4999456 0.6154129 0.6154129 :EIG00051: 0.6699380 0.6776426 0.7194267 0.7198033 0.7793546 :EIG00056: 0.7976180 0.8167833 0.8668621 0.8668621 0.8748438 :EIG00061: 0.8778761 0.8778761 0.9235982 0.9292991 1.0158689 :EIG00066: 1.0246467 1.0246467 1.1679718 1.2417660 1.2549980 :EIG00071: 1.2549980 1.2789299 1.4461276 1.4484393 1.4513703 :EIG00076: 1.4513703 1.4624592 1.4624592 1.5029220 1.5633691 :EIG00081: 1.6046022 1.6794895 1.7254897 1.7284441 1.7284441 :EIG00086: 1.7945429 1.8118186 1.8118186 1.8269516 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181182 0.227192 2.00000000 :BAN00039: 39 0.206488 0.284452 2.00000000 :BAN00040: 40 0.227713 0.285165 2.00000000 :BAN00041: 41 0.262554 0.317205 2.00000000 :BAN00042: 42 0.284704 0.353044 2.00000000 :BAN00043: 43 0.288598 0.387999 2.00000000 :BAN00044: 44 0.291065 0.398889 2.00000000 :BAN00045: 45 0.347777 0.422982 1.91143197 :BAN00046: 46 0.347777 0.422982 1.87333296 :BAN00047: 47 0.377728 0.509047 0.11840098 :BAN00048: 48 0.377927 0.523400 0.09683409 :BAN00049: 49 0.469485 0.615413 0.00000000 :BAN00050: 50 0.469485 0.615413 0.00000000 :BAN00051: 51 0.658937 0.741123 0.00000000 :BAN00052: 52 0.675976 0.760194 0.00000000 :BAN00053: 53 0.716585 0.785641 0.00000000 Energy to separate low and high energystates: -0.11224 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89923 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49479 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059232 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4423 6.1884 0.0280 2.1279 4.3143 0.0000 1.3088 1.2542 1.1936 2.4318 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4459 0.0731 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1666 0.3792 0.1996 6.1153 0.3308 0.0219 0.2472 :VZZ001: EFG INSIDE SPHERE 1 = 0.886959 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788635 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591310.0138 0.0104 0.5473 1.0440 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0839 -0.3476 0.0107 -0.5227 9.9573 -2.1086 0.0003 -2.3620 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1773 1.5806 0.2036 0.0565 0.3125 0.0101 0.3287 :VZZ002: EFG INSIDE SPHERE 2 = -4.419891 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892878 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1425 0.0056 -0.9326 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0799 0.1782 0.1357 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.030732 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346755 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1423 5.3196 0.0074 0.0096 0.1439 0.0019 0.1041 :VZZ004: EFG INSIDE SPHERE 4 = 1.323995 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.914438206 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3261475154 = 26.179694254 sum_i Sigma_oo(i)*n(i)/2= 81.9556006652 *n/2= 81.9699704134 :EORB -0.68262943508 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.384997409 Ry :2S 001: 2S -59.310343676 Ry :2PP001: 2P* -51.012454582 Ry :2P 001: 2P -50.095040255 Ry :3S 001: 3S -5.978681291 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 617.877 0.000 0.000 -617.877 :1S 002: 1S -860.211964965 Ry :2S 002: 2S -108.345138265 Ry :2PP002: 2P* -96.701587197 Ry :2P 002: 2P -94.014316521 Ry :3S 002: 3S -13.102551709 Ry :3PP002: 3P* -9.191528800 Ry :3P 002: 3P -8.822492489 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.323 0.000 0.000 97.323 :1S 003: 1S -289.310750498 Ry :2S 003: 2S -29.514792221 Ry :2PP003: 2P* -23.843437976 Ry :2P 003: 2P -23.572402328 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777366185 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.975060 0.000000 14883.113567 14889.088627 :RTO002: 2 39.003009 0.000000 34991.542777 35030.545785 :RTO003: 3 61.133730 0.000000 6037.072177 6098.205907 :RTO004: 4 23.386902 0.000000 439.213023 462.599925 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8249296 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0582985 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877749 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928774 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467554 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8272918 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0587562 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879357 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929064 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467558 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011816 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001589 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000225 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000013 :DIS : CHARGE DISTANCE ( 0.0011816 for atom 1 spin 1) 0.0003411 :BIG check (qbig,qrms,qtot) 0.394D-03 0.422D-03 0.341D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95683 DISTAN 0.0001532 :CHARG: CLM CHARGE TOTAL 4.31734 DISTAN 0.0003249 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.334D+01 :INFO : Number of Memory Steps 8 Skipping 381 :INFO : Reduction 0.9840 Expected 0.0157 Next 0.0093 All 0.9825 :INFO : Bounds 0.102D+00 0.200D+00 0.108D+02 0.102D+00 :DIRM : MEMORY 8/8 RESCALE 3.344 RED 0.984 PRED 0.016 NEXT 0.009 :INFO : DMIXM and Projections 0.102D+00 0.928D-02 :DIRP : |BROYD|= 0.977D-04 |PRATT|= 0.192D-03 ANGLE= 123.0 DEGREES :DIRB : |BROYD|= 0.212D-03 |PRATT|= 0.140D-02 ANGLE= 130.1 DEGREES MSEC1 MIXING SCHEME WITH 0.102 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8272800 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0587564 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879420 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929063 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467552 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.911757 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.461 0.000 0.000 174.461 partial forces :FOR003: 3.ATOM 3.068 0.000 0.000 -3.068 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.461 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.068 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.461000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.068000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE865:865. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39253E+00 :EFG001: EFG = 0.95829 *10**21 V / m**2 V20 TOT/SRF= 0.82990 -0.02300 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.47914 0.00000 0.00000 -0.47914 0.00000 0.00000 0.00000 -0.47914 0.00000 0.00000 -0.47914 0.00000 0.00000 0.00000 0.95829 0.00000 0.00000 0.95829 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17757E+00 :EFG002: EFG = -4.40121 *10**21 V / m**2 V20 TOT/SRF= -3.81156 -0.01410 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20060 0.00000 0.00000 2.20060 0.00000 0.00000 0.00000 2.20060 0.00000 0.00000 2.20060 0.00000 0.00000 0.00000 -4.40121 0.00000 0.00000 -4.40121 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10534E+00 :EFG003: EFG = -0.04265 *10**21 V / m**2 V20 TOT/SRF= -0.03693 -0.01075 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02132 0.00000 0.00000 0.02132 0.00000 0.00000 0.00000 0.02132 0.00000 0.00000 0.02132 0.00000 0.00000 0.00000 -0.04265 0.00000 0.00000 -0.04265 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51434E+00 :EFG004: EFG = 1.30430 *10**21 V / m**2 V20 TOT/SRF= 1.12956 -0.01522 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65215 0.00000 0.00000 -0.65215 0.00000 0.00000 0.00000 -0.65215 0.00000 0.00000 -0.65215 0.00000 0.00000 0.00000 1.30430 0.00000 0.00000 1.30430 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 792.363 0.000 0.000 792.363 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.412 0.000 0.000 -100.412 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4161080E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4161080E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898452E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898452E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312587E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312587E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105012E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105012E-01 :DEN : DENSITY INTEGRALS = -7306.538761 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51831 0.20497 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28701 -0.51831 -0.76870 v5,v5c,v5x -0.51987 0.20497 -0.72484 :VZERY:v0,v0c,v0x -0.71386 0.00000 -0.71386 v5,v5c,v5x -0.71386 0.00000 -0.71386 :VZERX:v0,v0c,v0x 0.14892 0.74861 -0.59969 v5,v5c,v5x 0.14892 0.74861 -0.59969 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4906290 -3.4906290 -3.4842370 -3.4842370 -3.4811928 :EIG00006: -3.4797799 -2.5414005 -2.5386552 -2.1099303 -2.1097665 :EIG00011: -2.1089653 -2.1089648 -2.1086026 -2.1086026 -2.1085243 :EIG00016: -2.1085243 -2.1071371 -2.1071233 -1.3820192 -1.3256347 :EIG00021: -1.1457724 -1.1457724 -1.1417716 -1.1414611 -1.1414611 :EIG00026: -1.1166945 -0.4272740 -0.3423471 -0.0393764 -0.0393764 :EIG00031: -0.0338244 0.0032387 0.0698094 0.0698094 0.1104743 :EIG00036: 0.1569425 0.1958687 0.1958687 0.2385739 0.2829084 :EIG00041: 0.2829084 0.3504635 0.3763548 0.3988871 0.4224975 :EIG00046: 0.4224975 0.4449091 0.4999463 0.6154139 0.6154139 :EIG00051: 0.6699376 0.6776433 0.7194283 0.7198035 0.7793564 :EIG00056: 0.7976194 0.8167850 0.8668632 0.8668632 0.8748448 :EIG00061: 0.8778773 0.8778773 0.9235991 0.9292984 1.0158686 :EIG00066: 1.0246471 1.0246471 1.1679726 1.2417664 1.2549983 :EIG00071: 1.2549983 1.2789318 1.4461275 1.4484380 1.4513694 :EIG00076: 1.4513694 1.4624600 1.4624600 1.5029222 1.5633689 :EIG00081: 1.6046024 1.6794895 1.7254887 1.7284438 1.7284438 :EIG00086: 1.7945449 1.8118189 1.8118189 1.8269503 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181181 0.227192 2.00000000 :BAN00039: 39 0.206488 0.284453 2.00000000 :BAN00040: 40 0.227714 0.285166 2.00000000 :BAN00041: 41 0.262555 0.317207 2.00000000 :BAN00042: 42 0.284705 0.353044 2.00000000 :BAN00043: 43 0.288599 0.387999 2.00000000 :BAN00044: 44 0.291065 0.398894 2.00000000 :BAN00045: 45 0.347779 0.422982 1.91143659 :BAN00046: 46 0.347779 0.422982 1.87333080 :BAN00047: 47 0.377729 0.509049 0.11840088 :BAN00048: 48 0.377928 0.523401 0.09683173 :BAN00049: 49 0.469488 0.615414 0.00000000 :BAN00050: 50 0.469488 0.615414 0.00000000 :BAN00051: 51 0.658938 0.741124 0.00000000 :BAN00052: 52 0.675976 0.760194 0.00000000 :BAN00053: 53 0.716584 0.785642 0.00000000 Energy to separate low and high energystates: -0.11224 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89923 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49479 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059217 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4423 6.1884 0.0280 2.1279 4.3143 0.0000 1.3088 1.2541 1.1936 2.4319 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4459 0.0731 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1666 0.3792 0.1996 6.1153 0.3308 0.0219 0.2472 :VZZ001: EFG INSIDE SPHERE 1 = 0.885361 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788637 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591310.0138 0.0104 0.5473 1.0440 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0839 -0.3476 0.0107 -0.5227 9.9573 -2.1086 0.0003 -2.3620 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1773 1.5806 0.2036 0.0565 0.3125 0.0101 0.3287 :VZZ002: EFG INSIDE SPHERE 2 = -4.419936 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892877 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1425 0.0056 -0.9326 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0799 0.1782 0.1357 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.030731 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346756 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1423 5.3196 0.0074 0.0096 0.1439 0.0019 0.1041 :VZZ004: EFG INSIDE SPHERE 4 = 1.324002 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.914280923 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3261475154 = 26.179694254 sum_i Sigma_oo(i)*n(i)/2= 81.9556006652 *n/2= 81.9699704134 :EORB -0.68262943508 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.384991896 Ry :2S 001: 2S -59.310335774 Ry :2PP001: 2P* -51.012446862 Ry :2P 001: 2P -50.095032520 Ry :3S 001: 3S -5.978677084 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 617.881 0.000 0.000 -617.881 :1S 002: 1S -860.211960660 Ry :2S 002: 2S -108.345134840 Ry :2PP002: 2P* -96.701583620 Ry :2P 002: 2P -94.014312964 Ry :3S 002: 3S -13.102549662 Ry :3PP002: 3P* -9.191526752 Ry :3P 002: 3P -8.822490461 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.333 0.000 0.000 97.333 :1S 003: 1S -289.310748728 Ry :2S 003: 2S -29.514790513 Ry :2PP003: 2P* -23.843436260 Ry :2P 003: 2P -23.572400613 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777364991 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.975084 0.000000 14883.113444 14889.088528 :RTO002: 2 39.002975 0.000000 34991.542817 35030.545792 :RTO003: 3 61.133730 0.000000 6037.072163 6098.205893 :RTO004: 4 23.386905 0.000000 439.213022 462.599928 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8249556 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0582829 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877773 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928773 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467556 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8272800 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0587564 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879420 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929063 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467552 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012197 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001621 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000226 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000025 :DIS : CHARGE DISTANCE ( 0.0012197 for atom 1 spin 1) 0.0003517 :BIG check (qbig,qrms,qtot) 0.407D-03 0.435D-03 0.352D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95683 DISTAN 0.0001586 :CHARG: CLM CHARGE TOTAL 4.31734 DISTAN 0.0003344 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.339D+01 :INFO : Number of Memory Steps 8 Skipping 382 :INFO : Reduction 1.0321 Expected 0.0093 Next 0.0085 All 1.0292 :INFO : Bounds 0.989D-01 0.200D+00 0.117D+02 0.989D-01 :DIRM : MEMORY 8/8 RESCALE 3.386 RED 1.032 PRED 0.009 NEXT 0.009 :INFO : DMIXM and Projections 0.989D-01 0.852D-02 :DIRP : |BROYD|= 0.324D-04 |PRATT|= 0.196D-03 ANGLE= 146.5 DEGREES :DIRB : |BROYD|= 0.895D-04 |PRATT|= 0.140D-02 ANGLE= 140.6 DEGREES MSEC1 MIXING SCHEME WITH 0.099 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8272717 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0587562 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879458 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929066 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467555 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.911754 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.482 0.000 0.000 174.482 partial forces :FOR003: 3.ATOM 3.079 0.000 0.000 -3.079 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.482 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.079 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.482000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.079000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE866:866. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39253E+00 :EFG001: EFG = 0.95922 *10**21 V / m**2 V20 TOT/SRF= 0.83071 -0.02299 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.47961 0.00000 0.00000 -0.47961 0.00000 0.00000 0.00000 -0.47961 0.00000 0.00000 -0.47961 0.00000 0.00000 0.00000 0.95922 0.00000 0.00000 0.95922 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17757E+00 :EFG002: EFG = -4.40064 *10**21 V / m**2 V20 TOT/SRF= -3.81106 -0.01410 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20032 0.00000 0.00000 2.20032 0.00000 0.00000 0.00000 2.20032 0.00000 0.00000 2.20032 0.00000 0.00000 0.00000 -4.40064 0.00000 0.00000 -4.40064 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10534E+00 :EFG003: EFG = -0.04266 *10**21 V / m**2 V20 TOT/SRF= -0.03694 -0.01075 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02133 0.00000 0.00000 0.02133 0.00000 0.00000 0.00000 0.02133 0.00000 0.00000 0.02133 0.00000 0.00000 0.00000 -0.04266 0.00000 0.00000 -0.04266 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51435E+00 :EFG004: EFG = 1.30429 *10**21 V / m**2 V20 TOT/SRF= 1.12955 -0.01522 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65214 0.00000 0.00000 -0.65214 0.00000 0.00000 0.00000 -0.65214 0.00000 0.00000 -0.65214 0.00000 0.00000 0.00000 1.30429 0.00000 0.00000 1.30429 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 792.409 0.000 0.000 792.409 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.419 0.000 0.000 -100.419 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4161288E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4161288E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898528E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898528E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312596E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312596E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105014E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105014E-01 :DEN : DENSITY INTEGRALS = -7306.539101 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51830 0.20497 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28700 -0.51830 -0.76870 v5,v5c,v5x -0.51986 0.20497 -0.72484 :VZERY:v0,v0c,v0x -0.71386 0.00000 -0.71386 v5,v5c,v5x -0.71386 0.00000 -0.71386 :VZERX:v0,v0c,v0x 0.14892 0.74861 -0.59969 v5,v5c,v5x 0.14892 0.74861 -0.59969 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4906256 -3.4906256 -3.4842337 -3.4842337 -3.4811933 :EIG00006: -3.4797803 -2.5413993 -2.5386539 -2.1099284 -2.1097647 :EIG00011: -2.1089634 -2.1089629 -2.1086008 -2.1086008 -2.1085225 :EIG00016: -2.1085225 -2.1071353 -2.1071215 -1.3820177 -1.3256331 :EIG00021: -1.1457712 -1.1457712 -1.1417704 -1.1414599 -1.1414599 :EIG00026: -1.1166934 -0.4272743 -0.3423471 -0.0393749 -0.0393749 :EIG00031: -0.0338230 0.0032401 0.0698109 0.0698109 0.1104744 :EIG00036: 0.1569437 0.1958687 0.1958687 0.2385762 0.2829083 :EIG00041: 0.2829083 0.3504631 0.3763548 0.3988902 0.4224977 :EIG00046: 0.4224977 0.4449123 0.4999470 0.6154144 0.6154144 :EIG00051: 0.6699375 0.6776437 0.7194294 0.7198036 0.7793575 :EIG00056: 0.7976203 0.8167861 0.8668639 0.8668639 0.8748456 :EIG00061: 0.8778781 0.8778781 0.9235998 0.9292981 1.0158685 :EIG00066: 1.0246476 1.0246476 1.1679732 1.2417668 1.2549987 :EIG00071: 1.2549987 1.2789329 1.4461276 1.4484374 1.4513692 :EIG00076: 1.4513692 1.4624606 1.4624606 1.5029225 1.5633688 :EIG00081: 1.6046027 1.6794895 1.7254883 1.7284437 1.7284437 :EIG00086: 1.7945461 1.8118193 1.8118193 1.8269496 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181181 0.227192 2.00000000 :BAN00039: 39 0.206488 0.284453 2.00000000 :BAN00040: 40 0.227714 0.285167 2.00000000 :BAN00041: 41 0.262555 0.317209 2.00000000 :BAN00042: 42 0.284706 0.353044 2.00000000 :BAN00043: 43 0.288599 0.387999 2.00000000 :BAN00044: 44 0.291065 0.398897 2.00000000 :BAN00045: 45 0.347779 0.422982 1.91143950 :BAN00046: 46 0.347779 0.422982 1.87332915 :BAN00047: 47 0.377730 0.509049 0.11840134 :BAN00048: 48 0.377929 0.523402 0.09683000 :BAN00049: 49 0.469489 0.615414 0.00000000 :BAN00050: 50 0.469489 0.615414 0.00000000 :BAN00051: 51 0.658938 0.741124 0.00000000 :BAN00052: 52 0.675977 0.760195 0.00000000 :BAN00053: 53 0.716583 0.785643 0.00000000 Energy to separate low and high energystates: -0.11224 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89923 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49479 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059209 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4423 6.1884 0.0280 2.1279 4.3143 0.0000 1.3088 1.2541 1.1936 2.4319 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4459 0.0731 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1666 0.3792 0.1996 6.1153 0.3308 0.0219 0.2472 :VZZ001: EFG INSIDE SPHERE 1 = 0.884248 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788638 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591310.0138 0.0104 0.5473 1.0440 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0839 -0.3476 0.0107 -0.5227 9.9573 -2.1086 0.0003 -2.3620 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1773 1.5806 0.2036 0.0565 0.3125 0.0101 0.3287 :VZZ002: EFG INSIDE SPHERE 2 = -4.419944 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892877 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1425 0.0056 -0.9326 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0799 0.1782 0.1357 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.030728 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346755 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1423 5.3196 0.0074 0.0096 0.1439 0.0019 0.1041 :VZZ004: EFG INSIDE SPHERE 4 = 1.324012 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.914163170 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3261475154 = 26.179694254 sum_i Sigma_oo(i)*n(i)/2= 81.9556006652 *n/2= 81.9699704134 :EORB -0.68262943508 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.384987400 Ry :2S 001: 2S -59.310331371 Ry :2PP001: 2P* -51.012442413 Ry :2P 001: 2P -50.095028077 Ry :3S 001: 3S -5.978674793 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 617.903 0.000 0.000 -617.903 :1S 002: 1S -860.211957769 Ry :2S 002: 2S -108.345132230 Ry :2PP002: 2P* -96.701580964 Ry :2P 002: 2P -94.014310314 Ry :3S 002: 3S -13.102547739 Ry :3PP002: 3P* -9.191524843 Ry :3P 002: 3P -8.822488568 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.335 0.000 0.000 97.335 :1S 003: 1S -289.310746767 Ry :2S 003: 2S -29.514788897 Ry :2PP003: 2P* -23.843434605 Ry :2P 003: 2P -23.572398960 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777363231 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.975094 0.000000 14883.113386 14889.088481 :RTO002: 2 39.002953 0.000000 34991.542688 35030.545641 :RTO003: 3 61.133725 0.000000 6037.072172 6098.205897 :RTO004: 4 23.386904 0.000000 439.213023 462.599926 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8249708 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0582747 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877785 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928772 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467551 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8272717 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0587562 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879458 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929066 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467555 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012387 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001641 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000227 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000022 :DIS : CHARGE DISTANCE ( 0.0012387 for atom 1 spin 1) 0.0003569 :BIG check (qbig,qrms,qtot) 0.413D-03 0.442D-03 0.357D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95684 DISTAN 0.0001613 :CHARG: CLM CHARGE TOTAL 4.31734 DISTAN 0.0003393 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.344D+01 :INFO : Number of Memory Steps 8 Skipping 383 :INFO : Reduction 1.0159 Expected 0.0085 Next 0.0091 All 1.0149 :INFO : Bounds 0.974D-01 0.200D+00 0.110D+02 0.974D-01 :DIRM : MEMORY 8/8 RESCALE 3.440 RED 1.016 PRED 0.009 NEXT 0.009 :INFO : DMIXM and Projections 0.974D-01 0.910D-02 :DIRP : |BROYD|= 0.464D-04 |PRATT|= 0.199D-03 ANGLE= 31.0 DEGREES :DIRB : |BROYD|= 0.120D-03 |PRATT|= 0.140D-02 ANGLE= 47.1 DEGREES MSEC1 MIXING SCHEME WITH 0.097 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8272834 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0587566 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879406 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929062 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467548 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.911753 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.506 0.000 0.000 174.506 partial forces :FOR003: 3.ATOM 3.084 0.000 0.000 -3.084 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.506 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.084 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.506000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.084000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE867:867. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39253E+00 :EFG001: EFG = 0.95787 *10**21 V / m**2 V20 TOT/SRF= 0.82954 -0.02300 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.47894 0.00000 0.00000 -0.47894 0.00000 0.00000 0.00000 -0.47894 0.00000 0.00000 -0.47894 0.00000 0.00000 0.00000 0.95787 0.00000 0.00000 0.95787 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17757E+00 :EFG002: EFG = -4.40140 *10**21 V / m**2 V20 TOT/SRF= -3.81172 -0.01410 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20070 0.00000 0.00000 2.20070 0.00000 0.00000 0.00000 2.20070 0.00000 0.00000 2.20070 0.00000 0.00000 0.00000 -4.40140 0.00000 0.00000 -4.40140 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10534E+00 :EFG003: EFG = -0.04269 *10**21 V / m**2 V20 TOT/SRF= -0.03697 -0.01075 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02135 0.00000 0.00000 0.02135 0.00000 0.00000 0.00000 0.02135 0.00000 0.00000 0.02135 0.00000 0.00000 0.00000 -0.04269 0.00000 0.00000 -0.04269 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51434E+00 :EFG004: EFG = 1.30432 *10**21 V / m**2 V20 TOT/SRF= 1.12958 -0.01522 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65216 0.00000 0.00000 -0.65216 0.00000 0.00000 0.00000 -0.65216 0.00000 0.00000 -0.65216 0.00000 0.00000 0.00000 1.30432 0.00000 0.00000 1.30432 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 792.381 0.000 0.000 792.381 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.421 0.000 0.000 -100.421 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4161117E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4161117E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898462E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898462E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312576E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312576E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105010E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105010E-01 :DEN : DENSITY INTEGRALS = -7306.538741 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51831 0.20497 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28701 -0.51831 -0.76870 v5,v5c,v5x -0.51987 0.20497 -0.72484 :VZERY:v0,v0c,v0x -0.71386 0.00000 -0.71386 v5,v5c,v5x -0.71386 0.00000 -0.71386 :VZERX:v0,v0c,v0x 0.14892 0.74861 -0.59969 v5,v5c,v5x 0.14892 0.74861 -0.59969 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4906298 -3.4906298 -3.4842378 -3.4842378 -3.4811922 :EIG00006: -3.4797792 -2.5414005 -2.5386552 -2.1099306 -2.1097669 :EIG00011: -2.1089656 -2.1089651 -2.1086028 -2.1086028 -2.1085245 :EIG00016: -2.1085245 -2.1071373 -2.1071235 -1.3820196 -1.3256352 :EIG00021: -1.1457725 -1.1457725 -1.1417716 -1.1414611 -1.1414611 :EIG00026: -1.1166946 -0.4272744 -0.3423474 -0.0393768 -0.0393768 :EIG00031: -0.0338248 0.0032382 0.0698089 0.0698089 0.1104741 :EIG00036: 0.1569419 0.1958686 0.1958686 0.2385730 0.2829082 :EIG00041: 0.2829082 0.3504637 0.3763551 0.3988862 0.4224974 :EIG00046: 0.4224974 0.4449081 0.4999462 0.6154138 0.6154138 :EIG00051: 0.6699374 0.6776434 0.7194279 0.7198035 0.7793564 :EIG00056: 0.7976194 0.8167850 0.8668630 0.8668630 0.8748447 :EIG00061: 0.8778772 0.8778772 0.9235991 0.9292983 1.0158686 :EIG00066: 1.0246469 1.0246469 1.1679724 1.2417663 1.2549982 :EIG00071: 1.2549982 1.2789317 1.4461272 1.4484378 1.4513693 :EIG00076: 1.4513693 1.4624598 1.4624598 1.5029222 1.5633688 :EIG00081: 1.6046024 1.6794896 1.7254886 1.7284437 1.7284437 :EIG00086: 1.7945450 1.8118187 1.8118187 1.8269503 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181181 0.227192 2.00000000 :BAN00039: 39 0.206488 0.284453 2.00000000 :BAN00040: 40 0.227713 0.285166 2.00000000 :BAN00041: 41 0.262554 0.317207 2.00000000 :BAN00042: 42 0.284705 0.353045 2.00000000 :BAN00043: 43 0.288598 0.387999 2.00000000 :BAN00044: 44 0.291065 0.398893 2.00000000 :BAN00045: 45 0.347778 0.422982 1.91143573 :BAN00046: 46 0.347778 0.422982 1.87333138 :BAN00047: 47 0.377729 0.509049 0.11840040 :BAN00048: 48 0.377928 0.523401 0.09683249 :BAN00049: 49 0.469487 0.615414 0.00000000 :BAN00050: 50 0.469487 0.615414 0.00000000 :BAN00051: 51 0.658938 0.741124 0.00000000 :BAN00052: 52 0.675977 0.760194 0.00000000 :BAN00053: 53 0.716584 0.785642 0.00000000 Energy to separate low and high energystates: -0.11224 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89923 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49479 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059217 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4423 6.1884 0.0280 2.1279 4.3143 0.0000 1.3088 1.2541 1.1936 2.4318 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4459 0.0731 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1666 0.3792 0.1996 6.1153 0.3308 0.0219 0.2472 :VZZ001: EFG INSIDE SPHERE 1 = 0.885798 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788637 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591310.0138 0.0104 0.5473 1.0440 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0839 -0.3476 0.0107 -0.5227 9.9573 -2.1086 0.0003 -2.3620 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1773 1.5806 0.2036 0.0565 0.3125 0.0101 0.3287 :VZZ002: EFG INSIDE SPHERE 2 = -4.419918 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892877 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1425 0.0056 -0.9327 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0799 0.1782 0.1357 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.030729 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346756 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1423 5.3196 0.0074 0.0096 0.1439 0.0019 0.1041 :VZZ004: EFG INSIDE SPHERE 4 = 1.324000 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.914305715 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3261475154 = 26.179694254 sum_i Sigma_oo(i)*n(i)/2= 81.9556006652 *n/2= 81.9699704134 :EORB -0.68262943508 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.384991461 Ry :2S 001: 2S -59.310335383 Ry :2PP001: 2P* -51.012446446 Ry :2P 001: 2P -50.095032107 Ry :3S 001: 3S -5.978677394 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 617.894 0.000 0.000 -617.894 :1S 002: 1S -860.211960058 Ry :2S 002: 2S -108.345134438 Ry :2PP002: 2P* -96.701583173 Ry :2P 002: 2P -94.014312523 Ry :3S 002: 3S -13.102549913 Ry :3PP002: 3P* -9.191527007 Ry :3P 002: 3P -8.822490727 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.337 0.000 0.000 97.337 :1S 003: 1S -289.310748814 Ry :2S 003: 2S -29.514790578 Ry :2PP003: 2P* -23.843436327 Ry :2P 003: 2P -23.572400679 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777366516 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.975085 0.000000 14883.113455 14889.088540 :RTO002: 2 39.002983 0.000000 34991.542927 35030.545910 :RTO003: 3 61.133730 0.000000 6037.072146 6098.205875 :RTO004: 4 23.386910 0.000000 439.213023 462.599933 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8249532 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0582834 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877775 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928770 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467564 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8272834 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0587566 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879406 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929062 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467548 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012187 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001598 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000230 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000045 :DIS : CHARGE DISTANCE ( 0.0012187 for atom 1 spin 1) 0.0003515 :BIG check (qbig,qrms,qtot) 0.406D-03 0.435D-03 0.351D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95682 DISTAN 0.0001575 :CHARG: CLM CHARGE TOTAL 4.31734 DISTAN 0.0003339 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.351D+01 :INFO : Number of Memory Steps 8 Skipping 384 :INFO : Reduction 0.9801 Expected 0.0091 Next 0.0076 All 0.9837 :INFO : Bounds 0.991D-01 0.200D+00 0.132D+02 0.991D-01 :DIRM : MEMORY 8/8 RESCALE 3.512 RED 0.980 PRED 0.009 NEXT 0.008 :INFO : DMIXM and Projections 0.991D-01 0.758D-02 :DIRP : |BROYD|= 0.701D-04 |PRATT|= 0.202D-03 ANGLE= 145.2 DEGREES :DIRB : |BROYD|= 0.184D-03 |PRATT|= 0.140D-02 ANGLE= 129.6 DEGREES MSEC1 MIXING SCHEME WITH 0.099 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8272713 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0587560 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879474 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929066 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467544 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.911754 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.487 0.000 0.000 174.487 partial forces :FOR003: 3.ATOM 3.084 0.000 0.000 -3.084 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.487 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.084 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.487000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.084000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE868:868. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39253E+00 :EFG001: EFG = 0.95928 *10**21 V / m**2 V20 TOT/SRF= 0.83076 -0.02299 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.47964 0.00000 0.00000 -0.47964 0.00000 0.00000 0.00000 -0.47964 0.00000 0.00000 -0.47964 0.00000 0.00000 0.00000 0.95928 0.00000 0.00000 0.95928 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17757E+00 :EFG002: EFG = -4.39989 *10**21 V / m**2 V20 TOT/SRF= -3.81042 -0.01410 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19994 0.00000 0.00000 2.19994 0.00000 0.00000 0.00000 2.19994 0.00000 0.00000 2.19994 0.00000 0.00000 0.00000 -4.39989 0.00000 0.00000 -4.39989 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10534E+00 :EFG003: EFG = -0.04270 *10**21 V / m**2 V20 TOT/SRF= -0.03698 -0.01075 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02135 0.00000 0.00000 0.02135 0.00000 0.00000 0.00000 0.02135 0.00000 0.00000 0.02135 0.00000 0.00000 0.00000 -0.04270 0.00000 0.00000 -0.04270 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51434E+00 :EFG004: EFG = 1.30433 *10**21 V / m**2 V20 TOT/SRF= 1.12958 -0.01522 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65217 0.00000 0.00000 -0.65217 0.00000 0.00000 0.00000 -0.65217 0.00000 0.00000 -0.65217 0.00000 0.00000 0.00000 1.30433 0.00000 0.00000 1.30433 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 792.378 0.000 0.000 792.378 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.413 0.000 0.000 -100.413 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4161494E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4161494E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898623E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898623E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312594E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312594E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105018E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105018E-01 :DEN : DENSITY INTEGRALS = -7306.539034 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51830 0.20497 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28700 -0.51830 -0.76870 v5,v5c,v5x -0.51987 0.20497 -0.72484 :VZERY:v0,v0c,v0x -0.71386 0.00000 -0.71386 v5,v5c,v5x -0.71386 0.00000 -0.71386 :VZERX:v0,v0c,v0x 0.14892 0.74861 -0.59969 v5,v5c,v5x 0.14892 0.74861 -0.59969 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4906245 -3.4906245 -3.4842325 -3.4842325 -3.4811930 :EIG00006: -3.4797801 -2.5413993 -2.5386540 -2.1099288 -2.1097651 :EIG00011: -2.1089638 -2.1089633 -2.1086015 -2.1086015 -2.1085232 :EIG00016: -2.1085232 -2.1071361 -2.1071223 -1.3820189 -1.3256346 :EIG00021: -1.1457712 -1.1457712 -1.1417705 -1.1414599 -1.1414599 :EIG00026: -1.1166935 -0.4272742 -0.3423468 -0.0393762 -0.0393762 :EIG00031: -0.0338241 0.0032389 0.0698095 0.0698095 0.1104744 :EIG00036: 0.1569439 0.1958689 0.1958689 0.2385770 0.2829086 :EIG00041: 0.2829086 0.3504634 0.3763551 0.3988913 0.4224980 :EIG00046: 0.4224980 0.4449134 0.4999469 0.6154148 0.6154148 :EIG00051: 0.6699374 0.6776439 0.7194298 0.7198037 0.7793576 :EIG00056: 0.7976203 0.8167862 0.8668639 0.8668639 0.8748454 :EIG00061: 0.8778781 0.8778781 0.9235996 0.9292981 1.0158686 :EIG00066: 1.0246476 1.0246476 1.1679732 1.2417668 1.2549986 :EIG00071: 1.2549986 1.2789328 1.4461280 1.4484375 1.4513691 :EIG00076: 1.4513691 1.4624604 1.4624604 1.5029226 1.5633688 :EIG00081: 1.6046025 1.6794895 1.7254881 1.7284438 1.7284438 :EIG00086: 1.7945457 1.8118193 1.8118193 1.8269495 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181181 0.227192 2.00000000 :BAN00039: 39 0.206488 0.284453 2.00000000 :BAN00040: 40 0.227715 0.285167 2.00000000 :BAN00041: 41 0.262556 0.317210 2.00000000 :BAN00042: 42 0.284706 0.353045 2.00000000 :BAN00043: 43 0.288600 0.387999 2.00000000 :BAN00044: 44 0.291065 0.398898 2.00000000 :BAN00045: 45 0.347779 0.422983 1.91144031 :BAN00046: 46 0.347779 0.422983 1.87332874 :BAN00047: 47 0.377730 0.509050 0.11840117 :BAN00048: 48 0.377929 0.523402 0.09682977 :BAN00049: 49 0.469490 0.615415 0.00000000 :BAN00050: 50 0.469490 0.615415 0.00000000 :BAN00051: 51 0.658938 0.741124 0.00000000 :BAN00052: 52 0.675977 0.760195 0.00000000 :BAN00053: 53 0.716583 0.785643 0.00000000 Energy to separate low and high energystates: -0.11224 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89923 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49479 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059205 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4423 6.1884 0.0280 2.1279 4.3143 0.0000 1.3088 1.2541 1.1936 2.4319 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4459 0.0731 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1666 0.3792 0.1996 6.1152 0.3308 0.0219 0.2472 :VZZ001: EFG INSIDE SPHERE 1 = 0.883972 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788639 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591310.0138 0.0104 0.5473 1.0440 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0839 -0.3476 0.0107 -0.5227 9.9573 -2.1086 0.0003 -2.3620 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1773 1.5806 0.2036 0.0565 0.3125 0.0101 0.3287 :VZZ002: EFG INSIDE SPHERE 2 = -4.420005 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892877 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1425 0.0056 -0.9327 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0799 0.1782 0.1357 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.030729 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346757 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1423 5.3196 0.0074 0.0096 0.1439 0.0019 0.1041 :VZZ004: EFG INSIDE SPHERE 4 = 1.323995 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.914176890 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3261475154 = 26.179694254 sum_i Sigma_oo(i)*n(i)/2= 81.9556006652 *n/2= 81.9699704134 :EORB -0.68262943508 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.384987888 Ry :2S 001: 2S -59.310330291 Ry :2PP001: 2P* -51.012441498 Ry :2P 001: 2P -50.095027147 Ry :3S 001: 3S -5.978673834 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 617.883 0.000 0.000 -617.883 :1S 002: 1S -860.211959547 Ry :2S 002: 2S -108.345133937 Ry :2PP002: 2P* -96.701582699 Ry :2P 002: 2P -94.014312045 Ry :3S 002: 3S -13.102548459 Ry :3PP002: 3P* -9.191525541 Ry :3P 002: 3P -8.822489242 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.332 0.000 0.000 97.332 :1S 003: 1S -289.310747841 Ry :2S 003: 2S -29.514789495 Ry :2PP003: 2P* -23.843435256 Ry :2P 003: 2P -23.572399607 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777365738 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.975099 0.000000 14883.113362 14889.088461 :RTO002: 2 39.002947 0.000000 34991.542780 35030.545728 :RTO003: 3 61.133728 0.000000 6037.072169 6098.205897 :RTO004: 4 23.386910 0.000000 439.213023 462.599933 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8249735 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0582715 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877790 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928771 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467567 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8272713 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0587560 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879474 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929066 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467544 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012469 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001662 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000231 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000048 :DIS : CHARGE DISTANCE ( 0.0012469 for atom 1 spin 1) 0.0003603 :BIG check (qbig,qrms,qtot) 0.416D-03 0.445D-03 0.360D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95684 DISTAN 0.0001629 :CHARG: CLM CHARGE TOTAL 4.31734 DISTAN 0.0003413 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.362D+01 :INFO : Number of Memory Steps 8 Skipping 385 :INFO : Reduction 1.0283 Expected 0.0076 Next 0.0064 All 1.0227 :INFO : Bounds 0.969D-01 0.200D+00 0.156D+02 0.969D-01 :DIRM : MEMORY 8/8 RESCALE 3.619 RED 1.028 PRED 0.008 NEXT 0.006 :INFO : DMIXM and Projections 0.969D-01 0.640D-02 :DIRP : |BROYD|= 0.555D-04 |PRATT|= 0.210D-03 ANGLE= 27.8 DEGREES :DIRB : |BROYD|= 0.164D-03 |PRATT|= 0.140D-02 ANGLE= 40.3 DEGREES MSEC1 MIXING SCHEME WITH 0.097 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8272815 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0587570 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879412 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929060 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467551 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.911753 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.495 0.000 0.000 174.495 partial forces :FOR003: 3.ATOM 3.081 0.000 0.000 -3.081 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.495 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.081 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.495000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.081000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE869:869. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39253E+00 :EFG001: EFG = 0.95814 *10**21 V / m**2 V20 TOT/SRF= 0.82977 -0.02300 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.47907 0.00000 0.00000 -0.47907 0.00000 0.00000 0.00000 -0.47907 0.00000 0.00000 -0.47907 0.00000 0.00000 0.00000 0.95814 0.00000 0.00000 0.95814 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17757E+00 :EFG002: EFG = -4.40096 *10**21 V / m**2 V20 TOT/SRF= -3.81134 -0.01410 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20048 0.00000 0.00000 2.20048 0.00000 0.00000 0.00000 2.20048 0.00000 0.00000 2.20048 0.00000 0.00000 0.00000 -4.40096 0.00000 0.00000 -4.40096 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10534E+00 :EFG003: EFG = -0.04271 *10**21 V / m**2 V20 TOT/SRF= -0.03698 -0.01075 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02135 0.00000 0.00000 0.02135 0.00000 0.00000 0.00000 0.02135 0.00000 0.00000 0.02135 0.00000 0.00000 0.00000 -0.04271 0.00000 0.00000 -0.04271 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51434E+00 :EFG004: EFG = 1.30432 *10**21 V / m**2 V20 TOT/SRF= 1.12957 -0.01522 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65216 0.00000 0.00000 -0.65216 0.00000 0.00000 0.00000 -0.65216 0.00000 0.00000 -0.65216 0.00000 0.00000 0.00000 1.30432 0.00000 0.00000 1.30432 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 792.372 0.000 0.000 792.372 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.415 0.000 0.000 -100.415 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4161207E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4161207E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898485E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898485E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312587E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312587E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105013E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105013E-01 :DEN : DENSITY INTEGRALS = -7306.538698 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51831 0.20497 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28701 -0.51831 -0.76870 v5,v5c,v5x -0.51987 0.20497 -0.72484 :VZERY:v0,v0c,v0x -0.71386 0.00000 -0.71386 v5,v5c,v5x -0.71386 0.00000 -0.71386 :VZERX:v0,v0c,v0x 0.14892 0.74861 -0.59969 v5,v5c,v5x 0.14892 0.74861 -0.59969 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4906298 -3.4906298 -3.4842378 -3.4842378 -3.4811924 :EIG00006: -3.4797794 -2.5414007 -2.5386554 -2.1099306 -2.1097669 :EIG00011: -2.1089656 -2.1089651 -2.1086030 -2.1086030 -2.1085247 :EIG00016: -2.1085247 -2.1071376 -2.1071237 -1.3820194 -1.3256350 :EIG00021: -1.1457727 -1.1457727 -1.1417717 -1.1414613 -1.1414613 :EIG00026: -1.1166947 -0.4272741 -0.3423472 -0.0393767 -0.0393767 :EIG00031: -0.0338246 0.0032384 0.0698091 0.0698091 0.1104742 :EIG00036: 0.1569421 0.1958687 0.1958687 0.2385733 0.2829084 :EIG00041: 0.2829084 0.3504637 0.3763549 0.3988862 0.4224975 :EIG00046: 0.4224975 0.4449082 0.4999462 0.6154138 0.6154138 :EIG00051: 0.6699375 0.6776432 0.7194280 0.7198035 0.7793562 :EIG00056: 0.7976192 0.8167849 0.8668630 0.8668630 0.8748447 :EIG00061: 0.8778772 0.8778772 0.9235990 0.9292984 1.0158687 :EIG00066: 1.0246470 1.0246470 1.1679724 1.2417663 1.2549982 :EIG00071: 1.2549982 1.2789317 1.4461275 1.4484381 1.4513695 :EIG00076: 1.4513695 1.4624598 1.4624598 1.5029221 1.5633688 :EIG00081: 1.6046024 1.6794894 1.7254886 1.7284438 1.7284438 :EIG00086: 1.7945447 1.8118188 1.8118188 1.8269504 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181181 0.227192 2.00000000 :BAN00039: 39 0.206488 0.284453 2.00000000 :BAN00040: 40 0.227714 0.285166 2.00000000 :BAN00041: 41 0.262554 0.317207 2.00000000 :BAN00042: 42 0.284705 0.353045 2.00000000 :BAN00043: 43 0.288599 0.387999 2.00000000 :BAN00044: 44 0.291065 0.398893 2.00000000 :BAN00045: 45 0.347778 0.422982 1.91143570 :BAN00046: 46 0.347778 0.422982 1.87333115 :BAN00047: 47 0.377729 0.509049 0.11840069 :BAN00048: 48 0.377928 0.523401 0.09683245 :BAN00049: 49 0.469487 0.615414 0.00000000 :BAN00050: 50 0.469487 0.615414 0.00000000 :BAN00051: 51 0.658938 0.741124 0.00000000 :BAN00052: 52 0.675976 0.760194 0.00000000 :BAN00053: 53 0.716584 0.785642 0.00000000 Energy to separate low and high energystates: -0.11224 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89923 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49479 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059218 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4423 6.1884 0.0280 2.1279 4.3143 0.0000 1.3088 1.2541 1.1936 2.4318 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4459 0.0731 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1666 0.3792 0.1996 6.1153 0.3308 0.0219 0.2472 :VZZ001: EFG INSIDE SPHERE 1 = 0.885741 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788637 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591310.0138 0.0104 0.5473 1.0440 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0839 -0.3476 0.0107 -0.5227 9.9573 -2.1086 0.0003 -2.3620 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1773 1.5806 0.2036 0.0565 0.3125 0.0101 0.3287 :VZZ002: EFG INSIDE SPHERE 2 = -4.419942 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892878 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1425 0.0056 -0.9326 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0799 0.1782 0.1357 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.030738 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346756 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1423 5.3196 0.0074 0.0096 0.1439 0.0019 0.1041 :VZZ004: EFG INSIDE SPHERE 4 = 1.324004 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.914305876 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3261475154 = 26.179694254 sum_i Sigma_oo(i)*n(i)/2= 81.9556006652 *n/2= 81.9699704134 :EORB -0.68262943508 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.384992806 Ry :2S 001: 2S -59.310336582 Ry :2PP001: 2P* -51.012447681 Ry :2P 001: 2P -50.095033339 Ry :3S 001: 3S -5.978677514 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 617.886 0.000 0.000 -617.886 :1S 002: 1S -860.211960852 Ry :2S 002: 2S -108.345135065 Ry :2PP002: 2P* -96.701583833 Ry :2P 002: 2P -94.014313178 Ry :3S 002: 3S -13.102550097 Ry :3PP002: 3P* -9.191527184 Ry :3P 002: 3P -8.822490896 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.334 0.000 0.000 97.334 :1S 003: 1S -289.310749123 Ry :2S 003: 2S -29.514790896 Ry :2PP003: 2P* -23.843436644 Ry :2P 003: 2P -23.572400996 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777365335 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.975082 0.000000 14883.113439 14889.088520 :RTO002: 2 39.002981 0.000000 34991.542825 35030.545807 :RTO003: 3 61.133732 0.000000 6037.072161 6098.205893 :RTO004: 4 23.386906 0.000000 439.213022 462.599928 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8249530 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0582839 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877775 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928774 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467557 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8272815 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0587570 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879412 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929060 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467551 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012168 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001610 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000224 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000027 :DIS : CHARGE DISTANCE ( 0.0012168 for atom 1 spin 1) 0.0003507 :BIG check (qbig,qrms,qtot) 0.406D-03 0.434D-03 0.351D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95683 DISTAN 0.0001583 :CHARG: CLM CHARGE TOTAL 4.31734 DISTAN 0.0003333 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.397D+01 :INFO : Number of Memory Steps 8 Skipping 386 :INFO : Reduction 0.9741 Expected 0.0064 Next 0.0071 All 0.9762 :INFO : Bounds 0.992D-01 0.200D+00 0.141D+02 0.992D-01 :DIRM : MEMORY 8/8 RESCALE 3.969 RED 0.974 PRED 0.006 NEXT 0.007 :INFO : DMIXM and Projections 0.992D-01 0.709D-02 :DIRP : |BROYD|= 0.154D-03 |PRATT|= 0.230D-03 ANGLE= 15.6 DEGREES :DIRB : |BROYD|= 0.497D-03 |PRATT|= 0.141D-02 ANGLE= 32.9 DEGREES MSEC1 MIXING SCHEME WITH 0.099 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8273166 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0587608 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879221 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929030 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467558 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.911755 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.486 0.000 0.000 174.486 partial forces :FOR003: 3.ATOM 3.081 0.000 0.000 -3.081 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.486 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.081 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.486000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.081000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE870:870. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39255E+00 :EFG001: EFG = 0.95439 *10**21 V / m**2 V20 TOT/SRF= 0.82653 -0.02301 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.47720 0.00000 0.00000 -0.47720 0.00000 0.00000 0.00000 -0.47720 0.00000 0.00000 -0.47720 0.00000 0.00000 0.00000 0.95439 0.00000 0.00000 0.95439 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17757E+00 :EFG002: EFG = -4.40311 *10**21 V / m**2 V20 TOT/SRF= -3.81321 -0.01410 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20156 0.00000 0.00000 2.20156 0.00000 0.00000 0.00000 2.20156 0.00000 0.00000 2.20156 0.00000 0.00000 0.00000 -4.40311 0.00000 0.00000 -4.40311 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10533E+00 :EFG003: EFG = -0.04290 *10**21 V / m**2 V20 TOT/SRF= -0.03715 -0.01075 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02145 0.00000 0.00000 0.02145 0.00000 0.00000 0.00000 0.02145 0.00000 0.00000 0.02145 0.00000 0.00000 0.00000 -0.04290 0.00000 0.00000 -0.04290 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51434E+00 :EFG004: EFG = 1.30436 *10**21 V / m**2 V20 TOT/SRF= 1.12961 -0.01522 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65218 0.00000 0.00000 -0.65218 0.00000 0.00000 0.00000 -0.65218 0.00000 0.00000 -0.65218 0.00000 0.00000 0.00000 1.30436 0.00000 0.00000 1.30436 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 792.302 0.000 0.000 792.302 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.408 0.000 0.000 -100.408 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4160832E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4160832E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898227E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898227E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312569E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312569E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105002E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105002E-01 :DEN : DENSITY INTEGRALS = -7306.537362 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51831 0.20497 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28701 -0.51831 -0.76870 v5,v5c,v5x -0.51987 0.20497 -0.72484 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14892 0.74861 -0.59969 v5,v5c,v5x 0.14892 0.74861 -0.59969 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4906480 -3.4906480 -3.4842561 -3.4842561 -3.4811899 :EIG00006: -3.4797770 -2.5414062 -2.5386608 -2.1099369 -2.1097732 :EIG00011: -2.1089720 -2.1089715 -2.1086089 -2.1086089 -2.1085306 :EIG00016: -2.1085306 -2.1071433 -2.1071295 -1.3820238 -1.3256393 :EIG00021: -1.1457782 -1.1457782 -1.1417764 -1.1414669 -1.1414669 :EIG00026: -1.1166994 -0.4272732 -0.3423480 -0.0393810 -0.0393810 :EIG00031: -0.0338289 0.0032340 0.0698048 0.0698048 0.1104735 :EIG00036: 0.1569357 0.1958685 0.1958685 0.2385607 0.2829082 :EIG00041: 0.2829082 0.3504650 0.3763546 0.3988690 0.4224959 :EIG00046: 0.4224959 0.4448904 0.4999432 0.6154108 0.6154108 :EIG00051: 0.6699378 0.6776408 0.7194218 0.7198027 0.7793511 :EIG00056: 0.7976153 0.8167799 0.8668598 0.8668598 0.8748416 :EIG00061: 0.8778737 0.8778737 0.9235966 0.9292997 1.0158693 :EIG00066: 1.0246448 1.0246448 1.1679694 1.2417645 1.2549964 :EIG00071: 1.2549964 1.2789274 1.4461264 1.4484407 1.4513707 :EIG00076: 1.4513707 1.4624574 1.4624574 1.5029204 1.5633691 :EIG00081: 1.6046017 1.6794889 1.7254896 1.7284440 1.7284440 :EIG00086: 1.7945398 1.8118168 1.8118168 1.8269533 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181182 0.227191 2.00000000 :BAN00039: 39 0.206488 0.284451 2.00000000 :BAN00040: 40 0.227710 0.285162 2.00000000 :BAN00041: 41 0.262551 0.317198 2.00000000 :BAN00042: 42 0.284701 0.353045 2.00000000 :BAN00043: 43 0.288595 0.387999 2.00000000 :BAN00044: 44 0.291065 0.398876 2.00000000 :BAN00045: 45 0.347775 0.422981 1.91142067 :BAN00046: 46 0.347775 0.422981 1.87334098 :BAN00047: 47 0.377726 0.509044 0.11840008 :BAN00048: 48 0.377925 0.523396 0.09684257 :BAN00049: 49 0.469478 0.615411 0.00000000 :BAN00050: 50 0.469478 0.615411 0.00000000 :BAN00051: 51 0.658936 0.741122 0.00000000 :BAN00052: 52 0.675974 0.760192 0.00000000 :BAN00053: 53 0.716585 0.785639 0.00000000 Energy to separate low and high energystates: -0.11224 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89922 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49478 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059262 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4423 6.1885 0.0280 2.1279 4.3143 0.0000 1.3088 1.2542 1.1937 2.4318 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4459 0.0731 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1666 0.3792 0.1996 6.1153 0.3308 0.0219 0.2472 :VZZ001: EFG INSIDE SPHERE 1 = 0.891873 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788631 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591310.0138 0.0104 0.5473 1.0440 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0839 -0.3476 0.0107 -0.5227 9.9573 -2.1086 0.0003 -2.3620 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1773 1.5806 0.2036 0.0565 0.3125 0.0101 0.3287 :VZZ002: EFG INSIDE SPHERE 2 = -4.419810 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892878 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1425 0.0056 -0.9326 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0798 0.1782 0.1357 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.030774 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346755 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3414 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1423 5.3196 0.0074 0.0096 0.1439 0.0019 0.1041 :VZZ004: EFG INSIDE SPHERE 4 = 1.324005 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.914801944 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3261475154 = 26.179694254 sum_i Sigma_oo(i)*n(i)/2= 81.9556006652 *n/2= 81.9699704134 :EORB -0.68262943508 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385013621 Ry :2S 001: 2S -59.310359518 Ry :2PP001: 2P* -51.012470537 Ry :2P 001: 2P -50.095056197 Ry :3S 001: 3S -5.978689986 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 617.862 0.000 0.000 -617.862 :1S 002: 1S -860.211966798 Ry :2S 002: 2S -108.345140444 Ry :2PP002: 2P* -96.701589237 Ry :2P 002: 2P -94.014318578 Ry :3S 002: 3S -13.102556410 Ry :3PP002: 3P* -9.191533479 Ry :3P 002: 3P -8.822497201 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.333 0.000 0.000 97.333 :1S 003: 1S -289.310755452 Ry :2S 003: 2S -29.514797078 Ry :2PP003: 2P* -23.843442845 Ry :2P 003: 2P -23.572407196 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777368763 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.975023 0.000000 14883.113650 14889.088673 :RTO002: 2 39.003084 0.000000 34991.543039 35030.546123 :RTO003: 3 61.133749 0.000000 6037.072137 6098.205887 :RTO004: 4 23.386902 0.000000 439.213020 462.599923 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8248779 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0583278 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877714 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928776 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467552 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8273166 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0587608 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879221 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929030 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467558 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011154 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001476 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000204 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000015 :DIS : CHARGE DISTANCE ( 0.0011154 for atom 1 spin 1) 0.0003212 :BIG check (qbig,qrms,qtot) 0.372D-03 0.398D-03 0.321D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95682 DISTAN 0.0001452 :CHARG: CLM CHARGE TOTAL 4.31734 DISTAN 0.0003056 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.456D+01 :INFO : Number of Memory Steps 8 Skipping 387 :INFO : Reduction 0.9171 Expected 0.0071 Next 0.0116 All 0.9170 :INFO : Bounds 0.108D+00 0.200D+00 0.862D+01 0.108D+00 :DIRM : MEMORY 8/8 RESCALE 4.557 RED 0.917 PRED 0.007 NEXT 0.012 :INFO : DMIXM and Projections 0.108D+00 0.116D-01 :DIRP : |BROYD|= 0.176D-03 |PRATT|= 0.264D-03 ANGLE= 16.2 DEGREES :DIRB : |BROYD|= 0.484D-03 |PRATT|= 0.141D-02 ANGLE= 34.1 DEGREES MSEC1 MIXING SCHEME WITH 0.108 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8273512 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0587643 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879035 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929005 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467562 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.911763 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.440 0.000 0.000 174.440 partial forces :FOR003: 3.ATOM 3.075 0.000 0.000 -3.075 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.440 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.075 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.440000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.075000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE871:871. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39256E+00 :EFG001: EFG = 0.95079 *10**21 V / m**2 V20 TOT/SRF= 0.82341 -0.02303 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.47540 0.00000 0.00000 -0.47540 0.00000 0.00000 0.00000 -0.47540 0.00000 0.00000 -0.47540 0.00000 0.00000 0.00000 0.95079 0.00000 0.00000 0.95079 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17757E+00 :EFG002: EFG = -4.40519 *10**21 V / m**2 V20 TOT/SRF= -3.81501 -0.01409 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20260 0.00000 0.00000 2.20260 0.00000 0.00000 0.00000 2.20260 0.00000 0.00000 2.20260 0.00000 0.00000 0.00000 -4.40519 0.00000 0.00000 -4.40519 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10533E+00 :EFG003: EFG = -0.04308 *10**21 V / m**2 V20 TOT/SRF= -0.03731 -0.01076 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02154 0.00000 0.00000 0.02154 0.00000 0.00000 0.00000 0.02154 0.00000 0.00000 0.02154 0.00000 0.00000 0.00000 -0.04308 0.00000 0.00000 -0.04308 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51433E+00 :EFG004: EFG = 1.30440 *10**21 V / m**2 V20 TOT/SRF= 1.12964 -0.01522 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65220 0.00000 0.00000 -0.65220 0.00000 0.00000 0.00000 -0.65220 0.00000 0.00000 -0.65220 0.00000 0.00000 0.00000 1.30440 0.00000 0.00000 1.30440 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 792.263 0.000 0.000 792.263 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.401 0.000 0.000 -100.401 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4160408E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4160408E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897960E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897960E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312550E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312550E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104990E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104990E-01 :DEN : DENSITY INTEGRALS = -7306.536091 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51832 0.20496 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28702 -0.51832 -0.76870 v5,v5c,v5x -0.51987 0.20496 -0.72484 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14892 0.74861 -0.59969 v5,v5c,v5x 0.14892 0.74861 -0.59969 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4906651 -3.4906651 -3.4842734 -3.4842734 -3.4811875 :EIG00006: -3.4797745 -2.5414111 -2.5386657 -2.1099433 -2.1097795 :EIG00011: -2.1089784 -2.1089780 -2.1086149 -2.1086149 -2.1085366 :EIG00016: -2.1085366 -2.1071490 -2.1071352 -1.3820283 -1.3256438 :EIG00021: -1.1457832 -1.1457832 -1.1417807 -1.1414719 -1.1414719 :EIG00026: -1.1167037 -0.4272725 -0.3423489 -0.0393855 -0.0393855 :EIG00031: -0.0338332 0.0032295 0.0698004 0.0698004 0.1104729 :EIG00036: 0.1569296 0.1958682 0.1958682 0.2385489 0.2829079 :EIG00041: 0.2829079 0.3504664 0.3763543 0.3988527 0.4224944 :EIG00046: 0.4224944 0.4448735 0.4999404 0.6154080 0.6154080 :EIG00051: 0.6699380 0.6776387 0.7194160 0.7198020 0.7793465 :EIG00056: 0.7976116 0.8167754 0.8668569 0.8668569 0.8748389 :EIG00061: 0.8778704 0.8778704 0.9235943 0.9293008 1.0158700 :EIG00066: 1.0246428 1.0246428 1.1679665 1.2417628 1.2549948 :EIG00071: 1.2549948 1.2789233 1.4461253 1.4484431 1.4513719 :EIG00076: 1.4513719 1.4624550 1.4624550 1.5029189 1.5633693 :EIG00081: 1.6046011 1.6794885 1.7254906 1.7284442 1.7284442 :EIG00086: 1.7945353 1.8118150 1.8118150 1.8269561 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181182 0.227189 2.00000000 :BAN00039: 39 0.206487 0.284449 2.00000000 :BAN00040: 40 0.227707 0.285159 2.00000000 :BAN00041: 41 0.262548 0.317189 2.00000000 :BAN00042: 42 0.284698 0.353045 2.00000000 :BAN00043: 43 0.288592 0.387998 2.00000000 :BAN00044: 44 0.291064 0.398860 2.00000000 :BAN00045: 45 0.347772 0.422979 1.91140453 :BAN00046: 46 0.347772 0.422979 1.87334753 :BAN00047: 47 0.377723 0.509041 0.11839712 :BAN00048: 48 0.377922 0.523392 0.09685081 :BAN00049: 49 0.469470 0.615408 0.00000000 :BAN00050: 50 0.469470 0.615408 0.00000000 :BAN00051: 51 0.658934 0.741120 0.00000000 :BAN00052: 52 0.675972 0.760190 0.00000000 :BAN00053: 53 0.716587 0.785636 0.00000000 Energy to separate low and high energystates: -0.11225 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89922 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49478 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059303 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4423 6.1885 0.0280 2.1279 4.3143 0.0000 1.3088 1.2543 1.1937 2.4318 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4459 0.0731 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1666 0.3792 0.1996 6.1154 0.3308 0.0219 0.2472 :VZZ001: EFG INSIDE SPHERE 1 = 0.897693 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788626 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591310.0138 0.0104 0.5473 1.0440 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0839 -0.3476 0.0107 -0.5227 9.9573 -2.1086 0.0003 -2.3621 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1773 1.5806 0.2036 0.0565 0.3125 0.0101 0.3287 :VZZ002: EFG INSIDE SPHERE 2 = -4.419676 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892878 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1425 0.0056 -0.9327 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0798 0.1782 0.1357 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.030809 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346755 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3414 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1423 5.3196 0.0074 0.0096 0.1439 0.0019 0.1040 :VZZ004: EFG INSIDE SPHERE 4 = 1.324004 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.915281443 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3261475154 = 26.179694254 sum_i Sigma_oo(i)*n(i)/2= 81.9556006652 *n/2= 81.9699704134 :EORB -0.68262943508 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385031943 Ry :2S 001: 2S -59.310380446 Ry :2PP001: 2P* -51.012491311 Ry :2P 001: 2P -50.095076981 Ry :3S 001: 3S -5.978701698 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 617.858 0.000 0.000 -617.858 :1S 002: 1S -860.211973239 Ry :2S 002: 2S -108.345146164 Ry :2PP002: 2P* -96.701595013 Ry :2P 002: 2P -94.014324346 Ry :3S 002: 3S -13.102562728 Ry :3PP002: 3P* -9.191539782 Ry :3P 002: 3P -8.822503510 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.331 0.000 0.000 97.331 :1S 003: 1S -289.310760919 Ry :2S 003: 2S -29.514802501 Ry :2PP003: 2P* -23.843448275 Ry :2P 003: 2P -23.572412625 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777373345 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.974969 0.000000 14883.113860 14889.088829 :RTO002: 2 39.003187 0.000000 34991.543265 35030.546452 :RTO003: 3 61.133764 0.000000 6037.072110 6098.205874 :RTO004: 4 23.386903 0.000000 439.213019 462.599922 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8248063 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0583686 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877661 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928775 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467555 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8273512 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0587643 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879035 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929005 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467562 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010203 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001338 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000192 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000018 :DIS : CHARGE DISTANCE ( 0.0010203 for atom 1 spin 1) 0.0002938 :BIG check (qbig,qrms,qtot) 0.340D-03 0.364D-03 0.294D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95680 DISTAN 0.0001322 :CHARG: CLM CHARGE TOTAL 4.31734 DISTAN 0.0002797 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.490D+01 :INFO : Number of Memory Steps 8 Skipping 388 :INFO : Reduction 0.9130 Expected 0.0116 Next 0.0533 All 0.9150 :INFO : Bounds 0.118D+00 0.200D+00 0.188D+01 0.118D+00 :DIRM : MEMORY 8/8 RESCALE 4.900 RED 0.913 PRED 0.012 NEXT 0.053 :INFO : DMIXM and Projections 0.118D+00 0.533D-01 :DIRP : |BROYD|= 0.198D-02 |PRATT|= 0.282D-03 ANGLE= 16.0 DEGREES :DIRB : |BROYD|= 0.519D-02 |PRATT|= 0.141D-02 ANGLE= 33.8 DEGREES MSEC1 MIXING SCHEME WITH 0.118 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8277078 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0588018 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877091 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928740 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467612 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.911771 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.405 0.000 0.000 174.405 partial forces :FOR003: 3.ATOM 3.070 0.000 0.000 -3.070 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.405 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.070 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.405000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.070000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE872:872. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39268E+00 :EFG001: EFG = 0.91373 *10**21 V / m**2 V20 TOT/SRF= 0.79132 -0.02319 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.45687 0.00000 0.00000 -0.45687 0.00000 0.00000 0.00000 -0.45687 0.00000 0.00000 -0.45687 0.00000 0.00000 0.00000 0.91373 0.00000 0.00000 0.91373 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17756E+00 :EFG002: EFG = -4.42807 *10**21 V / m**2 V20 TOT/SRF= -3.83482 -0.01406 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21403 0.00000 0.00000 2.21403 0.00000 0.00000 0.00000 2.21403 0.00000 0.00000 2.21403 0.00000 0.00000 0.00000 -4.42807 0.00000 0.00000 -4.42807 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10528E+00 :EFG003: EFG = -0.04479 *10**21 V / m**2 V20 TOT/SRF= -0.03879 -0.01081 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02240 0.00000 0.00000 0.02240 0.00000 0.00000 0.00000 0.02240 0.00000 0.00000 0.02240 0.00000 0.00000 0.00000 -0.04479 0.00000 0.00000 -0.04479 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51429E+00 :EFG004: EFG = 1.30467 *10**21 V / m**2 V20 TOT/SRF= 1.12988 -0.01521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65234 0.00000 0.00000 -0.65234 0.00000 0.00000 0.00000 -0.65234 0.00000 0.00000 -0.65234 0.00000 0.00000 0.00000 1.30467 0.00000 0.00000 1.30467 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 791.822 0.000 0.000 791.822 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.317 0.000 0.000 -100.317 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4155590E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4155590E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3894986E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3894986E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312397E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312397E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104867E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104867E-01 :DEN : DENSITY INTEGRALS = -7306.522818 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51839 0.20492 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28709 -0.51839 -0.76869 v5,v5c,v5x -0.51991 0.20492 -0.72483 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14892 0.74860 -0.59968 v5,v5c,v5x 0.14892 0.74860 -0.59968 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4908456 -3.4908456 -3.4844551 -3.4844551 -3.4811616 :EIG00006: -3.4797488 -2.5414628 -2.5387174 -2.1100082 -2.1098445 :EIG00011: -2.1090442 -2.1090438 -2.1086754 -2.1086754 -2.1085971 :EIG00016: -2.1085971 -2.1072073 -2.1071935 -1.3820754 -1.3256912 :EIG00021: -1.1458358 -1.1458358 -1.1418255 -1.1415247 -1.1415247 :EIG00026: -1.1167487 -0.4272641 -0.3423574 -0.0394323 -0.0394323 :EIG00031: -0.0338788 0.0031820 0.0697536 0.0697536 0.1104669 :EIG00036: 0.1568663 0.1958659 0.1958659 0.2384247 0.2829058 :EIG00041: 0.2829058 0.3504807 0.3763515 0.3986812 0.4224797 :EIG00046: 0.4224797 0.4446966 0.4999114 0.6153781 0.6153781 :EIG00051: 0.6699406 0.6776152 0.7193547 0.7197938 0.7792976 :EIG00056: 0.7975732 0.8167275 0.8668259 0.8668259 0.8748098 :EIG00061: 0.8778366 0.8778366 0.9235699 0.9293140 1.0158766 :EIG00066: 1.0246216 1.0246216 1.1679364 1.2417458 1.2549779 :EIG00071: 1.2549779 1.2788808 1.4461145 1.4484691 1.4513853 :EIG00076: 1.4513853 1.4624303 1.4624303 1.5029028 1.5633721 :EIG00081: 1.6045945 1.6794838 1.7255022 1.7284466 1.7284466 :EIG00086: 1.7944874 1.8117960 1.8117960 1.8269858 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181188 0.227175 2.00000000 :BAN00039: 39 0.206481 0.284431 2.00000000 :BAN00040: 40 0.227675 0.285122 2.00000000 :BAN00041: 41 0.262513 0.317100 2.00000000 :BAN00042: 42 0.284661 0.353048 2.00000000 :BAN00043: 43 0.288561 0.387993 2.00000000 :BAN00044: 44 0.291062 0.398688 2.00000000 :BAN00045: 45 0.347743 0.422965 1.91124176 :BAN00046: 46 0.347743 0.422965 1.87343190 :BAN00047: 47 0.377691 0.509000 0.11838053 :BAN00048: 48 0.377890 0.523345 0.09694582 :BAN00049: 49 0.469381 0.615378 0.00000000 :BAN00050: 50 0.469381 0.615378 0.00000000 :BAN00051: 51 0.658917 0.741102 0.00000000 :BAN00052: 52 0.675949 0.760171 0.00000000 :BAN00053: 53 0.716602 0.785607 0.00000000 Energy to separate low and high energystates: -0.11229 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89917 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49471 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059731 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4422 6.1890 0.0280 2.1279 4.3143 0.0000 1.3085 1.2551 1.1942 2.4313 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4461 0.0731 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1666 0.3791 0.1996 6.1159 0.3307 0.0219 0.2472 :VZZ001: EFG INSIDE SPHERE 1 = 0.958944 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788570 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591210.0138 0.0104 0.5473 1.0440 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0840 -0.3476 0.0107 -0.5228 9.9573 -2.1087 0.0003 -2.3625 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1773 1.5806 0.2036 0.0565 0.3125 0.0101 0.3287 :VZZ002: EFG INSIDE SPHERE 2 = -4.418177 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892878 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5352 5.6114 -1.1425 0.0056 -0.9327 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0798 0.1782 0.1356 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.031194 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346757 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3414 0.0406 -1.1520 0.0117 -1.2818 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1423 5.3196 0.0073 0.0096 0.1439 0.0019 0.1040 :VZZ004: EFG INSIDE SPHERE 4 = 1.324003 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.920263618 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3261475154 = 26.179694254 sum_i Sigma_oo(i)*n(i)/2= 81.9556006652 *n/2= 81.9699704134 :EORB -0.68262943508 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385224388 Ry :2S 001: 2S -59.310603554 Ry :2PP001: 2P* -51.012712522 Ry :2P 001: 2P -50.095298315 Ry :3S 001: 3S -5.978825143 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 617.784 0.000 0.000 -617.784 :1S 002: 1S -860.212040629 Ry :2S 002: 2S -108.345205257 Ry :2PP002: 2P* -96.701654821 Ry :2P 002: 2P -94.014384058 Ry :3S 002: 3S -13.102627272 Ry :3PP002: 3P* -9.191604194 Ry :3P 002: 3P -8.822567983 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.304 0.000 0.000 97.304 :1S 003: 1S -289.310816570 Ry :2S 003: 2S -29.514858552 Ry :2PP003: 2P* -23.843504301 Ry :2P 003: 2P -23.572468652 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777420279 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.974378 0.000000 14883.116018 14889.090396 :RTO002: 2 39.004252 0.000000 34991.545036 35030.549289 :RTO003: 3 61.133906 0.000000 6037.071901 6098.205807 :RTO004: 4 23.386898 0.000000 439.213012 462.599910 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8240565 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0587973 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877104 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928780 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467571 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8277078 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0588018 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877091 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928740 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467612 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000178 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000208 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000174 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000137 :DIS : CHARGE DISTANCE ( 0.0000208 for atom 2 spin 1) 0.0000174 :BIG check (qbig,qrms,qtot) 0.693D-05 0.125D-04 0.174D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95668 DISTAN 0.0000177 :CHARG: CLM CHARGE TOTAL 4.31734 DISTAN 0.0000103 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.431D+01 :INFO : Number of Memory Steps 8 Skipping 389 :INFO : Reduction 0.0983 Expected 0.0533 Next 0.9540 All 0.0433 :INFO : Bounds 0.236D+00 0.200D+00 0.105D+00 0.105D+00 :DIRM : MEMORY 8/8 RESCALE 4.313 RED 0.098 PRED 0.053 NEXT 0.954 :INFO : DMIXM and Projections 0.105D+00 0.954D+00 :DIRP : |BROYD|= 0.355D-04 |PRATT|= 0.295D-04 ANGLE= 38.0 DEGREES :DIRB : |BROYD|= 0.824D-04 |PRATT|= 0.541D-04 ANGLE= 38.1 DEGREES MSEC1 MIXING SCHEME WITH 0.105 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8277111 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0588021 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877072 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928742 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467609 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.911853 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.038 0.000 0.000 174.038 partial forces :FOR003: 3.ATOM 3.013 0.000 0.000 -3.013 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.038 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.013 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.038000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.013000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE873:873. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39268E+00 :EFG001: EFG = 0.91362 *10**21 V / m**2 V20 TOT/SRF= 0.79122 -0.02319 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.45681 0.00000 0.00000 -0.45681 0.00000 0.00000 0.00000 -0.45681 0.00000 0.00000 -0.45681 0.00000 0.00000 0.00000 0.91362 0.00000 0.00000 0.91362 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17756E+00 :EFG002: EFG = -4.42818 *10**21 V / m**2 V20 TOT/SRF= -3.83492 -0.01406 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21409 0.00000 0.00000 2.21409 0.00000 0.00000 0.00000 2.21409 0.00000 0.00000 2.21409 0.00000 0.00000 0.00000 -4.42818 0.00000 0.00000 -4.42818 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10528E+00 :EFG003: EFG = -0.04480 *10**21 V / m**2 V20 TOT/SRF= -0.03880 -0.01081 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02240 0.00000 0.00000 0.02240 0.00000 0.00000 0.00000 0.02240 0.00000 0.00000 0.02240 0.00000 0.00000 0.00000 -0.04480 0.00000 0.00000 -0.04480 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51429E+00 :EFG004: EFG = 1.30463 *10**21 V / m**2 V20 TOT/SRF= 1.12984 -0.01521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65232 0.00000 0.00000 -0.65232 0.00000 0.00000 0.00000 -0.65232 0.00000 0.00000 -0.65232 0.00000 0.00000 0.00000 1.30463 0.00000 0.00000 1.30463 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 791.887 0.000 0.000 791.887 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.318 0.000 0.000 -100.318 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4155470E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4155470E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3894937E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3894937E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312417E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312417E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104865E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104865E-01 :DEN : DENSITY INTEGRALS = -7306.522628 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51840 0.20492 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28709 -0.51840 -0.76869 v5,v5c,v5x -0.51991 0.20492 -0.72483 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14892 0.74860 -0.59968 v5,v5c,v5x 0.14892 0.74860 -0.59968 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4908480 -3.4908480 -3.4844575 -3.4844575 -3.4811614 :EIG00006: -3.4797486 -2.5414621 -2.5387167 -2.1100099 -2.1098462 :EIG00011: -2.1090460 -2.1090455 -2.1086771 -2.1086771 -2.1085988 :EIG00016: -2.1085988 -2.1072090 -2.1071952 -1.3820763 -1.3256923 :EIG00021: -1.1458353 -1.1458353 -1.1418248 -1.1415241 -1.1415241 :EIG00026: -1.1167481 -0.4272646 -0.3423579 -0.0394332 -0.0394332 :EIG00031: -0.0338797 0.0031810 0.0697525 0.0697525 0.1104667 :EIG00036: 0.1568653 0.1958655 0.1958655 0.2384229 0.2829054 :EIG00041: 0.2829054 0.3504806 0.3763514 0.3986788 0.4224793 :EIG00046: 0.4224793 0.4446942 0.4999111 0.6153776 0.6153776 :EIG00051: 0.6699406 0.6776152 0.7193538 0.7197938 0.7792979 :EIG00056: 0.7975735 0.8167279 0.8668262 0.8668262 0.8748100 :EIG00061: 0.8778370 0.8778370 0.9235699 0.9293141 1.0158770 :EIG00066: 1.0246214 1.0246214 1.1679361 1.2417456 1.2549778 :EIG00071: 1.2549778 1.2788809 1.4461141 1.4484693 1.4513855 :EIG00076: 1.4513855 1.4624300 1.4624300 1.5029029 1.5633720 :EIG00081: 1.6045946 1.6794839 1.7255024 1.7284468 1.7284468 :EIG00086: 1.7944874 1.8117958 1.8117958 1.8269861 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181188 0.227175 2.00000000 :BAN00039: 39 0.206480 0.284430 2.00000000 :BAN00040: 40 0.227674 0.285121 2.00000000 :BAN00041: 41 0.262512 0.317099 2.00000000 :BAN00042: 42 0.284660 0.353047 2.00000000 :BAN00043: 43 0.288560 0.387993 2.00000000 :BAN00044: 44 0.291062 0.398686 2.00000000 :BAN00045: 45 0.347742 0.422964 1.91123971 :BAN00046: 46 0.347742 0.422964 1.87343316 :BAN00047: 47 0.377690 0.508999 0.11838024 :BAN00048: 48 0.377889 0.523344 0.09694689 :BAN00049: 49 0.469380 0.615378 0.00000000 :BAN00050: 50 0.469380 0.615378 0.00000000 :BAN00051: 51 0.658917 0.741102 0.00000000 :BAN00052: 52 0.675949 0.760172 0.00000000 :BAN00053: 53 0.716602 0.785607 0.00000000 Energy to separate low and high energystates: -0.11229 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89917 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49481 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.058882 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4422 6.1882 0.0280 2.1280 4.3141 0.0000 1.3105 1.2547 1.1967 2.4262 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4461 0.0731 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1667 0.3791 0.1999 6.1150 0.3309 0.0219 0.2473 :VZZ001: EFG INSIDE SPHERE 1 = 1.017229 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.789134 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591910.0137 0.0103 0.5474 1.0445 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0840 -0.3476 0.0107 -0.5228 9.9573 -2.1087 0.0003 -2.3625 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1773 1.5812 0.2037 0.0564 0.3128 0.0101 0.3288 :VZZ002: EFG INSIDE SPHERE 2 = -4.396305 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.893016 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1839 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0359 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5352 5.6114 -1.1425 0.0056 -0.9327 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0963 0.0965 0.0799 0.1783 0.1360 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.028882 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346799 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3414 0.0406 -1.1520 0.0117 -1.2818 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1425 5.3197 0.0073 0.0096 0.1442 0.0019 0.1043 :VZZ004: EFG INSIDE SPHERE 4 = 1.324140 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.917172967 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2877826135 = 26.1748656923 sum_i Sigma_oo(i)*n(i)/2= 81.9252988542 *n/2= 81.9623204924 :EORB -0.687144454376 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385223649 Ry :2S 001: 2S -59.310605535 Ry :2PP001: 2P* -51.012714211 Ry :2P 001: 2P -50.095300030 Ry :3S 001: 3S -5.978826770 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 617.820 0.000 0.000 -617.820 :1S 002: 1S -860.212044898 Ry :2S 002: 2S -108.345208562 Ry :2PP002: 2P* -96.701658294 Ry :2P 002: 2P -94.014387509 Ry :3S 002: 3S -13.102629029 Ry :3PP002: 3P* -9.191605950 Ry :3P 002: 3P -8.822569717 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.304 0.000 0.000 97.304 :1S 003: 1S -289.310814780 Ry :2S 003: 2S -29.514857218 Ry :2PP003: 2P* -23.843502916 Ry :2P 003: 2P -23.572467269 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777423590 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.974905 0.000000 14883.116004 14889.090908 :RTO002: 2 39.005326 0.000000 34991.544841 35030.550168 :RTO003: 3 61.134130 0.000000 6037.071925 6098.206055 :RTO004: 4 23.386969 0.000000 439.213017 462.599986 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8242698 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0579478 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7882741 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8930155 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467987 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8277111 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0588021 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877072 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928742 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467609 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010052 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005271 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001085 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000284 :DIS : CHARGE DISTANCE ( 0.0010052 for atom 1 spin 1) 0.0004173 :BIG check (qbig,qrms,qtot) 0.335D-03 0.403D-03 0.417D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95670 DISTAN 0.0002175 :CHARG: CLM CHARGE TOTAL 4.31734 DISTAN 0.0003670 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.427D+01 :INFO : Number of Memory Steps 8 Skipping 390 :INFO : Reduction 26.6403 Expected 0.9540 Next 0.0301 All 30.6584 :INFO : Bounds 0.524D-01 0.200D+00 0.332D+01 0.524D-01 :DIRM : MEMORY 8/8 RESCALE 4.266 RED 26.640 PRED 0.954 NEXT 0.030 :INFO : DMIXM and Projections 0.524D-01 0.301D-01 :DIRP : |BROYD|= 0.230D-04 |PRATT|= 0.179D-03 ANGLE= 79.7 DEGREES :DIRB : |BROYD|= 0.557D-04 |PRATT|= 0.826D-03 ANGLE= 47.7 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8277094 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0588013 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877088 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928741 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467611 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.913203 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.067 0.000 0.000 174.067 partial forces :FOR003: 3.ATOM 3.014 0.000 0.000 -3.014 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.067 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.014 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.067000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.014000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE874:874. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39268E+00 :EFG001: EFG = 0.91372 *10**21 V / m**2 V20 TOT/SRF= 0.79131 -0.02319 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.45686 0.00000 0.00000 -0.45686 0.00000 0.00000 0.00000 -0.45686 0.00000 0.00000 -0.45686 0.00000 0.00000 0.00000 0.91372 0.00000 0.00000 0.91372 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17756E+00 :EFG002: EFG = -4.42802 *10**21 V / m**2 V20 TOT/SRF= -3.83478 -0.01406 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21401 0.00000 0.00000 2.21401 0.00000 0.00000 0.00000 2.21401 0.00000 0.00000 2.21401 0.00000 0.00000 0.00000 -4.42802 0.00000 0.00000 -4.42802 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10529E+00 :EFG003: EFG = -0.04480 *10**21 V / m**2 V20 TOT/SRF= -0.03880 -0.01081 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02240 0.00000 0.00000 0.02240 0.00000 0.00000 0.00000 0.02240 0.00000 0.00000 0.02240 0.00000 0.00000 0.00000 -0.04480 0.00000 0.00000 -0.04480 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51429E+00 :EFG004: EFG = 1.30466 *10**21 V / m**2 V20 TOT/SRF= 1.12987 -0.01521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65233 0.00000 0.00000 -0.65233 0.00000 0.00000 0.00000 -0.65233 0.00000 0.00000 -0.65233 0.00000 0.00000 0.00000 1.30466 0.00000 0.00000 1.30466 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 791.864 0.000 0.000 791.864 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.320 0.000 0.000 -100.320 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4155576E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4155576E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3894976E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3894976E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312406E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312406E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104866E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104866E-01 :DEN : DENSITY INTEGRALS = -7306.522707 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51840 0.20492 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28709 -0.51840 -0.76869 v5,v5c,v5x -0.51991 0.20492 -0.72483 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14892 0.74860 -0.59968 v5,v5c,v5x 0.14892 0.74860 -0.59968 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4908476 -3.4908476 -3.4844571 -3.4844571 -3.4811626 :EIG00006: -3.4797497 -2.5414621 -2.5387167 -2.1100090 -2.1098453 :EIG00011: -2.1090450 -2.1090446 -2.1086762 -2.1086762 -2.1085978 :EIG00016: -2.1085978 -2.1072081 -2.1071943 -1.3820753 -1.3256912 :EIG00021: -1.1458352 -1.1458352 -1.1418247 -1.1415240 -1.1415240 :EIG00026: -1.1167480 -0.4272647 -0.3423578 -0.0394322 -0.0394322 :EIG00031: -0.0338788 0.0031820 0.0697536 0.0697536 0.1104665 :EIG00036: 0.1568653 0.1958651 0.1958651 0.2384231 0.2829051 :EIG00041: 0.2829051 0.3504798 0.3763509 0.3986793 0.4224788 :EIG00046: 0.4224788 0.4446946 0.4999112 0.6153776 0.6153776 :EIG00051: 0.6699405 0.6776153 0.7193540 0.7197940 0.7792981 :EIG00056: 0.7975736 0.8167281 0.8668263 0.8668263 0.8748101 :EIG00061: 0.8778371 0.8778371 0.9235701 0.9293137 1.0158768 :EIG00066: 1.0246214 1.0246214 1.1679362 1.2417456 1.2549779 :EIG00071: 1.2549779 1.2788812 1.4461140 1.4484690 1.4513851 :EIG00076: 1.4513851 1.4624303 1.4624303 1.5029029 1.5633718 :EIG00081: 1.6045946 1.6794839 1.7255021 1.7284466 1.7284466 :EIG00086: 1.7944879 1.8117959 1.8117959 1.8269858 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181187 0.227175 2.00000000 :BAN00039: 39 0.206480 0.284430 2.00000000 :BAN00040: 40 0.227674 0.285121 2.00000000 :BAN00041: 41 0.262512 0.317099 2.00000000 :BAN00042: 42 0.284660 0.353047 2.00000000 :BAN00043: 43 0.288560 0.387993 2.00000000 :BAN00044: 44 0.291062 0.398686 2.00000000 :BAN00045: 45 0.347741 0.422964 1.91124090 :BAN00046: 46 0.347741 0.422964 1.87343322 :BAN00047: 47 0.377690 0.508999 0.11838019 :BAN00048: 48 0.377889 0.523344 0.09694570 :BAN00049: 49 0.469380 0.615378 0.00000000 :BAN00050: 50 0.469380 0.615378 0.00000000 :BAN00051: 51 0.658917 0.741102 0.00000000 :BAN00052: 52 0.675949 0.760172 0.00000000 :BAN00053: 53 0.716602 0.785607 0.00000000 Energy to separate low and high energystates: -0.11229 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89916 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49480 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.058884 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4422 6.1882 0.0280 2.1280 4.3141 0.0000 1.3105 1.2547 1.1967 2.4262 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4461 0.0731 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1667 0.3791 0.1999 6.1150 0.3309 0.0219 0.2473 :VZZ001: EFG INSIDE SPHERE 1 = 1.016762 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.789132 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591910.0137 0.0103 0.5474 1.0445 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0840 -0.3476 0.0107 -0.5228 9.9573 -2.1087 0.0003 -2.3625 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1773 1.5812 0.2037 0.0564 0.3128 0.0101 0.3288 :VZZ002: EFG INSIDE SPHERE 2 = -4.396303 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.893016 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1839 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0359 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5352 5.6114 -1.1425 0.0056 -0.9327 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0963 0.0965 0.0799 0.1783 0.1360 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.028872 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346798 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3414 0.0406 -1.1520 0.0117 -1.2818 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1425 5.3197 0.0073 0.0096 0.1442 0.0019 0.1043 :VZZ004: EFG INSIDE SPHERE 4 = 1.324146 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.917144812 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2877826135 = 26.1748656923 sum_i Sigma_oo(i)*n(i)/2= 81.9252988542 *n/2= 81.9623204924 :EORB -0.687144454376 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385225114 Ry :2S 001: 2S -59.310605400 Ry :2PP001: 2P* -51.012714247 Ry :2P 001: 2P -50.095300051 Ry :3S 001: 3S -5.978826803 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 617.807 0.000 0.000 -617.807 :1S 002: 1S -860.212042534 Ry :2S 002: 2S -108.345206756 Ry :2PP002: 2P* -96.701656392 Ry :2P 002: 2P -94.014385619 Ry :3S 002: 3S -13.102628080 Ry :3PP002: 3P* -9.191605001 Ry :3P 002: 3P -8.822568780 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.305 0.000 0.000 97.305 :1S 003: 1S -289.310815324 Ry :2S 003: 2S -29.514857510 Ry :2PP003: 2P* -23.843503236 Ry :2P 003: 2P -23.572467588 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777421323 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.974912 0.000000 14883.116008 14889.090920 :RTO002: 2 39.005312 0.000000 34991.544946 35030.550259 :RTO003: 3 61.134133 0.000000 6037.071912 6098.206044 :RTO004: 4 23.386965 0.000000 439.213014 462.599979 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8242699 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0579506 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7882723 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8930155 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467977 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8277094 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0588013 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877088 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928741 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467611 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010002 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005241 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001086 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000276 :DIS : CHARGE DISTANCE ( 0.0010002 for atom 1 spin 1) 0.0004151 :BIG check (qbig,qrms,qtot) 0.333D-03 0.401D-03 0.415D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95669 DISTAN 0.0002168 :CHARG: CLM CHARGE TOTAL 4.31734 DISTAN 0.0003657 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.422D+01 :INFO : Number of Memory Steps 8 Skipping 391 :INFO : Reduction 0.9967 Expected 0.0301 Next 0.0244 All 0.9964 :INFO : Bounds 0.526D-01 0.200D+00 0.410D+01 0.526D-01 :DIRM : MEMORY 8/8 RESCALE 4.222 RED 0.997 PRED 0.030 NEXT 0.024 :INFO : DMIXM and Projections 0.526D-01 0.244D-01 :DIRP : |BROYD|= 0.109D-03 |PRATT|= 0.177D-03 ANGLE= 93.4 DEGREES :DIRB : |BROYD|= 0.246D-03 |PRATT|= 0.826D-03 ANGLE= 131.4 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8277138 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0588046 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877033 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928748 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467604 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.913203 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.057 0.000 0.000 174.057 partial forces :FOR003: 3.ATOM 3.015 0.000 0.000 -3.015 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.057 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.015 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.057000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.015000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE875:875. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39268E+00 :EFG001: EFG = 0.91372 *10**21 V / m**2 V20 TOT/SRF= 0.79131 -0.02319 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.45686 0.00000 0.00000 -0.45686 0.00000 0.00000 0.00000 -0.45686 0.00000 0.00000 -0.45686 0.00000 0.00000 0.00000 0.91372 0.00000 0.00000 0.91372 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17756E+00 :EFG002: EFG = -4.42857 *10**21 V / m**2 V20 TOT/SRF= -3.83525 -0.01406 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21428 0.00000 0.00000 2.21428 0.00000 0.00000 0.00000 2.21428 0.00000 0.00000 2.21428 0.00000 0.00000 0.00000 -4.42857 0.00000 0.00000 -4.42857 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10528E+00 :EFG003: EFG = -0.04476 *10**21 V / m**2 V20 TOT/SRF= -0.03876 -0.01082 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02238 0.00000 0.00000 0.02238 0.00000 0.00000 0.00000 0.02238 0.00000 0.00000 0.02238 0.00000 0.00000 0.00000 -0.04476 0.00000 0.00000 -0.04476 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51428E+00 :EFG004: EFG = 1.30452 *10**21 V / m**2 V20 TOT/SRF= 1.12974 -0.01521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65226 0.00000 0.00000 -0.65226 0.00000 0.00000 0.00000 -0.65226 0.00000 0.00000 -0.65226 0.00000 0.00000 0.00000 1.30452 0.00000 0.00000 1.30452 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 791.987 0.000 0.000 791.987 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.312 0.000 0.000 -100.312 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4155090E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4155090E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3894818E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3894818E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312460E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312460E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104859E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104859E-01 :DEN : DENSITY INTEGRALS = -7306.522444 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51839 0.20492 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28709 -0.51839 -0.76869 v5,v5c,v5x -0.51991 0.20492 -0.72483 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14892 0.74860 -0.59968 v5,v5c,v5x 0.14892 0.74860 -0.59968 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4908482 -3.4908482 -3.4844577 -3.4844577 -3.4811579 :EIG00006: -3.4797450 -2.5414617 -2.5387163 -2.1100128 -2.1098491 :EIG00011: -2.1090488 -2.1090483 -2.1086798 -2.1086798 -2.1086015 :EIG00016: -2.1086015 -2.1072116 -2.1071978 -1.3820791 -1.3256956 :EIG00021: -1.1458351 -1.1458351 -1.1418243 -1.1415239 -1.1415239 :EIG00026: -1.1167480 -0.4272643 -0.3423584 -0.0394360 -0.0394360 :EIG00031: -0.0338823 0.0031779 0.0697493 0.0697493 0.1104676 :EIG00036: 0.1568656 0.1958671 0.1958671 0.2384232 0.2829064 :EIG00041: 0.2829064 0.3504829 0.3763530 0.3986785 0.4224811 :EIG00046: 0.4224811 0.4446937 0.4999109 0.6153780 0.6153780 :EIG00051: 0.6699408 0.6776150 0.7193539 0.7197933 0.7792976 :EIG00056: 0.7975734 0.8167277 0.8668264 0.8668264 0.8748099 :EIG00061: 0.8778371 0.8778371 0.9235695 0.9293155 1.0158775 :EIG00066: 1.0246215 1.0246215 1.1679361 1.2417456 1.2549779 :EIG00071: 1.2549779 1.2788805 1.4461146 1.4484701 1.4513869 :EIG00076: 1.4513869 1.4624294 1.4624294 1.5029030 1.5633725 :EIG00081: 1.6045948 1.6794838 1.7255033 1.7284473 1.7284473 :EIG00086: 1.7944864 1.8117958 1.8117958 1.8269871 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181188 0.227175 2.00000000 :BAN00039: 39 0.206482 0.284432 2.00000000 :BAN00040: 40 0.227675 0.285122 2.00000000 :BAN00041: 41 0.262513 0.317100 2.00000000 :BAN00042: 42 0.284662 0.353050 2.00000000 :BAN00043: 43 0.288562 0.387994 2.00000000 :BAN00044: 44 0.291063 0.398686 2.00000000 :BAN00045: 45 0.347744 0.422966 1.91123683 :BAN00046: 46 0.347744 0.422966 1.87343234 :BAN00047: 47 0.377692 0.509000 0.11838072 :BAN00048: 48 0.377891 0.523344 0.09695011 :BAN00049: 49 0.469380 0.615378 0.00000000 :BAN00050: 50 0.469380 0.615378 0.00000000 :BAN00051: 51 0.658916 0.741103 0.00000000 :BAN00052: 52 0.675949 0.760172 0.00000000 :BAN00053: 53 0.716603 0.785607 0.00000000 Energy to separate low and high energystates: -0.11229 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89917 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49481 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.058871 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4422 6.1882 0.0280 2.1280 4.3141 0.0000 1.3105 1.2548 1.1967 2.4262 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4461 0.0731 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1667 0.3791 0.1999 6.1150 0.3309 0.0219 0.2473 :VZZ001: EFG INSIDE SPHERE 1 = 1.018375 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.789140 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591910.0137 0.0103 0.5474 1.0445 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0840 -0.3476 0.0107 -0.5228 9.9573 -2.1087 0.0003 -2.3625 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1773 1.5812 0.2037 0.0564 0.3129 0.0101 0.3288 :VZZ002: EFG INSIDE SPHERE 2 = -4.396330 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.893015 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1839 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0359 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5352 5.6114 -1.1425 0.0056 -0.9327 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0963 0.0965 0.0799 0.1783 0.1360 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.028916 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346802 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3414 0.0406 -1.1520 0.0117 -1.2818 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1425 5.3197 0.0073 0.0096 0.1442 0.0019 0.1043 :VZZ004: EFG INSIDE SPHERE 4 = 1.324127 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.917235040 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2877826135 = 26.1748656923 sum_i Sigma_oo(i)*n(i)/2= 81.9252988542 *n/2= 81.9623204924 :EORB -0.687144454376 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385216709 Ry :2S 001: 2S -59.310604688 Ry :2PP001: 2P* -51.012712703 Ry :2P 001: 2P -50.095298581 Ry :3S 001: 3S -5.978825973 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 617.876 0.000 0.000 -617.876 :1S 002: 1S -860.212053177 Ry :2S 002: 2S -108.345214746 Ry :2PP002: 2P* -96.701664847 Ry :2P 002: 2P -94.014394013 Ry :3S 002: 3S -13.102631869 Ry :3PP002: 3P* -9.191608792 Ry :3P 002: 3P -8.822572512 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.297 0.000 0.000 97.297 :1S 003: 1S -289.310812060 Ry :2S 003: 2S -29.514855468 Ry :2PP003: 2P* -23.843501056 Ry :2P 003: 2P -23.572465416 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777431286 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.974880 0.000000 14883.115970 14889.090851 :RTO002: 2 39.005367 0.000000 34991.544375 35030.549741 :RTO003: 3 61.134115 0.000000 6037.071985 6098.206100 :RTO004: 4 23.386985 0.000000 439.213025 462.600010 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8242714 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0579370 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7882808 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8930150 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3468023 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8277138 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0588046 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877033 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928748 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467604 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010190 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005368 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001080 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000320 :DIS : CHARGE DISTANCE ( 0.0010190 for atom 1 spin 1) 0.0004240 :BIG check (qbig,qrms,qtot) 0.340D-03 0.409D-03 0.424D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95674 DISTAN 0.0002191 :CHARG: CLM CHARGE TOTAL 4.31734 DISTAN 0.0003712 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.418D+01 :INFO : Number of Memory Steps 8 Skipping 392 :INFO : Reduction 1.0128 Expected 0.0244 Next 0.0175 All 1.0151 :INFO : Bounds 0.518D-01 0.200D+00 0.571D+01 0.518D-01 :DIRM : MEMORY 8/8 RESCALE 4.180 RED 1.013 PRED 0.024 NEXT 0.018 :INFO : DMIXM and Projections 0.518D-01 0.175D-01 :DIRP : |BROYD|= 0.657D-04 |PRATT|= 0.175D-03 ANGLE= 75.4 DEGREES :DIRB : |BROYD|= 0.137D-03 |PRATT|= 0.825D-03 ANGLE= 119.3 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8277085 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0588047 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877048 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928752 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467610 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.913201 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.111 0.000 0.000 174.111 partial forces :FOR003: 3.ATOM 3.015 0.000 0.000 -3.015 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.111 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.015 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.111000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.015000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE876:876. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39268E+00 :EFG001: EFG = 0.91472 *10**21 V / m**2 V20 TOT/SRF= 0.79217 -0.02319 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.45736 0.00000 0.00000 -0.45736 0.00000 0.00000 0.00000 -0.45736 0.00000 0.00000 -0.45736 0.00000 0.00000 0.00000 0.91472 0.00000 0.00000 0.91472 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17756E+00 :EFG002: EFG = -4.42843 *10**21 V / m**2 V20 TOT/SRF= -3.83513 -0.01406 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21422 0.00000 0.00000 2.21422 0.00000 0.00000 0.00000 2.21422 0.00000 0.00000 2.21422 0.00000 0.00000 0.00000 -4.42843 0.00000 0.00000 -4.42843 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10528E+00 :EFG003: EFG = -0.04471 *10**21 V / m**2 V20 TOT/SRF= -0.03872 -0.01082 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02235 0.00000 0.00000 0.02235 0.00000 0.00000 0.00000 0.02235 0.00000 0.00000 0.02235 0.00000 0.00000 0.00000 -0.04471 0.00000 0.00000 -0.04471 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51428E+00 :EFG004: EFG = 1.30442 *10**21 V / m**2 V20 TOT/SRF= 1.12966 -0.01521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65221 0.00000 0.00000 -0.65221 0.00000 0.00000 0.00000 -0.65221 0.00000 0.00000 -0.65221 0.00000 0.00000 0.00000 1.30442 0.00000 0.00000 1.30442 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 792.055 0.000 0.000 792.055 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.313 0.000 0.000 -100.313 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154906E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154906E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3894802E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3894802E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312497E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312497E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104857E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104857E-01 :DEN : DENSITY INTEGRALS = -7306.522534 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51839 0.20492 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28709 -0.51839 -0.76870 v5,v5c,v5x -0.51991 0.20492 -0.72483 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14892 0.74860 -0.59968 v5,v5c,v5x 0.14892 0.74860 -0.59968 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4908468 -3.4908468 -3.4844563 -3.4844563 -3.4811583 :EIG00006: -3.4797454 -2.5414609 -2.5387155 -2.1100125 -2.1098488 :EIG00011: -2.1090485 -2.1090480 -2.1086795 -2.1086795 -2.1086012 :EIG00016: -2.1086012 -2.1072113 -2.1071975 -1.3820789 -1.3256954 :EIG00021: -1.1458344 -1.1458344 -1.1418235 -1.1415232 -1.1415232 :EIG00026: -1.1167473 -0.4272642 -0.3423584 -0.0394358 -0.0394358 :EIG00031: -0.0338822 0.0031780 0.0697495 0.0697495 0.1104681 :EIG00036: 0.1568667 0.1958673 0.1958673 0.2384246 0.2829065 :EIG00041: 0.2829065 0.3504825 0.3763529 0.3986802 0.4224815 :EIG00046: 0.4224815 0.4446952 0.4999113 0.6153780 0.6153780 :EIG00051: 0.6699411 0.6776150 0.7193545 0.7197930 0.7792981 :EIG00056: 0.7975739 0.8167282 0.8668270 0.8668270 0.8748104 :EIG00061: 0.8778377 0.8778377 0.9235699 0.9293157 1.0158775 :EIG00066: 1.0246220 1.0246220 1.1679366 1.2417459 1.2549783 :EIG00071: 1.2549783 1.2788812 1.4461149 1.4484702 1.4513874 :EIG00076: 1.4513874 1.4624296 1.4624296 1.5029030 1.5633727 :EIG00081: 1.6045951 1.6794835 1.7255035 1.7284475 1.7284475 :EIG00086: 1.7944869 1.8117961 1.8117961 1.8269870 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181189 0.227175 2.00000000 :BAN00039: 39 0.206482 0.284432 2.00000000 :BAN00040: 40 0.227675 0.285122 2.00000000 :BAN00041: 41 0.262513 0.317101 2.00000000 :BAN00042: 42 0.284663 0.353050 2.00000000 :BAN00043: 43 0.288562 0.387994 2.00000000 :BAN00044: 44 0.291064 0.398687 2.00000000 :BAN00045: 45 0.347744 0.422966 1.91123787 :BAN00046: 46 0.347744 0.422966 1.87343123 :BAN00047: 47 0.377693 0.509000 0.11838164 :BAN00048: 48 0.377892 0.523345 0.09694926 :BAN00049: 49 0.469381 0.615378 0.00000000 :BAN00050: 50 0.469381 0.615378 0.00000000 :BAN00051: 51 0.658916 0.741103 0.00000000 :BAN00052: 52 0.675949 0.760172 0.00000000 :BAN00053: 53 0.716603 0.785608 0.00000000 Energy to separate low and high energystates: -0.11229 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89917 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49481 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.058867 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4422 6.1882 0.0280 2.1280 4.3141 0.0000 1.3105 1.2547 1.1967 2.4262 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4461 0.0731 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1667 0.3791 0.1999 6.1150 0.3309 0.0219 0.2473 :VZZ001: EFG INSIDE SPHERE 1 = 1.017829 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.789142 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591910.0137 0.0103 0.5474 1.0445 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0840 -0.3476 0.0107 -0.5228 9.9573 -2.1087 0.0003 -2.3625 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1773 1.5812 0.2037 0.0564 0.3129 0.0101 0.3288 :VZZ002: EFG INSIDE SPHERE 2 = -4.396316 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.893015 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1839 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0359 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5352 5.6114 -1.1425 0.0056 -0.9327 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0963 0.0965 0.0799 0.1783 0.1360 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.028932 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346803 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3414 0.0406 -1.1520 0.0117 -1.2818 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1425 5.3197 0.0073 0.0096 0.1442 0.0019 0.1043 :VZZ004: EFG INSIDE SPHERE 4 = 1.324138 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.917191425 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2877826135 = 26.1748656923 sum_i Sigma_oo(i)*n(i)/2= 81.9252988542 *n/2= 81.9623204924 :EORB -0.687144454376 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385212032 Ry :2S 001: 2S -59.310603452 Ry :2PP001: 2P* -51.012711095 Ry :2P 001: 2P -50.095297006 Ry :3S 001: 3S -5.978825167 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 617.910 0.000 0.000 -617.910 :1S 002: 1S -860.212055472 Ry :2S 002: 2S -108.345216040 Ry :2PP002: 2P* -96.701666328 Ry :2P 002: 2P -94.014395470 Ry :3S 002: 3S -13.102631535 Ry :3PP002: 3P* -9.191608472 Ry :3P 002: 3P -8.822572174 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.295 0.000 0.000 97.295 :1S 003: 1S -289.310810110 Ry :2S 003: 2S -29.514853958 Ry :2PP003: 2P* -23.843499496 Ry :2P 003: 2P -23.572463860 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777432517 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.974874 0.000000 14883.115935 14889.090809 :RTO002: 2 39.005364 0.000000 34991.543944 35030.549308 :RTO003: 3 61.134107 0.000000 6037.072040 6098.206146 :RTO004: 4 23.386987 0.000000 439.213029 462.600016 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8242759 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0579328 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7882827 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8930148 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3468027 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8277085 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0588047 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877048 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928752 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467610 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010201 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005376 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001077 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000323 :DIS : CHARGE DISTANCE ( 0.0010201 for atom 1 spin 1) 0.0004244 :BIG check (qbig,qrms,qtot) 0.340D-03 0.410D-03 0.424D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95678 DISTAN 0.0002183 :CHARG: CLM CHARGE TOTAL 4.31734 DISTAN 0.0003729 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.414D+01 :INFO : Number of Memory Steps 8 Skipping 393 :INFO : Reduction 1.0006 Expected 0.0175 Next 0.0141 All 1.0042 :INFO : Bounds 0.516D-01 0.200D+00 0.711D+01 0.516D-01 :DIRM : MEMORY 8/8 RESCALE 4.140 RED 1.001 PRED 0.018 NEXT 0.014 :INFO : DMIXM and Projections 0.516D-01 0.141D-01 :DIRP : |BROYD|= 0.597D-04 |PRATT|= 0.172D-03 ANGLE= 84.4 DEGREES :DIRB : |BROYD|= 0.156D-03 |PRATT|= 0.825D-03 ANGLE= 133.5 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8277046 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0588049 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877056 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928750 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467621 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.913201 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.145 0.000 0.000 174.145 partial forces :FOR003: 3.ATOM 3.018 0.000 0.000 -3.018 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.145 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.018 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.145000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.018000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE877:877. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39269E+00 :EFG001: EFG = 0.91556 *10**21 V / m**2 V20 TOT/SRF= 0.79290 -0.02318 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.45778 0.00000 0.00000 -0.45778 0.00000 0.00000 0.00000 -0.45778 0.00000 0.00000 -0.45778 0.00000 0.00000 0.00000 0.91556 0.00000 0.00000 0.91556 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17756E+00 :EFG002: EFG = -4.42845 *10**21 V / m**2 V20 TOT/SRF= -3.83515 -0.01406 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21422 0.00000 0.00000 2.21422 0.00000 0.00000 0.00000 2.21422 0.00000 0.00000 2.21422 0.00000 0.00000 0.00000 -4.42845 0.00000 0.00000 -4.42845 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10528E+00 :EFG003: EFG = -0.04468 *10**21 V / m**2 V20 TOT/SRF= -0.03869 -0.01082 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02234 0.00000 0.00000 0.02234 0.00000 0.00000 0.00000 0.02234 0.00000 0.00000 0.02234 0.00000 0.00000 0.00000 -0.04468 0.00000 0.00000 -0.04468 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51428E+00 :EFG004: EFG = 1.30433 *10**21 V / m**2 V20 TOT/SRF= 1.12958 -0.01521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65216 0.00000 0.00000 -0.65216 0.00000 0.00000 0.00000 -0.65216 0.00000 0.00000 -0.65216 0.00000 0.00000 0.00000 1.30433 0.00000 0.00000 1.30433 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 792.095 0.000 0.000 792.095 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.313 0.000 0.000 -100.313 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154713E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154713E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3894787E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3894787E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312530E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312530E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104855E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104855E-01 :DEN : DENSITY INTEGRALS = -7306.522578 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51839 0.20492 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28708 -0.51839 -0.76870 v5,v5c,v5x -0.51991 0.20492 -0.72484 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14893 0.74860 -0.59968 v5,v5c,v5x 0.14893 0.74860 -0.59968 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4908465 -3.4908465 -3.4844561 -3.4844561 -3.4811590 :EIG00006: -3.4797462 -2.5414610 -2.5387156 -2.1100117 -2.1098480 :EIG00011: -2.1090476 -2.1090472 -2.1086786 -2.1086786 -2.1086003 :EIG00016: -2.1086003 -2.1072104 -2.1071966 -1.3820783 -1.3256948 :EIG00021: -1.1458346 -1.1458346 -1.1418235 -1.1415234 -1.1415234 :EIG00026: -1.1167472 -0.4272636 -0.3423582 -0.0394353 -0.0394353 :EIG00031: -0.0338817 0.0031785 0.0697501 0.0697501 0.1104685 :EIG00036: 0.1568676 0.1958675 0.1958675 0.2384253 0.2829068 :EIG00041: 0.2829068 0.3504820 0.3763525 0.3986808 0.4224818 :EIG00046: 0.4224818 0.4446956 0.4999117 0.6153779 0.6153779 :EIG00051: 0.6699414 0.6776144 0.7193547 0.7197925 0.7792979 :EIG00056: 0.7975737 0.8167279 0.8668272 0.8668272 0.8748105 :EIG00061: 0.8778376 0.8778376 0.9235701 0.9293160 1.0158773 :EIG00066: 1.0246224 1.0246224 1.1679369 1.2417462 1.2549786 :EIG00071: 1.2549786 1.2788814 1.4461152 1.4484706 1.4513881 :EIG00076: 1.4513881 1.4624298 1.4624298 1.5029028 1.5633730 :EIG00081: 1.6045954 1.6794830 1.7255037 1.7284477 1.7284477 :EIG00086: 1.7944869 1.8117964 1.8117964 1.8269869 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181189 0.227175 2.00000000 :BAN00039: 39 0.206482 0.284433 2.00000000 :BAN00040: 40 0.227676 0.285122 2.00000000 :BAN00041: 41 0.262513 0.317101 2.00000000 :BAN00042: 42 0.284663 0.353049 2.00000000 :BAN00043: 43 0.288562 0.387994 2.00000000 :BAN00044: 44 0.291065 0.398688 2.00000000 :BAN00045: 45 0.347744 0.422967 1.91123809 :BAN00046: 46 0.347744 0.422967 1.87343065 :BAN00047: 47 0.377693 0.509000 0.11838268 :BAN00048: 48 0.377892 0.523345 0.09694858 :BAN00049: 49 0.469381 0.615378 0.00000000 :BAN00050: 50 0.469381 0.615378 0.00000000 :BAN00051: 51 0.658916 0.741103 0.00000000 :BAN00052: 52 0.675948 0.760172 0.00000000 :BAN00053: 53 0.716603 0.785608 0.00000000 Energy to separate low and high energystates: -0.11229 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89917 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49481 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.058867 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4422 6.1882 0.0280 2.1280 4.3141 0.0000 1.3105 1.2547 1.1967 2.4262 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4461 0.0731 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1667 0.3791 0.1999 6.1150 0.3309 0.0219 0.2473 :VZZ001: EFG INSIDE SPHERE 1 = 1.017552 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.789142 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591910.0137 0.0103 0.5474 1.0445 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0840 -0.3476 0.0107 -0.5228 9.9573 -2.1087 0.0003 -2.3625 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1773 1.5812 0.2037 0.0564 0.3129 0.0101 0.3288 :VZZ002: EFG INSIDE SPHERE 2 = -4.396274 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.893015 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1839 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0359 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5352 5.6114 -1.1425 0.0056 -0.9327 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0963 0.0965 0.0799 0.1783 0.1360 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.028949 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346802 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3414 0.0406 -1.1520 0.0117 -1.2818 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1426 5.3197 0.0073 0.0096 0.1442 0.0019 0.1043 :VZZ004: EFG INSIDE SPHERE 4 = 1.324155 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.917159575 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2877826135 = 26.1748656923 sum_i Sigma_oo(i)*n(i)/2= 81.9252988542 *n/2= 81.9623204924 :EORB -0.687144454376 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385210251 Ry :2S 001: 2S -59.310604585 Ry :2PP001: 2P* -51.012711934 Ry :2P 001: 2P -50.095297871 Ry :3S 001: 3S -5.978825410 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 617.927 0.000 0.000 -617.927 :1S 002: 1S -860.212055880 Ry :2S 002: 2S -108.345215813 Ry :2PP002: 2P* -96.701666216 Ry :2P 002: 2P -94.014395343 Ry :3S 002: 3S -13.102630594 Ry :3PP002: 3P* -9.191607548 Ry :3P 002: 3P -8.822571248 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.292 0.000 0.000 97.292 :1S 003: 1S -289.310809904 Ry :2S 003: 2S -29.514853913 Ry :2PP003: 2P* -23.843499435 Ry :2P 003: 2P -23.572463799 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777431752 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.974865 0.000000 14883.115932 14889.090797 :RTO002: 2 39.005358 0.000000 34991.543527 35030.548884 :RTO003: 3 61.134105 0.000000 6037.072094 6098.206199 :RTO004: 4 23.386984 0.000000 439.213031 462.600015 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8242760 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0579331 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7882828 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8930153 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3468018 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8277046 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0588049 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877056 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928750 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467621 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010261 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005379 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001083 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000305 :DIS : CHARGE DISTANCE ( 0.0010261 for atom 1 spin 1) 0.0004257 :BIG check (qbig,qrms,qtot) 0.342D-03 0.412D-03 0.426D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95682 DISTAN 0.0002183 :CHARG: CLM CHARGE TOTAL 4.31734 DISTAN 0.0003759 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.410D+01 :INFO : Number of Memory Steps 8 Skipping 394 :INFO : Reduction 1.0039 Expected 0.0141 Next 0.0141 All 1.0077 :INFO : Bounds 0.512D-01 0.200D+00 0.711D+01 0.512D-01 :DIRM : MEMORY 8/8 RESCALE 4.105 RED 1.004 PRED 0.014 NEXT 0.014 :INFO : DMIXM and Projections 0.512D-01 0.141D-01 :DIRP : |BROYD|= 0.478D-05 |PRATT|= 0.169D-03 ANGLE= 125.2 DEGREES :DIRB : |BROYD|= 0.231D-04 |PRATT|= 0.825D-03 ANGLE= 157.2 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8277046 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0588053 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877053 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928749 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467623 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.913201 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.168 0.000 0.000 174.168 partial forces :FOR003: 3.ATOM 3.021 0.000 0.000 -3.021 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.168 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.021 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.168000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.021000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE878:878. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39269E+00 :EFG001: EFG = 0.91555 *10**21 V / m**2 V20 TOT/SRF= 0.79289 -0.02318 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.45777 0.00000 0.00000 -0.45777 0.00000 0.00000 0.00000 -0.45777 0.00000 0.00000 -0.45777 0.00000 0.00000 0.00000 0.91555 0.00000 0.00000 0.91555 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17756E+00 :EFG002: EFG = -4.42849 *10**21 V / m**2 V20 TOT/SRF= -3.83519 -0.01407 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21425 0.00000 0.00000 2.21425 0.00000 0.00000 0.00000 2.21425 0.00000 0.00000 2.21425 0.00000 0.00000 0.00000 -4.42849 0.00000 0.00000 -4.42849 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10528E+00 :EFG003: EFG = -0.04468 *10**21 V / m**2 V20 TOT/SRF= -0.03870 -0.01082 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02234 0.00000 0.00000 0.02234 0.00000 0.00000 0.00000 0.02234 0.00000 0.00000 0.02234 0.00000 0.00000 0.00000 -0.04468 0.00000 0.00000 -0.04468 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51428E+00 :EFG004: EFG = 1.30432 *10**21 V / m**2 V20 TOT/SRF= 1.12958 -0.01521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65216 0.00000 0.00000 -0.65216 0.00000 0.00000 0.00000 -0.65216 0.00000 0.00000 -0.65216 0.00000 0.00000 0.00000 1.30432 0.00000 0.00000 1.30432 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 792.088 0.000 0.000 792.088 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.312 0.000 0.000 -100.312 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154692E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154692E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3894786E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3894786E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312532E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312532E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104854E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104854E-01 :DEN : DENSITY INTEGRALS = -7306.522577 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51839 0.20492 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28708 -0.51839 -0.76870 v5,v5c,v5x -0.51991 0.20492 -0.72484 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14893 0.74860 -0.59968 v5,v5c,v5x 0.14893 0.74860 -0.59968 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4908465 -3.4908465 -3.4844560 -3.4844560 -3.4811587 :EIG00006: -3.4797458 -2.5414614 -2.5387159 -2.1100116 -2.1098478 :EIG00011: -2.1090475 -2.1090471 -2.1086785 -2.1086785 -2.1086002 :EIG00016: -2.1086002 -2.1072103 -2.1071964 -1.3820784 -1.3256949 :EIG00021: -1.1458349 -1.1458349 -1.1418238 -1.1415237 -1.1415237 :EIG00026: -1.1167475 -0.4272634 -0.3423581 -0.0394354 -0.0394354 :EIG00031: -0.0338818 0.0031784 0.0697500 0.0697500 0.1104687 :EIG00036: 0.1568678 0.1958678 0.1958678 0.2384255 0.2829070 :EIG00041: 0.2829070 0.3504823 0.3763526 0.3986809 0.4224820 :EIG00046: 0.4224820 0.4446957 0.4999117 0.6153779 0.6153779 :EIG00051: 0.6699415 0.6776143 0.7193548 0.7197924 0.7792976 :EIG00056: 0.7975735 0.8167276 0.8668270 0.8668270 0.8748103 :EIG00061: 0.8778374 0.8778374 0.9235700 0.9293161 1.0158773 :EIG00066: 1.0246225 1.0246225 1.1679369 1.2417462 1.2549786 :EIG00071: 1.2549786 1.2788812 1.4461154 1.4484708 1.4513882 :EIG00076: 1.4513882 1.4624297 1.4624297 1.5029027 1.5633731 :EIG00081: 1.6045953 1.6794829 1.7255038 1.7284477 1.7284477 :EIG00086: 1.7944866 1.8117964 1.8117964 1.8269870 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181189 0.227175 2.00000000 :BAN00039: 39 0.206482 0.284433 2.00000000 :BAN00040: 40 0.227676 0.285122 2.00000000 :BAN00041: 41 0.262514 0.317102 2.00000000 :BAN00042: 42 0.284664 0.353049 2.00000000 :BAN00043: 43 0.288562 0.387994 2.00000000 :BAN00044: 44 0.291065 0.398688 2.00000000 :BAN00045: 45 0.347744 0.422967 1.91123784 :BAN00046: 46 0.347744 0.422967 1.87343047 :BAN00047: 47 0.377693 0.509000 0.11838281 :BAN00048: 48 0.377892 0.523345 0.09694889 :BAN00049: 49 0.469381 0.615378 0.00000000 :BAN00050: 50 0.469381 0.615378 0.00000000 :BAN00051: 51 0.658915 0.741103 0.00000000 :BAN00052: 52 0.675948 0.760172 0.00000000 :BAN00053: 53 0.716604 0.785608 0.00000000 Energy to separate low and high energystates: -0.11229 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89917 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49481 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.058865 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4422 6.1882 0.0280 2.1280 4.3141 0.0000 1.3105 1.2547 1.1967 2.4262 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4461 0.0731 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1667 0.3791 0.1999 6.1150 0.3309 0.0219 0.2473 :VZZ001: EFG INSIDE SPHERE 1 = 1.017645 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.789143 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591910.0137 0.0103 0.5474 1.0445 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0840 -0.3476 0.0107 -0.5228 9.9573 -2.1087 0.0003 -2.3625 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1773 1.5812 0.2037 0.0564 0.3129 0.0101 0.3288 :VZZ002: EFG INSIDE SPHERE 2 = -4.396298 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.893016 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1839 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0359 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5352 5.6114 -1.1425 0.0056 -0.9327 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0963 0.0965 0.0799 0.1783 0.1360 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.028953 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346802 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3414 0.0406 -1.1520 0.0117 -1.2818 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1425 5.3197 0.0073 0.0096 0.1442 0.0019 0.1043 :VZZ004: EFG INSIDE SPHERE 4 = 1.324154 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.917156531 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2877826135 = 26.1748656923 sum_i Sigma_oo(i)*n(i)/2= 81.9252988542 *n/2= 81.9623204924 :EORB -0.687144454376 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385210256 Ry :2S 001: 2S -59.310604728 Ry :2PP001: 2P* -51.012712067 Ry :2P 001: 2P -50.095298005 Ry :3S 001: 3S -5.978825267 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 617.923 0.000 0.000 -617.923 :1S 002: 1S -860.212055622 Ry :2S 002: 2S -108.345215569 Ry :2PP002: 2P* -96.701665968 Ry :2P 002: 2P -94.014395096 Ry :3S 002: 3S -13.102630462 Ry :3PP002: 3P* -9.191607418 Ry :3P 002: 3P -8.822571120 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.292 0.000 0.000 97.292 :1S 003: 1S -289.310810410 Ry :2S 003: 2S -29.514854368 Ry :2PP003: 2P* -23.843499896 Ry :2P 003: 2P -23.572464260 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777431667 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.974862 0.000000 14883.115940 14889.090802 :RTO002: 2 39.005358 0.000000 34991.543501 35030.548858 :RTO003: 3 61.134107 0.000000 6037.072098 6098.206205 :RTO004: 4 23.386983 0.000000 439.213031 462.600014 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8242779 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0579315 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7882832 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8930157 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3468017 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8277046 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0588053 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877053 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928749 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467623 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010280 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005387 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001087 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000302 :DIS : CHARGE DISTANCE ( 0.0010280 for atom 1 spin 1) 0.0004264 :BIG check (qbig,qrms,qtot) 0.343D-03 0.412D-03 0.426D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95682 DISTAN 0.0002186 :CHARG: CLM CHARGE TOTAL 4.31734 DISTAN 0.0003766 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.407D+01 :INFO : Number of Memory Steps 8 Skipping 395 :INFO : Reduction 1.0015 Expected 0.0141 Next 0.0140 All 1.0017 :INFO : Bounds 0.511D-01 0.200D+00 0.715D+01 0.511D-01 :DIRM : MEMORY 8/8 RESCALE 4.070 RED 1.002 PRED 0.014 NEXT 0.014 :INFO : DMIXM and Projections 0.511D-01 0.140D-01 :DIRP : |BROYD|= 0.391D-04 |PRATT|= 0.168D-03 ANGLE= 43.4 DEGREES :DIRB : |BROYD|= 0.201D-03 |PRATT|= 0.824D-03 ANGLE= 19.9 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8277019 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0588025 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877091 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928762 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467614 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.913201 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.165 0.000 0.000 174.165 partial forces :FOR003: 3.ATOM 3.020 0.000 0.000 -3.020 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.165 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.020 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.165000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.020000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE879:879. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39268E+00 :EFG001: EFG = 0.91581 *10**21 V / m**2 V20 TOT/SRF= 0.79311 -0.02319 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.45790 0.00000 0.00000 -0.45790 0.00000 0.00000 0.00000 -0.45790 0.00000 0.00000 -0.45790 0.00000 0.00000 0.00000 0.91581 0.00000 0.00000 0.91581 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17756E+00 :EFG002: EFG = -4.42804 *10**21 V / m**2 V20 TOT/SRF= -3.83480 -0.01406 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21402 0.00000 0.00000 2.21402 0.00000 0.00000 0.00000 2.21402 0.00000 0.00000 2.21402 0.00000 0.00000 0.00000 -4.42804 0.00000 0.00000 -4.42804 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10528E+00 :EFG003: EFG = -0.04463 *10**21 V / m**2 V20 TOT/SRF= -0.03865 -0.01082 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02231 0.00000 0.00000 0.02231 0.00000 0.00000 0.00000 0.02231 0.00000 0.00000 0.02231 0.00000 0.00000 0.00000 -0.04463 0.00000 0.00000 -0.04463 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51429E+00 :EFG004: EFG = 1.30435 *10**21 V / m**2 V20 TOT/SRF= 1.12960 -0.01521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65218 0.00000 0.00000 -0.65218 0.00000 0.00000 0.00000 -0.65218 0.00000 0.00000 -0.65218 0.00000 0.00000 0.00000 1.30435 0.00000 0.00000 1.30435 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 792.149 0.000 0.000 792.149 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.322 0.000 0.000 -100.322 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154847E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154847E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3894787E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3894787E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312520E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312520E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104857E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104857E-01 :DEN : DENSITY INTEGRALS = -7306.522678 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51839 0.20492 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28709 -0.51839 -0.76870 v5,v5c,v5x -0.51991 0.20492 -0.72484 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14892 0.74860 -0.59968 v5,v5c,v5x 0.14892 0.74860 -0.59968 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4908464 -3.4908464 -3.4844559 -3.4844559 -3.4811616 :EIG00006: -3.4797488 -2.5414585 -2.5387130 -2.1100118 -2.1098481 :EIG00011: -2.1090477 -2.1090473 -2.1086788 -2.1086788 -2.1086005 :EIG00016: -2.1086005 -2.1072106 -2.1071968 -1.3820767 -1.3256932 :EIG00021: -1.1458320 -1.1458320 -1.1418212 -1.1415208 -1.1415208 :EIG00026: -1.1167450 -0.4272651 -0.3423588 -0.0394336 -0.0394336 :EIG00031: -0.0338803 0.0031801 0.0697517 0.0697517 0.1104674 :EIG00036: 0.1568665 0.1958656 0.1958656 0.2384244 0.2829051 :EIG00041: 0.2829051 0.3504799 0.3763513 0.3986805 0.4224800 :EIG00046: 0.4224800 0.4446957 0.4999118 0.6153775 0.6153775 :EIG00051: 0.6699410 0.6776155 0.7193545 0.7197934 0.7793002 :EIG00056: 0.7975755 0.8167302 0.8668283 0.8668283 0.8748117 :EIG00061: 0.8778392 0.8778392 0.9235709 0.9293148 1.0158774 :EIG00066: 1.0246223 1.0246223 1.1679371 1.2417461 1.2549787 :EIG00071: 1.2549787 1.2788829 1.4461143 1.4484694 1.4513869 :EIG00076: 1.4513869 1.4624304 1.4624304 1.5029034 1.5633722 :EIG00081: 1.6045955 1.6794837 1.7255032 1.7284475 1.7284475 :EIG00086: 1.7944890 1.8117964 1.8117964 1.8269861 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181187 0.227174 2.00000000 :BAN00039: 39 0.206480 0.284431 2.00000000 :BAN00040: 40 0.227674 0.285122 2.00000000 :BAN00041: 41 0.262512 0.317100 2.00000000 :BAN00042: 42 0.284661 0.353047 2.00000000 :BAN00043: 43 0.288560 0.387993 2.00000000 :BAN00044: 44 0.291063 0.398688 2.00000000 :BAN00045: 45 0.347742 0.422965 1.91124038 :BAN00046: 46 0.347742 0.422965 1.87343165 :BAN00047: 47 0.377691 0.508999 0.11838187 :BAN00048: 48 0.377890 0.523344 0.09694609 :BAN00049: 49 0.469380 0.615378 0.00000000 :BAN00050: 50 0.469380 0.615378 0.00000000 :BAN00051: 51 0.658917 0.741103 0.00000000 :BAN00052: 52 0.675950 0.760173 0.00000000 :BAN00053: 53 0.716602 0.785609 0.00000000 Energy to separate low and high energystates: -0.11229 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89917 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49481 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.058876 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4422 6.1882 0.0280 2.1280 4.3141 0.0000 1.3105 1.2547 1.1967 2.4262 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4461 0.0731 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1667 0.3791 0.1999 6.1150 0.3309 0.0219 0.2473 :VZZ001: EFG INSIDE SPHERE 1 = 1.016688 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.789139 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591910.0137 0.0103 0.5474 1.0445 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0840 -0.3476 0.0107 -0.5228 9.9573 -2.1087 0.0003 -2.3625 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1773 1.5812 0.2037 0.0564 0.3128 0.0101 0.3288 :VZZ002: EFG INSIDE SPHERE 2 = -4.396226 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.893013 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1839 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0359 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5352 5.6114 -1.1425 0.0056 -0.9327 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0963 0.0965 0.0799 0.1783 0.1360 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.028930 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346802 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3414 0.0406 -1.1520 0.0117 -1.2818 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1425 5.3197 0.0073 0.0096 0.1442 0.0019 0.1043 :VZZ004: EFG INSIDE SPHERE 4 = 1.324166 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.917145362 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2877826135 = 26.1748656923 sum_i Sigma_oo(i)*n(i)/2= 81.9252988542 *n/2= 81.9623204924 :EORB -0.687144454376 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385209027 Ry :2S 001: 2S -59.310602630 Ry :2PP001: 2P* -51.012710018 Ry :2P 001: 2P -50.095295953 Ry :3S 001: 3S -5.978825956 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 617.959 0.000 0.000 -617.959 :1S 002: 1S -860.212056723 Ry :2S 002: 2S -108.345216615 Ry :2PP002: 2P* -96.701667038 Ry :2P 002: 2P -94.014396163 Ry :3S 002: 3S -13.102630767 Ry :3PP002: 3P* -9.191607715 Ry :3P 002: 3P -8.822571403 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.298 0.000 0.000 97.298 :1S 003: 1S -289.310806357 Ry :2S 003: 2S -29.514850699 Ry :2PP003: 2P* -23.843496181 Ry :2P 003: 2P -23.572460548 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777430986 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.974891 0.000000 14883.115843 14889.090733 :RTO002: 2 39.005350 0.000000 34991.543655 35030.549005 :RTO003: 3 61.134092 0.000000 6037.072070 6098.206161 :RTO004: 4 23.386987 0.000000 439.213031 462.600018 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8242682 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0579423 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7882798 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8930128 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3468018 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8277019 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0588025 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877091 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928762 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467614 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010099 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005314 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001058 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000316 :DIS : CHARGE DISTANCE ( 0.0010099 for atom 1 spin 1) 0.0004197 :BIG check (qbig,qrms,qtot) 0.337D-03 0.405D-03 0.420D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95681 DISTAN 0.0002156 :CHARG: CLM CHARGE TOTAL 4.31734 DISTAN 0.0003708 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.404D+01 :INFO : Number of Memory Steps 8 Skipping 396 :INFO : Reduction 0.9855 Expected 0.0140 Next 0.0145 All 0.9847 :INFO : Bounds 0.519D-01 0.200D+00 0.691D+01 0.519D-01 :DIRM : MEMORY 8/8 RESCALE 4.035 RED 0.986 PRED 0.014 NEXT 0.014 :INFO : DMIXM and Projections 0.519D-01 0.145D-01 :DIRP : |BROYD|= 0.344D-04 |PRATT|= 0.166D-03 ANGLE= 28.8 DEGREES :DIRB : |BROYD|= 0.210D-03 |PRATT|= 0.824D-03 ANGLE= 18.4 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8276981 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0587995 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877130 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928769 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467615 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.913203 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.190 0.000 0.000 174.190 partial forces :FOR003: 3.ATOM 3.024 0.000 0.000 -3.024 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.190 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.024 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.190000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.024000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE880:880. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39268E+00 :EFG001: EFG = 0.91595 *10**21 V / m**2 V20 TOT/SRF= 0.79324 -0.02319 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.45798 0.00000 0.00000 -0.45798 0.00000 0.00000 0.00000 -0.45798 0.00000 0.00000 -0.45798 0.00000 0.00000 0.00000 0.91595 0.00000 0.00000 0.91595 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17756E+00 :EFG002: EFG = -4.42777 *10**21 V / m**2 V20 TOT/SRF= -3.83456 -0.01406 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21389 0.00000 0.00000 2.21389 0.00000 0.00000 0.00000 2.21389 0.00000 0.00000 2.21389 0.00000 0.00000 0.00000 -4.42777 0.00000 0.00000 -4.42777 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10529E+00 :EFG003: EFG = -0.04454 *10**21 V / m**2 V20 TOT/SRF= -0.03858 -0.01082 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02227 0.00000 0.00000 0.02227 0.00000 0.00000 0.00000 0.02227 0.00000 0.00000 0.02227 0.00000 0.00000 0.00000 -0.04454 0.00000 0.00000 -0.04454 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51429E+00 :EFG004: EFG = 1.30436 *10**21 V / m**2 V20 TOT/SRF= 1.12960 -0.01521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65218 0.00000 0.00000 -0.65218 0.00000 0.00000 0.00000 -0.65218 0.00000 0.00000 -0.65218 0.00000 0.00000 0.00000 1.30436 0.00000 0.00000 1.30436 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 792.220 0.000 0.000 792.220 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.330 0.000 0.000 -100.330 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154880E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154880E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3894714E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3894714E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312515E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312515E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104860E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104860E-01 :DEN : DENSITY INTEGRALS = -7306.522856 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51839 0.20492 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28709 -0.51839 -0.76870 v5,v5c,v5x -0.51991 0.20492 -0.72484 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14892 0.74860 -0.59968 v5,v5c,v5x 0.14892 0.74860 -0.59968 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4908469 -3.4908469 -3.4844564 -3.4844564 -3.4811639 :EIG00006: -3.4797510 -2.5414562 -2.5387108 -2.1100110 -2.1098472 :EIG00011: -2.1090469 -2.1090464 -2.1086781 -2.1086781 -2.1085998 :EIG00016: -2.1085998 -2.1072099 -2.1071961 -1.3820741 -1.3256905 :EIG00021: -1.1458298 -1.1458298 -1.1418192 -1.1415186 -1.1415186 :EIG00026: -1.1167429 -0.4272665 -0.3423593 -0.0394310 -0.0394310 :EIG00031: -0.0338782 0.0031827 0.0697544 0.0697544 0.1104664 :EIG00036: 0.1568652 0.1958637 0.1958637 0.2384230 0.2829034 :EIG00041: 0.2829034 0.3504782 0.3763503 0.3986796 0.4224782 :EIG00046: 0.4224782 0.4446951 0.4999120 0.6153773 0.6153773 :EIG00051: 0.6699406 0.6776166 0.7193540 0.7197944 0.7793023 :EIG00056: 0.7975771 0.8167323 0.8668294 0.8668294 0.8748129 :EIG00061: 0.8778406 0.8778406 0.9235718 0.9293138 1.0158777 :EIG00066: 1.0246223 1.0246223 1.1679372 1.2417461 1.2549787 :EIG00071: 1.2549787 1.2788845 1.4461135 1.4484683 1.4513857 :EIG00076: 1.4513857 1.4624312 1.4624312 1.5029040 1.5633714 :EIG00081: 1.6045958 1.6794844 1.7255026 1.7284475 1.7284475 :EIG00086: 1.7944911 1.8117964 1.8117964 1.8269854 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181186 0.227173 2.00000000 :BAN00039: 39 0.206479 0.284430 2.00000000 :BAN00040: 40 0.227673 0.285121 2.00000000 :BAN00041: 41 0.262511 0.317098 2.00000000 :BAN00042: 42 0.284659 0.353045 2.00000000 :BAN00043: 43 0.288559 0.387992 2.00000000 :BAN00044: 44 0.291062 0.398687 2.00000000 :BAN00045: 45 0.347741 0.422963 1.91124022 :BAN00046: 46 0.347741 0.422963 1.87343042 :BAN00047: 47 0.377689 0.508999 0.11837863 :BAN00048: 48 0.377888 0.523344 0.09694261 :BAN00049: 49 0.469379 0.615377 0.00000000 :BAN00050: 50 0.469379 0.615377 0.00000000 :BAN00051: 51 0.658918 0.741103 0.00000000 :BAN00052: 52 0.675951 0.760174 0.00000000 :BAN00053: 53 0.716602 0.785609 0.00000000 Energy to separate low and high energystates: -0.11229 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89916 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49480 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.058887 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4422 6.1882 0.0280 2.1280 4.3141 0.0000 1.3105 1.2547 1.1967 2.4262 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4461 0.0731 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1667 0.3791 0.1999 6.1150 0.3309 0.0219 0.2473 :VZZ001: EFG INSIDE SPHERE 1 = 1.016097 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.789135 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591910.0137 0.0103 0.5474 1.0445 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0840 -0.3476 0.0107 -0.5228 9.9573 -2.1087 0.0003 -2.3625 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1773 1.5812 0.2037 0.0564 0.3128 0.0101 0.3288 :VZZ002: EFG INSIDE SPHERE 2 = -4.396164 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.893011 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1839 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0359 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5352 5.6114 -1.1425 0.0056 -0.9327 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0963 0.0965 0.0799 0.1783 0.1360 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.028913 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346800 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3414 0.0406 -1.1520 0.0117 -1.2818 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1425 5.3197 0.0073 0.0096 0.1442 0.0019 0.1043 :VZZ004: EFG INSIDE SPHERE 4 = 1.324187 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.917104532 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2877826135 = 26.1748656923 sum_i Sigma_oo(i)*n(i)/2= 81.9252988542 *n/2= 81.9623204924 :EORB -0.687144454376 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385206531 Ry :2S 001: 2S -59.310600597 Ry :2PP001: 2P* -51.012707889 Ry :2P 001: 2P -50.095293833 Ry :3S 001: 3S -5.978826799 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.003 0.000 0.000 -618.003 :1S 002: 1S -860.212056257 Ry :2S 002: 2S -108.345216095 Ry :2PP002: 2P* -96.701666536 Ry :2P 002: 2P -94.014395658 Ry :3S 002: 3S -13.102629946 Ry :3PP002: 3P* -9.191606901 Ry :3P 002: 3P -8.822570587 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.303 0.000 0.000 97.303 :1S 003: 1S -289.310803233 Ry :2S 003: 2S -29.514847896 Ry :2PP003: 2P* -23.843493341 Ry :2P 003: 2P -23.572457710 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777427643 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.974916 0.000000 14883.115681 14889.090597 :RTO002: 2 39.005335 0.000000 34991.543671 35030.549006 :RTO003: 3 61.134080 0.000000 6037.072049 6098.206130 :RTO004: 4 23.386983 0.000000 439.213031 462.600013 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8242607 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0579536 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7882757 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8930110 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3468004 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8276981 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0587995 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877130 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928769 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467615 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009944 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005241 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001039 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000302 :DIS : CHARGE DISTANCE ( 0.0009944 for atom 1 spin 1) 0.0004131 :BIG check (qbig,qrms,qtot) 0.331D-03 0.399D-03 0.413D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95680 DISTAN 0.0002125 :CHARG: CLM CHARGE TOTAL 4.31734 DISTAN 0.0003649 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.400D+01 :INFO : Number of Memory Steps 8 Skipping 397 :INFO : Reduction 0.9851 Expected 0.0145 Next 0.0146 All 0.9844 :INFO : Bounds 0.527D-01 0.200D+00 0.687D+01 0.527D-01 :DIRM : MEMORY 8/8 RESCALE 4.000 RED 0.985 PRED 0.014 NEXT 0.015 :INFO : DMIXM and Projections 0.527D-01 0.146D-01 :DIRP : |BROYD|= 0.398D-05 |PRATT|= 0.165D-03 ANGLE= 152.3 DEGREES :DIRB : |BROYD|= 0.203D-04 |PRATT|= 0.824D-03 ANGLE= 160.4 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8276989 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0587998 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877125 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928768 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467615 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.913206 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.217 0.000 0.000 174.217 partial forces :FOR003: 3.ATOM 3.027 0.000 0.000 -3.027 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.217 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.027 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.217000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.027000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE881:881. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39268E+00 :EFG001: EFG = 0.91590 *10**21 V / m**2 V20 TOT/SRF= 0.79319 -0.02319 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.45795 0.00000 0.00000 -0.45795 0.00000 0.00000 0.00000 -0.45795 0.00000 0.00000 -0.45795 0.00000 0.00000 0.00000 0.91590 0.00000 0.00000 0.91590 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17756E+00 :EFG002: EFG = -4.42781 *10**21 V / m**2 V20 TOT/SRF= -3.83459 -0.01406 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21390 0.00000 0.00000 2.21390 0.00000 0.00000 0.00000 2.21390 0.00000 0.00000 2.21390 0.00000 0.00000 0.00000 -4.42781 0.00000 0.00000 -4.42781 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10529E+00 :EFG003: EFG = -0.04456 *10**21 V / m**2 V20 TOT/SRF= -0.03859 -0.01082 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02228 0.00000 0.00000 0.02228 0.00000 0.00000 0.00000 0.02228 0.00000 0.00000 0.02228 0.00000 0.00000 0.00000 -0.04456 0.00000 0.00000 -0.04456 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51429E+00 :EFG004: EFG = 1.30436 *10**21 V / m**2 V20 TOT/SRF= 1.12961 -0.01521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65218 0.00000 0.00000 -0.65218 0.00000 0.00000 0.00000 -0.65218 0.00000 0.00000 -0.65218 0.00000 0.00000 0.00000 1.30436 0.00000 0.00000 1.30436 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 792.212 0.000 0.000 792.212 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.328 0.000 0.000 -100.328 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154874E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154874E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3894716E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3894716E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312516E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312516E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104859E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104859E-01 :DEN : DENSITY INTEGRALS = -7306.522827 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51839 0.20492 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28709 -0.51839 -0.76870 v5,v5c,v5x -0.51991 0.20492 -0.72484 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14892 0.74860 -0.59968 v5,v5c,v5x 0.14892 0.74860 -0.59968 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4908470 -3.4908470 -3.4844565 -3.4844565 -3.4811635 :EIG00006: -3.4797507 -2.5414565 -2.5387111 -2.1100110 -2.1098473 :EIG00011: -2.1090470 -2.1090465 -2.1086781 -2.1086781 -2.1085998 :EIG00016: -2.1085998 -2.1072100 -2.1071962 -1.3820745 -1.3256910 :EIG00021: -1.1458301 -1.1458301 -1.1418195 -1.1415189 -1.1415189 :EIG00026: -1.1167432 -0.4272663 -0.3423592 -0.0394314 -0.0394314 :EIG00031: -0.0338785 0.0031823 0.0697539 0.0697539 0.1104665 :EIG00036: 0.1568653 0.1958640 0.1958640 0.2384231 0.2829036 :EIG00041: 0.2829036 0.3504784 0.3763504 0.3986795 0.4224784 :EIG00046: 0.4224784 0.4446950 0.4999120 0.6153773 0.6153773 :EIG00051: 0.6699407 0.6776165 0.7193540 0.7197943 0.7793020 :EIG00056: 0.7975768 0.8167320 0.8668292 0.8668292 0.8748128 :EIG00061: 0.8778404 0.8778404 0.9235716 0.9293139 1.0158777 :EIG00066: 1.0246223 1.0246223 1.1679372 1.2417461 1.2549787 :EIG00071: 1.2549787 1.2788842 1.4461136 1.4484685 1.4513859 :EIG00076: 1.4513859 1.4624311 1.4624311 1.5029039 1.5633715 :EIG00081: 1.6045957 1.6794844 1.7255027 1.7284475 1.7284475 :EIG00086: 1.7944908 1.8117964 1.8117964 1.8269856 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181186 0.227173 2.00000000 :BAN00039: 39 0.206479 0.284430 2.00000000 :BAN00040: 40 0.227673 0.285121 2.00000000 :BAN00041: 41 0.262511 0.317099 2.00000000 :BAN00042: 42 0.284659 0.353045 2.00000000 :BAN00043: 43 0.288559 0.387992 2.00000000 :BAN00044: 44 0.291062 0.398687 2.00000000 :BAN00045: 45 0.347741 0.422963 1.91123894 :BAN00046: 46 0.347741 0.422963 1.87342893 :BAN00047: 47 0.377689 0.508999 0.11837748 :BAN00048: 48 0.377888 0.523344 0.09694219 :BAN00049: 49 0.469379 0.615377 0.00000000 :BAN00050: 50 0.469379 0.615377 0.00000000 :BAN00051: 51 0.658918 0.741103 0.00000000 :BAN00052: 52 0.675951 0.760174 0.00000000 :BAN00053: 53 0.716602 0.785609 0.00000000 Energy to separate low and high energystates: -0.11229 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89916 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49480 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.058887 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4422 6.1882 0.0280 2.1280 4.3141 0.0000 1.3105 1.2547 1.1967 2.4262 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4461 0.0731 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1667 0.3791 0.1999 6.1150 0.3309 0.0219 0.2473 :VZZ001: EFG INSIDE SPHERE 1 = 1.016227 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.789136 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591910.0137 0.0103 0.5474 1.0445 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0840 -0.3476 0.0107 -0.5228 9.9573 -2.1087 0.0003 -2.3625 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1773 1.5812 0.2037 0.0564 0.3128 0.0101 0.3288 :VZZ002: EFG INSIDE SPHERE 2 = -4.396169 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.893011 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1839 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0359 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5352 5.6114 -1.1425 0.0056 -0.9327 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0963 0.0965 0.0799 0.1783 0.1360 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.028915 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346801 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3414 0.0406 -1.1520 0.0117 -1.2818 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1425 5.3197 0.0073 0.0096 0.1442 0.0019 0.1043 :VZZ004: EFG INSIDE SPHERE 4 = 1.324183 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.917112985 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2877826135 = 26.1748656923 sum_i Sigma_oo(i)*n(i)/2= 81.9252988542 *n/2= 81.9623204924 :EORB -0.687144454376 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385206918 Ry :2S 001: 2S -59.310600966 Ry :2PP001: 2P* -51.012708266 Ry :2P 001: 2P -50.095294209 Ry :3S 001: 3S -5.978826792 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 617.998 0.000 0.000 -617.998 :1S 002: 1S -860.212056284 Ry :2S 002: 2S -108.345216129 Ry :2PP002: 2P* -96.701666568 Ry :2P 002: 2P -94.014395690 Ry :3S 002: 3S -13.102630025 Ry :3PP002: 3P* -9.191606980 Ry :3P 002: 3P -8.822570666 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.302 0.000 0.000 97.302 :1S 003: 1S -289.310803699 Ry :2S 003: 2S -29.514848309 Ry :2PP003: 2P* -23.843493759 Ry :2P 003: 2P -23.572458128 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777428200 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.974913 0.000000 14883.115705 14889.090618 :RTO002: 2 39.005337 0.000000 34991.543672 35030.549009 :RTO003: 3 61.134082 0.000000 6037.072052 6098.206135 :RTO004: 4 23.386983 0.000000 439.213031 462.600014 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8242607 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0579528 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7882760 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8930111 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3468006 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8276989 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0587998 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877125 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928768 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467615 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009965 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005249 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001041 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000305 :DIS : CHARGE DISTANCE ( 0.0009965 for atom 1 spin 1) 0.0004140 :BIG check (qbig,qrms,qtot) 0.332D-03 0.400D-03 0.414D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95680 DISTAN 0.0002129 :CHARG: CLM CHARGE TOTAL 4.31734 DISTAN 0.0003656 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.441D+01 :INFO : Number of Memory Steps 8 Skipping 398 :INFO : Reduction 1.0017 Expected 0.0146 Next 0.0714 All 1.0017 :INFO : Bounds 0.527D-01 0.200D+00 0.140D+01 0.527D-01 :DIRM : MEMORY 8/8 RESCALE 4.408 RED 1.002 PRED 0.015 NEXT 0.071 :INFO : DMIXM and Projections 0.527D-01 0.714D-01 :DIRP : |BROYD|= 0.239D-02 |PRATT|= 0.182D-03 ANGLE= 26.3 DEGREES :DIRB : |BROYD|= 0.131D-01 |PRATT|= 0.827D-03 ANGLE= 17.9 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8274662 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0586156 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879789 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929195 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467530 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.913206 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.214 0.000 0.000 174.214 partial forces :FOR003: 3.ATOM 3.026 0.000 0.000 -3.026 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.214 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.026 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.214000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.026000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE882:882. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39240E+00 :EFG001: EFG = 0.92949 *10**21 V / m**2 V20 TOT/SRF= 0.80496 -0.02339 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.46475 0.00000 0.00000 -0.46475 0.00000 0.00000 0.00000 -0.46475 0.00000 0.00000 -0.46475 0.00000 0.00000 0.00000 0.92949 0.00000 0.00000 0.92949 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17755E+00 :EFG002: EFG = -4.40517 *10**21 V / m**2 V20 TOT/SRF= -3.81499 -0.01400 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20258 0.00000 0.00000 2.20258 0.00000 0.00000 0.00000 2.20258 0.00000 0.00000 2.20258 0.00000 0.00000 0.00000 -4.40517 0.00000 0.00000 -4.40517 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10539E+00 :EFG003: EFG = -0.04017 *10**21 V / m**2 V20 TOT/SRF= -0.03479 -0.01071 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02009 0.00000 0.00000 0.02009 0.00000 0.00000 0.00000 0.02009 0.00000 0.00000 0.02009 0.00000 0.00000 0.00000 -0.04017 0.00000 0.00000 -0.04017 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51441E+00 :EFG004: EFG = 1.30507 *10**21 V / m**2 V20 TOT/SRF= 1.13022 -0.01521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65254 0.00000 0.00000 -0.65254 0.00000 0.00000 0.00000 -0.65254 0.00000 0.00000 -0.65254 0.00000 0.00000 0.00000 1.30507 0.00000 0.00000 1.30507 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 795.861 0.000 0.000 795.861 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.591 0.000 0.000 -100.591 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4158768E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4158768E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3890937E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3890937E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312266E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312266E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105048E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105048E-01 :DEN : DENSITY INTEGRALS = -7306.534331 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51855 0.20504 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28726 -0.51855 -0.76871 v5,v5c,v5x -0.51979 0.20504 -0.72483 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14891 0.74859 -0.59968 v5,v5c,v5x 0.14891 0.74859 -0.59968 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4908525 -3.4908525 -3.4844609 -3.4844609 -3.4812962 :EIG00006: -3.4798833 -2.5413332 -2.5385880 -2.1099393 -2.1097756 :EIG00011: -2.1089749 -2.1089745 -2.1086133 -2.1086133 -2.1085349 :EIG00016: -2.1085349 -2.1071471 -2.1071333 -1.3819449 -1.3255588 :EIG00021: -1.1457052 -1.1457052 -1.1417087 -1.1413937 -1.1413937 :EIG00026: -1.1166302 -0.4273372 -0.3423747 -0.0393017 -0.0393017 :EIG00031: -0.0337694 0.0033124 0.0698850 0.0698850 0.1104108 :EIG00036: 0.1568017 0.1957614 0.1957614 0.2383592 0.2828165 :EIG00041: 0.2828165 0.3503761 0.3762964 0.3986455 0.4223794 :EIG00046: 0.4223794 0.4446840 0.4999286 0.6153704 0.6153704 :EIG00051: 0.6699247 0.6776782 0.7193340 0.7198528 0.7794203 :EIG00056: 0.7976675 0.8168484 0.8668873 0.8668873 0.8748842 :EIG00061: 0.8779203 0.8779203 0.9236201 0.9292525 1.0158901 :EIG00066: 1.0246246 1.0246246 1.1679456 1.2417502 1.2549846 :EIG00071: 1.2549846 1.2789715 1.4460726 1.4484120 1.4513203 :EIG00076: 1.4513203 1.4624766 1.4624766 1.5029379 1.5633287 :EIG00081: 1.6046064 1.6795258 1.7254684 1.7284436 1.7284436 :EIG00086: 1.7946051 1.8118027 1.8118027 1.8269439 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181107 0.227140 2.00000000 :BAN00039: 39 0.206389 0.284348 2.00000000 :BAN00040: 40 0.227585 0.285106 2.00000000 :BAN00041: 41 0.262443 0.317020 2.00000000 :BAN00042: 42 0.284543 0.352938 2.00000000 :BAN00043: 43 0.288470 0.387948 2.00000000 :BAN00044: 44 0.290995 0.398653 2.00000000 :BAN00045: 45 0.347650 0.422864 1.91135153 :BAN00046: 46 0.347650 0.422864 1.87350538 :BAN00047: 47 0.377574 0.508977 0.11833013 :BAN00048: 48 0.377773 0.523322 0.09681314 :BAN00049: 49 0.469333 0.615370 0.00000000 :BAN00050: 50 0.469333 0.615370 0.00000000 :BAN00051: 51 0.658994 0.741119 0.00000000 :BAN00052: 52 0.676014 0.760212 0.00000000 :BAN00053: 53 0.716555 0.785657 0.00000000 Energy to separate low and high energystates: -0.11217 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89909 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49474 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059522 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3935 6.4423 6.1886 0.0280 2.1280 4.3142 0.0000 1.3108 1.2545 1.1964 2.4270 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4461 0.0732 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1667 0.3791 0.1998 6.1154 0.3308 0.0219 0.2472 :VZZ001: EFG INSIDE SPHERE 1 = 0.974823 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788873 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591610.0137 0.0103 0.5473 1.0443 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0839 -0.3476 0.0107 -0.5224 9.9573 -2.1086 0.0003 -2.3618 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1773 1.5809 0.2037 0.0564 0.3127 0.0101 0.3287 :VZZ002: EFG INSIDE SPHERE 2 = -4.392747 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892905 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5350 5.6114 -1.1424 0.0056 -0.9328 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0963 0.0965 0.0800 0.1782 0.1360 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.027913 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346740 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1425 5.3196 0.0074 0.0096 0.1441 0.0019 0.1043 :VZZ004: EFG INSIDE SPHERE 4 = 1.325115 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.914324825 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2877826135 = 26.1748656923 sum_i Sigma_oo(i)*n(i)/2= 81.9252988542 *n/2= 81.9623204924 :EORB -0.687144454376 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385064925 Ry :2S 001: 2S -59.310466196 Ry :2PP001: 2P* -51.012569964 Ry :2P 001: 2P -50.095156286 Ry :3S 001: 3S -5.978861296 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 620.186 0.000 0.000 -620.186 :1S 002: 1S -860.211992512 Ry :2S 002: 2S -108.345156241 Ry :2PP002: 2P* -96.701606683 Ry :2P 002: 2P -94.014335798 Ry :3S 002: 3S -13.102558965 Ry :3PP002: 3P* -9.191536245 Ry :3P 002: 3P -8.822499886 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.457 0.000 0.000 97.457 :1S 003: 1S -289.310646988 Ry :2S 003: 2S -29.514702287 Ry :2PP003: 2P* -23.843346463 Ry :2P 003: 2P -23.572310918 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777274922 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.976454 0.000000 14883.108361 14889.084816 :RTO002: 2 39.004125 0.000000 34991.545484 35030.549608 :RTO003: 3 61.133517 0.000000 6037.071231 6098.204748 :RTO004: 4 23.386841 0.000000 439.213010 462.599851 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8238500 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0585880 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7880137 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929046 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467395 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8274662 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0586156 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879789 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929195 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467530 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000291 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000518 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000430 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000219 :DIS : CHARGE DISTANCE ( 0.0000518 for atom 2 spin 1) 0.0000365 :BIG check (qbig,qrms,qtot) 0.173D-04 0.271D-04 0.365D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95669 DISTAN 0.0000354 :CHARG: CLM CHARGE TOTAL 4.31734 DISTAN 0.0000184 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.394D+01 :INFO : Number of Memory Steps 8 Skipping 399 :INFO : Reduction 0.1228 Expected 0.0714 Next 0.9962 All 0.0592 :INFO : Bounds 0.105D+00 0.200D+00 0.100D+00 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.942 RED 0.123 PRED 0.071 NEXT 0.996 :INFO : DMIXM and Projections 0.100D+00 0.996D+00 :DIRP : |BROYD|= 0.575D-04 |PRATT|= 0.516D-04 ANGLE= 6.7 DEGREES :DIRB : |BROYD|= 0.984D-04 |PRATT|= 0.930D-04 ANGLE= 7.8 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8274693 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0586126 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879830 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929180 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467518 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.913358 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.675 0.000 0.000 175.675 partial forces :FOR003: 3.ATOM 3.134 0.000 0.000 -3.134 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.675 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.134 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.675000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.134000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE883:883. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39240E+00 :EFG001: EFG = 0.92978 *10**21 V / m**2 V20 TOT/SRF= 0.80521 -0.02339 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.46489 0.00000 0.00000 -0.46489 0.00000 0.00000 0.00000 -0.46489 0.00000 0.00000 -0.46489 0.00000 0.00000 0.00000 0.92978 0.00000 0.00000 0.92978 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17755E+00 :EFG002: EFG = -4.40467 *10**21 V / m**2 V20 TOT/SRF= -3.81456 -0.01400 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20233 0.00000 0.00000 2.20233 0.00000 0.00000 0.00000 2.20233 0.00000 0.00000 2.20233 0.00000 0.00000 0.00000 -4.40467 0.00000 0.00000 -4.40467 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10539E+00 :EFG003: EFG = -0.04028 *10**21 V / m**2 V20 TOT/SRF= -0.03489 -0.01071 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02014 0.00000 0.00000 0.02014 0.00000 0.00000 0.00000 0.02014 0.00000 0.00000 0.02014 0.00000 0.00000 0.00000 -0.04028 0.00000 0.00000 -0.04028 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51441E+00 :EFG004: EFG = 1.30509 *10**21 V / m**2 V20 TOT/SRF= 1.13024 -0.01521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65255 0.00000 0.00000 -0.65255 0.00000 0.00000 0.00000 -0.65255 0.00000 0.00000 -0.65255 0.00000 0.00000 0.00000 1.30509 0.00000 0.00000 1.30509 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 795.726 0.000 0.000 795.726 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.558 0.000 0.000 -100.558 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4158641E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4158641E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3890853E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3890853E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312306E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312306E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105057E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105057E-01 :DEN : DENSITY INTEGRALS = -7306.534381 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51855 0.20504 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28726 -0.51855 -0.76871 v5,v5c,v5x -0.51979 0.20504 -0.72483 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14891 0.74859 -0.59968 v5,v5c,v5x 0.14891 0.74859 -0.59968 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4908523 -3.4908523 -3.4844607 -3.4844607 -3.4812953 :EIG00006: -3.4798824 -2.5413358 -2.5385905 -2.1099351 -2.1097714 :EIG00011: -2.1089708 -2.1089703 -2.1086094 -2.1086094 -2.1085310 :EIG00016: -2.1085310 -2.1071432 -2.1071294 -1.3819480 -1.3255621 :EIG00021: -1.1457075 -1.1457075 -1.1417112 -1.1413960 -1.1413960 :EIG00026: -1.1166328 -0.4273351 -0.3423729 -0.0393047 -0.0393047 :EIG00031: -0.0337717 0.0033095 0.0698818 0.0698818 0.1104116 :EIG00036: 0.1568023 0.1957628 0.1957628 0.2383597 0.2828181 :EIG00041: 0.2828181 0.3503772 0.3762971 0.3986458 0.4223805 :EIG00046: 0.4223805 0.4446843 0.4999287 0.6153715 0.6153715 :EIG00051: 0.6699252 0.6776775 0.7193345 0.7198524 0.7794187 :EIG00056: 0.7976660 0.8168469 0.8668862 0.8668862 0.8748833 :EIG00061: 0.8779190 0.8779190 0.9236196 0.9292530 1.0158900 :EIG00066: 1.0246249 1.0246249 1.1679453 1.2417506 1.2549849 :EIG00071: 1.2549849 1.2789707 1.4460741 1.4484136 1.4513209 :EIG00076: 1.4513209 1.4624764 1.4624764 1.5029375 1.5633291 :EIG00081: 1.6046059 1.6795251 1.7254680 1.7284439 1.7284439 :EIG00086: 1.7946030 1.8118031 1.8118031 1.8269441 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181109 0.227142 2.00000000 :BAN00039: 39 0.206390 0.284349 2.00000000 :BAN00040: 40 0.227586 0.285107 2.00000000 :BAN00041: 41 0.262444 0.317020 2.00000000 :BAN00042: 42 0.284544 0.352939 2.00000000 :BAN00043: 43 0.288471 0.387948 2.00000000 :BAN00044: 44 0.290996 0.398653 2.00000000 :BAN00045: 45 0.347650 0.422865 1.91134670 :BAN00046: 46 0.347650 0.422865 1.87349944 :BAN00047: 47 0.377575 0.508978 0.11832500 :BAN00048: 48 0.377774 0.523323 0.09681048 :BAN00049: 49 0.469334 0.615372 0.00000000 :BAN00050: 50 0.469334 0.615372 0.00000000 :BAN00051: 51 0.658993 0.741119 0.00000000 :BAN00052: 52 0.676013 0.760211 0.00000000 :BAN00053: 53 0.716556 0.785656 0.00000000 Energy to separate low and high energystates: -0.11217 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89909 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49452 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.061594 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4420 6.1910 0.0280 2.1278 4.3142 0.0000 1.3092 1.2598 1.1953 2.4266 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4461 0.0732 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1667 0.3789 0.1995 6.1178 0.3306 0.0219 0.2468 :VZZ001: EFG INSIDE SPHERE 1 = 1.152094 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788087 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1708 1.590910.0137 0.0104 0.5470 1.0439 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0839 -0.3476 0.0107 -0.5224 9.9573 -2.1086 0.0003 -2.3618 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1770 1.5802 0.2035 0.0565 0.3124 0.0101 0.3286 :VZZ002: EFG INSIDE SPHERE 2 = -4.378139 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892701 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1836 0.0098 1.9025 3.8054 0.0000 0.0234 0.0320 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5350 5.6114 -1.1424 0.0056 -0.9328 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0961 0.0965 0.0799 0.1780 0.1355 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.031324 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346658 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3601 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1422 5.3196 0.0074 0.0096 0.1436 0.0019 0.1040 :VZZ004: EFG INSIDE SPHERE 4 = 1.325917 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.917818587 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3397729447 = 26.181120604 sum_i Sigma_oo(i)*n(i)/2= 81.964517604 *n/2= 81.9971049149 :EORB -0.68461523223 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385067710 Ry :2S 001: 2S -59.310467159 Ry :2PP001: 2P* -51.012571137 Ry :2P 001: 2P -50.095157440 Ry :3S 001: 3S -5.978860890 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 620.095 0.000 0.000 -620.095 :1S 002: 1S -860.211984159 Ry :2S 002: 2S -108.345149737 Ry :2PP002: 2P* -96.701599888 Ry :2P 002: 2P -94.014329042 Ry :3S 002: 3S -13.102554844 Ry :3PP002: 3P* -9.191532124 Ry :3P 002: 3P -8.822495797 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.439 0.000 0.000 97.439 :1S 003: 1S -289.310655891 Ry :2S 003: 2S -29.514708539 Ry :2PP003: 2P* -23.843353019 Ry :2P 003: 2P -23.572317454 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777279996 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.975566 0.000000 14883.108787 14889.084353 :RTO002: 2 39.001032 0.000000 34991.545102 35030.546135 :RTO003: 3 61.133152 0.000000 6037.071350 6098.204502 :RTO004: 4 23.386708 0.000000 439.213012 462.599720 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8218516 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0606596 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7872270 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8927008 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466576 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8274693 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0586126 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879830 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929180 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467518 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014352 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006897 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001670 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000783 :DIS : CHARGE DISTANCE ( 0.0014352 for atom 1 spin 1) 0.0005926 :BIG check (qbig,qrms,qtot) 0.478D-03 0.567D-03 0.593D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95672 DISTAN 0.0002812 :CHARG: CLM CHARGE TOTAL 4.31734 DISTAN 0.0004582 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.394D+01 :INFO : Number of Memory Steps 8 Skipping 400 :INFO : Reduction 18.5043 Expected 0.9962 Next 0.0454 All 21.2117 :INFO : Bounds 0.502D-01 0.200D+00 0.220D+01 0.502D-01 :DIRM : MEMORY 8/8 RESCALE 3.936 RED 18.504 PRED 0.996 NEXT 0.045 :INFO : DMIXM and Projections 0.502D-01 0.454D-01 :DIRP : |BROYD|= 0.338D-04 |PRATT|= 0.205D-03 ANGLE= 64.9 DEGREES :DIRB : |BROYD|= 0.101D-03 |PRATT|= 0.986D-03 ANGLE= 62.2 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8274677 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0586164 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879790 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929184 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467524 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.914353 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.631 0.000 0.000 175.631 partial forces :FOR003: 3.ATOM 3.119 0.000 0.000 -3.119 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.631 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.119 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.631000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.119000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE884:884. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39240E+00 :EFG001: EFG = 0.92975 *10**21 V / m**2 V20 TOT/SRF= 0.80519 -0.02339 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.46488 0.00000 0.00000 -0.46488 0.00000 0.00000 0.00000 -0.46488 0.00000 0.00000 -0.46488 0.00000 0.00000 0.00000 0.92975 0.00000 0.00000 0.92975 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17755E+00 :EFG002: EFG = -4.40503 *10**21 V / m**2 V20 TOT/SRF= -3.81487 -0.01400 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20252 0.00000 0.00000 2.20252 0.00000 0.00000 0.00000 2.20252 0.00000 0.00000 2.20252 0.00000 0.00000 0.00000 -4.40503 0.00000 0.00000 -4.40503 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10539E+00 :EFG003: EFG = -0.04026 *10**21 V / m**2 V20 TOT/SRF= -0.03486 -0.01071 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02013 0.00000 0.00000 0.02013 0.00000 0.00000 0.00000 0.02013 0.00000 0.00000 0.02013 0.00000 0.00000 0.00000 -0.04026 0.00000 0.00000 -0.04026 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51441E+00 :EFG004: EFG = 1.30507 *10**21 V / m**2 V20 TOT/SRF= 1.13023 -0.01521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65254 0.00000 0.00000 -0.65254 0.00000 0.00000 0.00000 -0.65254 0.00000 0.00000 -0.65254 0.00000 0.00000 0.00000 1.30507 0.00000 0.00000 1.30507 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 795.756 0.000 0.000 795.756 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.570 0.000 0.000 -100.570 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4158676E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4158676E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3890926E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3890926E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312290E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312290E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105051E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105051E-01 :DEN : DENSITY INTEGRALS = -7306.534364 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51855 0.20504 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28726 -0.51855 -0.76871 v5,v5c,v5x -0.51979 0.20504 -0.72483 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14891 0.74859 -0.59968 v5,v5c,v5x 0.14891 0.74859 -0.59968 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4908500 -3.4908500 -3.4844585 -3.4844585 -3.4812933 :EIG00006: -3.4798804 -2.5413357 -2.5385905 -2.1099376 -2.1097739 :EIG00011: -2.1089733 -2.1089728 -2.1086117 -2.1086117 -2.1085333 :EIG00016: -2.1085333 -2.1071455 -2.1071317 -1.3819480 -1.3255620 :EIG00021: -1.1457076 -1.1457076 -1.1417111 -1.1413962 -1.1413962 :EIG00026: -1.1166327 -0.4273352 -0.3423734 -0.0393047 -0.0393047 :EIG00031: -0.0337718 0.0033094 0.0698818 0.0698818 0.1104122 :EIG00036: 0.1568036 0.1957639 0.1957639 0.2383619 0.2828188 :EIG00041: 0.2828188 0.3503786 0.3762981 0.3986482 0.4223819 :EIG00046: 0.4223819 0.4446865 0.4999288 0.6153717 0.6153717 :EIG00051: 0.6699252 0.6776773 0.7193353 0.7198520 0.7794182 :EIG00056: 0.7976658 0.8168464 0.8668862 0.8668862 0.8748830 :EIG00061: 0.8779188 0.8779188 0.9236194 0.9292537 1.0158899 :EIG00066: 1.0246250 1.0246250 1.1679456 1.2417506 1.2549848 :EIG00071: 1.2549848 1.2789702 1.4460742 1.4484134 1.4513215 :EIG00076: 1.4513215 1.4624761 1.4624761 1.5029375 1.5633295 :EIG00081: 1.6046061 1.6795250 1.7254686 1.7284438 1.7284438 :EIG00086: 1.7946028 1.8118030 1.8118030 1.8269444 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181109 0.227142 2.00000000 :BAN00039: 39 0.206391 0.284350 2.00000000 :BAN00040: 40 0.227587 0.285107 2.00000000 :BAN00041: 41 0.262445 0.317022 2.00000000 :BAN00042: 42 0.284546 0.352940 2.00000000 :BAN00043: 43 0.288472 0.387949 2.00000000 :BAN00044: 44 0.290996 0.398655 2.00000000 :BAN00045: 45 0.347652 0.422867 1.91135101 :BAN00046: 46 0.347652 0.422867 1.87350319 :BAN00047: 47 0.377577 0.508979 0.11833097 :BAN00048: 48 0.377776 0.523323 0.09681484 :BAN00049: 49 0.469336 0.615372 0.00000000 :BAN00050: 50 0.469336 0.615372 0.00000000 :BAN00051: 51 0.658993 0.741119 0.00000000 :BAN00052: 52 0.676013 0.760211 0.00000000 :BAN00053: 53 0.716556 0.785656 0.00000000 Energy to separate low and high energystates: -0.11217 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89909 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49452 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.061576 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4420 6.1909 0.0280 2.1278 4.3142 0.0000 1.3092 1.2598 1.1953 2.4266 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4461 0.0732 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1667 0.3789 0.1995 6.1178 0.3306 0.0219 0.2468 :VZZ001: EFG INSIDE SPHERE 1 = 1.152040 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788094 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1708 1.590910.0137 0.0104 0.5470 1.0439 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0839 -0.3476 0.0107 -0.5224 9.9573 -2.1086 0.0003 -2.3618 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1770 1.5802 0.2035 0.0565 0.3124 0.0101 0.3286 :VZZ002: EFG INSIDE SPHERE 2 = -4.378190 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892702 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1836 0.0098 1.9025 3.8054 0.0000 0.0234 0.0320 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5350 5.6114 -1.1424 0.0056 -0.9328 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0961 0.0965 0.0799 0.1780 0.1355 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.031327 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346657 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3601 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1422 5.3196 0.0074 0.0096 0.1436 0.0019 0.1040 :VZZ004: EFG INSIDE SPHERE 4 = 1.325913 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.917813019 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3397729447 = 26.181120604 sum_i Sigma_oo(i)*n(i)/2= 81.964517604 *n/2= 81.9971049149 :EORB -0.68461523223 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385064389 Ry :2S 001: 2S -59.310464926 Ry :2PP001: 2P* -51.012568790 Ry :2P 001: 2P -50.095155103 Ry :3S 001: 3S -5.978858739 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 620.119 0.000 0.000 -620.119 :1S 002: 1S -860.211988944 Ry :2S 002: 2S -108.345153489 Ry :2PP002: 2P* -96.701603801 Ry :2P 002: 2P -94.014332934 Ry :3S 002: 3S -13.102557322 Ry :3PP002: 3P* -9.191534599 Ry :3P 002: 3P -8.822498254 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.445 0.000 0.000 97.445 :1S 003: 1S -289.310652918 Ry :2S 003: 2S -29.514706837 Ry :2PP003: 2P* -23.843351171 Ry :2P 003: 2P -23.572315616 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777279355 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.975551 0.000000 14883.108609 14889.084160 :RTO002: 2 39.001062 0.000000 34991.545257 35030.546319 :RTO003: 3 61.133145 0.000000 6037.071300 6098.204445 :RTO004: 4 23.386705 0.000000 439.213011 462.599716 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8218699 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0606423 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7872344 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8927019 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466574 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8274677 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0586164 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879790 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929184 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467524 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014211 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006794 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001666 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000796 :DIS : CHARGE DISTANCE ( 0.0014211 for atom 1 spin 1) 0.0005867 :BIG check (qbig,qrms,qtot) 0.474D-03 0.561D-03 0.587D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95671 DISTAN 0.0002793 :CHARG: CLM CHARGE TOTAL 4.31734 DISTAN 0.0004550 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.393D+01 :INFO : Number of Memory Steps 8 Skipping 401 :INFO : Reduction 0.9931 Expected 0.0454 Next 0.0401 All 0.9930 :INFO : Bounds 0.505D-01 0.200D+00 0.250D+01 0.505D-01 :DIRM : MEMORY 8/8 RESCALE 3.929 RED 0.993 PRED 0.045 NEXT 0.040 :INFO : DMIXM and Projections 0.505D-01 0.401D-01 :DIRP : |BROYD|= 0.975D-04 |PRATT|= 0.204D-03 ANGLE= 112.7 DEGREES :DIRB : |BROYD|= 0.233D-03 |PRATT|= 0.985D-03 ANGLE= 123.1 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8274763 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0586061 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879888 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929165 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467504 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.914349 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.637 0.000 0.000 175.637 partial forces :FOR003: 3.ATOM 3.125 0.000 0.000 -3.125 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.637 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.125 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.637000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.125000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE885:885. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39240E+00 :EFG001: EFG = 0.92934 *10**21 V / m**2 V20 TOT/SRF= 0.80484 -0.02340 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.46467 0.00000 0.00000 -0.46467 0.00000 0.00000 0.00000 -0.46467 0.00000 0.00000 -0.46467 0.00000 0.00000 0.00000 0.92934 0.00000 0.00000 0.92934 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17755E+00 :EFG002: EFG = -4.40409 *10**21 V / m**2 V20 TOT/SRF= -3.81406 -0.01399 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20205 0.00000 0.00000 2.20205 0.00000 0.00000 0.00000 2.20205 0.00000 0.00000 2.20205 0.00000 0.00000 0.00000 -4.40409 0.00000 0.00000 -4.40409 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10539E+00 :EFG003: EFG = -0.04042 *10**21 V / m**2 V20 TOT/SRF= -0.03500 -0.01071 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02021 0.00000 0.00000 0.02021 0.00000 0.00000 0.00000 0.02021 0.00000 0.00000 0.02021 0.00000 0.00000 0.00000 -0.04042 0.00000 0.00000 -0.04042 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51441E+00 :EFG004: EFG = 1.30514 *10**21 V / m**2 V20 TOT/SRF= 1.13029 -0.01521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65257 0.00000 0.00000 -0.65257 0.00000 0.00000 0.00000 -0.65257 0.00000 0.00000 -0.65257 0.00000 0.00000 0.00000 1.30514 0.00000 0.00000 1.30514 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 795.609 0.000 0.000 795.609 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.531 0.000 0.000 -100.531 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4158515E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4158515E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3890714E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3890714E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312344E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312344E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105068E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105068E-01 :DEN : DENSITY INTEGRALS = -7306.534301 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51855 0.20504 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28726 -0.51855 -0.76871 v5,v5c,v5x -0.51980 0.20504 -0.72483 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14891 0.74859 -0.59968 v5,v5c,v5x 0.14891 0.74859 -0.59968 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4908575 -3.4908575 -3.4844659 -3.4844659 -3.4812971 :EIG00006: -3.4798842 -2.5413370 -2.5385918 -2.1099307 -2.1097670 :EIG00011: -2.1089664 -2.1089659 -2.1086053 -2.1086053 -2.1085270 :EIG00016: -2.1085270 -2.1071392 -2.1071254 -1.3819492 -1.3255632 :EIG00021: -1.1457084 -1.1457084 -1.1417124 -1.1413969 -1.1413969 :EIG00026: -1.1166341 -0.4273346 -0.3423716 -0.0393058 -0.0393058 :EIG00031: -0.0337725 0.0033086 0.0698806 0.0698806 0.1104108 :EIG00036: 0.1567995 0.1957616 0.1957616 0.2383549 0.2828175 :EIG00041: 0.2828175 0.3503756 0.3762960 0.3986405 0.4223787 :EIG00046: 0.4223787 0.4446789 0.4999285 0.6153715 0.6153715 :EIG00051: 0.6699254 0.6776776 0.7193328 0.7198529 0.7794188 :EIG00056: 0.7976656 0.8168470 0.8668855 0.8668855 0.8748832 :EIG00061: 0.8779187 0.8779187 0.9236198 0.9292523 1.0158902 :EIG00066: 1.0246245 1.0246245 1.1679444 1.2417505 1.2549851 :EIG00071: 1.2549851 1.2789711 1.4460741 1.4484145 1.4513203 :EIG00076: 1.4513203 1.4624767 1.4624767 1.5029371 1.5633287 :EIG00081: 1.6046055 1.6795251 1.7254669 1.7284440 1.7284440 :EIG00086: 1.7946025 1.8118032 1.8118032 1.8269440 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181108 0.227142 2.00000000 :BAN00039: 39 0.206389 0.284347 2.00000000 :BAN00040: 40 0.227584 0.285106 2.00000000 :BAN00041: 41 0.262443 0.317016 2.00000000 :BAN00042: 42 0.284541 0.352937 2.00000000 :BAN00043: 43 0.288468 0.387947 2.00000000 :BAN00044: 44 0.290995 0.398648 2.00000000 :BAN00045: 45 0.347648 0.422864 1.91134713 :BAN00046: 46 0.347648 0.422864 1.87350853 :BAN00047: 47 0.377572 0.508977 0.11832715 :BAN00048: 48 0.377771 0.523321 0.09681270 :BAN00049: 49 0.469331 0.615372 0.00000000 :BAN00050: 50 0.469331 0.615372 0.00000000 :BAN00051: 51 0.658994 0.741118 0.00000000 :BAN00052: 52 0.676013 0.760211 0.00000000 :BAN00053: 53 0.716556 0.785656 0.00000000 Energy to separate low and high energystates: -0.11217 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89909 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49452 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.061624 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4420 6.1910 0.0280 2.1278 4.3142 0.0000 1.3092 1.2598 1.1953 2.4267 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4461 0.0732 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1667 0.3789 0.1994 6.1178 0.3306 0.0219 0.2468 :VZZ001: EFG INSIDE SPHERE 1 = 1.153048 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788074 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1708 1.590910.0137 0.0104 0.5470 1.0439 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0839 -0.3476 0.0107 -0.5224 9.9573 -2.1086 0.0003 -2.3618 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1770 1.5801 0.2035 0.0565 0.3124 0.0101 0.3286 :VZZ002: EFG INSIDE SPHERE 2 = -4.378099 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892700 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1836 0.0098 1.9025 3.8054 0.0000 0.0234 0.0320 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5350 5.6114 -1.1424 0.0056 -0.9328 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0961 0.0965 0.0799 0.1780 0.1355 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.031327 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346659 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3601 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1422 5.3196 0.0074 0.0096 0.1436 0.0019 0.1040 :VZZ004: EFG INSIDE SPHERE 4 = 1.325915 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.917861006 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3397729447 = 26.181120604 sum_i Sigma_oo(i)*n(i)/2= 81.964517604 *n/2= 81.9971049149 :EORB -0.68461523223 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385076016 Ry :2S 001: 2S -59.310472533 Ry :2PP001: 2P* -51.012576832 Ry :2P 001: 2P -50.095163105 Ry :3S 001: 3S -5.978865004 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 620.013 0.000 0.000 -620.013 :1S 002: 1S -860.211974143 Ry :2S 002: 2S -108.345142220 Ry :2PP002: 2P* -96.701591973 Ry :2P 002: 2P -94.014321181 Ry :3S 002: 3S -13.102550504 Ry :3PP002: 3P* -9.191527780 Ry :3P 002: 3P -8.822491493 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.423 0.000 0.000 97.423 :1S 003: 1S -289.310664633 Ry :2S 003: 2S -29.514714134 Ry :2PP003: 2P* -23.843358973 Ry :2P 003: 2P -23.572323385 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777282439 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.975588 0.000000 14883.109300 14889.084888 :RTO002: 2 39.000985 0.000000 34991.544770 35030.545755 :RTO003: 3 61.133175 0.000000 6037.071475 6098.204650 :RTO004: 4 23.386714 0.000000 439.213013 462.599727 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8218177 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0606897 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7872140 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8926997 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466586 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8274763 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0586061 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879888 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929165 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467504 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014595 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007069 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001669 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000752 :DIS : CHARGE DISTANCE ( 0.0014595 for atom 1 spin 1) 0.0006021 :BIG check (qbig,qrms,qtot) 0.486D-03 0.577D-03 0.602D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95674 DISTAN 0.0002846 :CHARG: CLM CHARGE TOTAL 4.31734 DISTAN 0.0004644 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.392D+01 :INFO : Number of Memory Steps 8 Skipping 402 :INFO : Reduction 1.0197 Expected 0.0401 Next 0.0262 All 1.0206 :INFO : Bounds 0.495D-01 0.200D+00 0.382D+01 0.495D-01 :DIRM : MEMORY 8/8 RESCALE 3.921 RED 1.020 PRED 0.040 NEXT 0.026 :INFO : DMIXM and Projections 0.495D-01 0.262D-01 :DIRP : |BROYD|= 0.143D-03 |PRATT|= 0.204D-03 ANGLE= 118.7 DEGREES :DIRB : |BROYD|= 0.436D-03 |PRATT|= 0.985D-03 ANGLE= 129.1 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8274957 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0585934 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879976 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929133 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467478 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.914359 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.596 0.000 0.000 175.596 partial forces :FOR003: 3.ATOM 3.108 0.000 0.000 -3.108 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.596 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.108 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.596000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.108000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE886:886. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39239E+00 :EFG001: EFG = 0.92607 *10**21 V / m**2 V20 TOT/SRF= 0.80200 -0.02344 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.46304 0.00000 0.00000 -0.46304 0.00000 0.00000 0.00000 -0.46304 0.00000 0.00000 -0.46304 0.00000 0.00000 0.00000 0.92607 0.00000 0.00000 0.92607 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17755E+00 :EFG002: EFG = -4.40311 *10**21 V / m**2 V20 TOT/SRF= -3.81321 -0.01397 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20156 0.00000 0.00000 2.20156 0.00000 0.00000 0.00000 2.20156 0.00000 0.00000 2.20156 0.00000 0.00000 0.00000 -4.40311 0.00000 0.00000 -4.40311 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10540E+00 :EFG003: EFG = -0.04078 *10**21 V / m**2 V20 TOT/SRF= -0.03532 -0.01070 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02039 0.00000 0.00000 0.02039 0.00000 0.00000 0.00000 0.02039 0.00000 0.00000 0.02039 0.00000 0.00000 0.00000 -0.04078 0.00000 0.00000 -0.04078 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51441E+00 :EFG004: EFG = 1.30535 *10**21 V / m**2 V20 TOT/SRF= 1.13047 -0.01522 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65268 0.00000 0.00000 -0.65268 0.00000 0.00000 0.00000 -0.65268 0.00000 0.00000 -0.65268 0.00000 0.00000 0.00000 1.30535 0.00000 0.00000 1.30535 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 795.365 0.000 0.000 795.365 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.503 0.000 0.000 -100.503 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4158247E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4158247E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3890334E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3890334E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312402E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312402E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105097E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105097E-01 :DEN : DENSITY INTEGRALS = -7306.534147 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51858 0.20504 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28728 -0.51858 -0.76871 v5,v5c,v5x -0.51979 0.20504 -0.72483 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14891 0.74859 -0.59967 v5,v5c,v5x 0.14891 0.74859 -0.59967 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4908696 -3.4908696 -3.4844780 -3.4844780 -3.4812937 :EIG00006: -3.4798808 -2.5413378 -2.5385926 -2.1099265 -2.1097628 :EIG00011: -2.1089622 -2.1089617 -2.1086019 -2.1086019 -2.1085236 :EIG00016: -2.1085236 -2.1071361 -2.1071223 -1.3819476 -1.3255615 :EIG00021: -1.1457082 -1.1457082 -1.1417135 -1.1413968 -1.1413968 :EIG00026: -1.1166350 -0.4273367 -0.3423712 -0.0393041 -0.0393041 :EIG00031: -0.0337709 0.0033109 0.0698822 0.0698822 0.1104075 :EIG00036: 0.1567905 0.1957591 0.1957591 0.2383411 0.2828152 :EIG00041: 0.2828152 0.3503761 0.3762967 0.3986261 0.4223755 :EIG00046: 0.4223755 0.4446651 0.4999273 0.6153723 0.6153723 :EIG00051: 0.6699248 0.6776797 0.7193274 0.7198558 0.7794210 :EIG00056: 0.7976661 0.8168492 0.8668847 0.8668847 0.8748837 :EIG00061: 0.8779192 0.8779192 0.9236213 0.9292507 1.0158917 :EIG00066: 1.0246223 1.0246223 1.1679418 1.2417490 1.2549848 :EIG00071: 1.2549848 1.2789732 1.4460724 1.4484147 1.4513178 :EIG00076: 1.4513178 1.4624779 1.4624779 1.5029368 1.5633266 :EIG00081: 1.6046047 1.6795265 1.7254636 1.7284440 1.7284440 :EIG00086: 1.7946039 1.8118024 1.8118024 1.8269436 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181106 0.227140 2.00000000 :BAN00039: 39 0.206387 0.284344 2.00000000 :BAN00040: 40 0.227579 0.285104 2.00000000 :BAN00041: 41 0.262439 0.317006 2.00000000 :BAN00042: 42 0.284533 0.352936 2.00000000 :BAN00043: 43 0.288464 0.387948 2.00000000 :BAN00044: 44 0.290990 0.398633 2.00000000 :BAN00045: 45 0.347644 0.422860 1.91134127 :BAN00046: 46 0.347644 0.422860 1.87352527 :BAN00047: 47 0.377568 0.508975 0.11832375 :BAN00048: 48 0.377767 0.523318 0.09682134 :BAN00049: 49 0.469324 0.615372 0.00000000 :BAN00050: 50 0.469324 0.615372 0.00000000 :BAN00051: 51 0.658997 0.741118 0.00000000 :BAN00052: 52 0.676016 0.760211 0.00000000 :BAN00053: 53 0.716555 0.785655 0.00000000 Energy to separate low and high energystates: -0.11217 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89908 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49451 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.061673 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4420 6.1910 0.0280 2.1278 4.3142 0.0000 1.3092 1.2599 1.1954 2.4266 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4461 0.0732 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1667 0.3789 0.1994 6.1179 0.3306 0.0219 0.2468 :VZZ001: EFG INSIDE SPHERE 1 = 1.157610 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788054 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1708 1.590810.0137 0.0104 0.5470 1.0439 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0839 -0.3476 0.0107 -0.5224 9.9573 -2.1086 0.0003 -2.3618 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1770 1.5801 0.2035 0.0565 0.3124 0.0101 0.3286 :VZZ002: EFG INSIDE SPHERE 2 = -4.378141 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892697 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1836 0.0098 1.9025 3.8054 0.0000 0.0234 0.0320 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5350 5.6114 -1.1424 0.0056 -0.9328 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0961 0.0965 0.0799 0.1780 0.1355 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.031315 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346658 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3601 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1422 5.3196 0.0074 0.0096 0.1436 0.0019 0.1040 :VZZ004: EFG INSIDE SPHERE 4 = 1.325922 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.917967222 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3397729447 = 26.181120604 sum_i Sigma_oo(i)*n(i)/2= 81.964517604 *n/2= 81.9971049149 :EORB -0.68461523223 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385087530 Ry :2S 001: 2S -59.310475987 Ry :2PP001: 2P* -51.012581037 Ry :2P 001: 2P -50.095167243 Ry :3S 001: 3S -5.978871572 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 619.840 0.000 0.000 -619.840 :1S 002: 1S -860.211957773 Ry :2S 002: 2S -108.345131721 Ry :2PP002: 2P* -96.701580538 Ry :2P 002: 2P -94.014309872 Ry :3S 002: 3S -13.102546722 Ry :3PP002: 3P* -9.191523950 Ry :3P 002: 3P -8.822487728 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.411 0.000 0.000 97.411 :1S 003: 1S -289.310681193 Ry :2S 003: 2S -29.514724133 Ry :2PP003: 2P* -23.843369722 Ry :2P 003: 2P -23.572334086 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777280590 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.975655 0.000000 14883.110449 14889.086105 :RTO002: 2 39.000957 0.000000 34991.544456 35030.545413 :RTO003: 3 61.133222 0.000000 6037.071710 6098.204931 :RTO004: 4 23.386719 0.000000 439.213009 462.599728 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8217639 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0607389 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7871948 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8926972 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466580 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8274957 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0585934 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879976 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929133 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467478 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015026 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007349 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001682 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000721 :DIS : CHARGE DISTANCE ( 0.0015026 for atom 1 spin 1) 0.0006195 :BIG check (qbig,qrms,qtot) 0.501D-03 0.595D-03 0.619D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95674 DISTAN 0.0002936 :CHARG: CLM CHARGE TOTAL 4.31734 DISTAN 0.0004790 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.391D+01 :INFO : Number of Memory Steps 8 Skipping 403 :INFO : Reduction 1.0316 Expected 0.0262 Next 0.0227 All 1.0314 :INFO : Bounds 0.480D-01 0.200D+00 0.441D+01 0.480D-01 :DIRM : MEMORY 8/8 RESCALE 3.911 RED 1.032 PRED 0.026 NEXT 0.023 :INFO : DMIXM and Projections 0.480D-01 0.227D-01 :DIRP : |BROYD|= 0.926D-04 |PRATT|= 0.203D-03 ANGLE= 124.6 DEGREES :DIRB : |BROYD|= 0.320D-03 |PRATT|= 0.985D-03 ANGLE= 132.1 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8275091 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0585846 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7880025 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929118 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467466 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.914371 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.525 0.000 0.000 175.525 partial forces :FOR003: 3.ATOM 3.092 0.000 0.000 -3.092 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.525 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.092 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.525000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.092000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE887:887. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39238E+00 :EFG001: EFG = 0.92350 *10**21 V / m**2 V20 TOT/SRF= 0.79977 -0.02346 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.46175 0.00000 0.00000 -0.46175 0.00000 0.00000 0.00000 -0.46175 0.00000 0.00000 -0.46175 0.00000 0.00000 0.00000 0.92350 0.00000 0.00000 0.92350 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17755E+00 :EFG002: EFG = -4.40263 *10**21 V / m**2 V20 TOT/SRF= -3.81279 -0.01396 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20132 0.00000 0.00000 2.20132 0.00000 0.00000 0.00000 2.20132 0.00000 0.00000 2.20132 0.00000 0.00000 0.00000 -4.40263 0.00000 0.00000 -4.40263 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10540E+00 :EFG003: EFG = -0.04100 *10**21 V / m**2 V20 TOT/SRF= -0.03550 -0.01069 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02050 0.00000 0.00000 0.02050 0.00000 0.00000 0.00000 0.02050 0.00000 0.00000 0.02050 0.00000 0.00000 0.00000 -0.04100 0.00000 0.00000 -0.04100 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51442E+00 :EFG004: EFG = 1.30550 *10**21 V / m**2 V20 TOT/SRF= 1.13059 -0.01522 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65275 0.00000 0.00000 -0.65275 0.00000 0.00000 0.00000 -0.65275 0.00000 0.00000 -0.65275 0.00000 0.00000 0.00000 1.30550 0.00000 0.00000 1.30550 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 795.261 0.000 0.000 795.261 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.504 0.000 0.000 -100.504 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4158067E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4158067E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3890064E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3890064E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312431E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312431E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105115E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105115E-01 :DEN : DENSITY INTEGRALS = -7306.533982 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51859 0.20504 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28730 -0.51859 -0.76871 v5,v5c,v5x -0.51979 0.20504 -0.72483 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14891 0.74859 -0.59967 v5,v5c,v5x 0.14891 0.74859 -0.59967 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4908797 -3.4908797 -3.4844881 -3.4844881 -3.4812924 :EIG00006: -3.4798795 -2.5413364 -2.5385912 -2.1099257 -2.1097620 :EIG00011: -2.1089615 -2.1089610 -2.1086017 -2.1086017 -2.1085233 :EIG00016: -2.1085233 -2.1071359 -2.1071221 -1.3819441 -1.3255578 :EIG00021: -1.1457062 -1.1457062 -1.1417124 -1.1413948 -1.1413948 :EIG00026: -1.1166338 -0.4273397 -0.3423722 -0.0393006 -0.0393006 :EIG00031: -0.0337679 0.0033148 0.0698858 0.0698858 0.1104042 :EIG00036: 0.1567829 0.1957559 0.1957559 0.2383295 0.2828121 :EIG00041: 0.2828121 0.3503752 0.3762964 0.3986141 0.4223718 :EIG00046: 0.4223718 0.4446537 0.4999263 0.6153721 0.6153721 :EIG00051: 0.6699239 0.6776818 0.7193226 0.7198584 0.7794240 :EIG00056: 0.7976676 0.8168522 0.8668850 0.8668850 0.8748848 :EIG00061: 0.8779207 0.8779207 0.9236229 0.9292489 1.0158931 :EIG00066: 1.0246205 1.0246205 1.1679399 1.2417475 1.2549844 :EIG00071: 1.2549844 1.2789756 1.4460701 1.4484137 1.4513153 :EIG00076: 1.4513153 1.4624791 1.4624791 1.5029369 1.5633247 :EIG00081: 1.6046045 1.6795280 1.7254610 1.7284439 1.7284439 :EIG00086: 1.7946066 1.8118015 1.8118015 1.8269430 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181102 0.227138 2.00000000 :BAN00039: 39 0.206384 0.284341 2.00000000 :BAN00040: 40 0.227574 0.285102 2.00000000 :BAN00041: 41 0.262434 0.316998 2.00000000 :BAN00042: 42 0.284525 0.352934 2.00000000 :BAN00043: 43 0.288459 0.387948 2.00000000 :BAN00044: 44 0.290986 0.398621 2.00000000 :BAN00045: 45 0.347641 0.422857 1.91133201 :BAN00046: 46 0.347641 0.422857 1.87353079 :BAN00047: 47 0.377564 0.508973 0.11831414 :BAN00048: 48 0.377763 0.523315 0.09682305 :BAN00049: 49 0.469318 0.615372 0.00000000 :BAN00050: 50 0.469318 0.615372 0.00000000 :BAN00051: 51 0.659000 0.741118 0.00000000 :BAN00052: 52 0.676018 0.760212 0.00000000 :BAN00053: 53 0.716553 0.785656 0.00000000 Energy to separate low and high energystates: -0.11216 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89908 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49450 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.061714 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4420 6.1911 0.0280 2.1278 4.3142 0.0000 1.3092 1.2599 1.1954 2.4266 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4461 0.0732 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1667 0.3789 0.1994 6.1179 0.3306 0.0219 0.2468 :VZZ001: EFG INSIDE SPHERE 1 = 1.160958 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788041 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1708 1.590810.0137 0.0104 0.5470 1.0439 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0839 -0.3476 0.0107 -0.5224 9.9573 -2.1086 0.0003 -2.3618 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1770 1.5801 0.2035 0.0565 0.3124 0.0101 0.3286 :VZZ002: EFG INSIDE SPHERE 2 = -4.378096 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892694 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1836 0.0098 1.9025 3.8054 0.0000 0.0234 0.0320 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5350 5.6114 -1.1424 0.0056 -0.9328 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0961 0.0965 0.0799 0.1780 0.1355 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.031293 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346656 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3601 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1521 0.0117 -1.2817 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1422 5.3196 0.0074 0.0096 0.1436 0.0019 0.1040 :VZZ004: EFG INSIDE SPHERE 4 = 1.325952 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.918075363 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3397729447 = 26.181120604 sum_i Sigma_oo(i)*n(i)/2= 81.964517604 *n/2= 81.9971049149 :EORB -0.68461523223 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385095371 Ry :2S 001: 2S -59.310478827 Ry :2PP001: 2P* -51.012584316 Ry :2P 001: 2P -50.095170483 Ry :3S 001: 3S -5.978877623 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 619.763 0.000 0.000 -619.763 :1S 002: 1S -860.211950338 Ry :2S 002: 2S -108.345127699 Ry :2PP002: 2P* -96.701575975 Ry :2P 002: 2P -94.014305381 Ry :3S 002: 3S -13.102546298 Ry :3PP002: 3P* -9.191523487 Ry :3P 002: 3P -8.822487294 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.414 0.000 0.000 97.414 :1S 003: 1S -289.310688028 Ry :2S 003: 2S -29.514727590 Ry :2PP003: 2P* -23.843373564 Ry :2P 003: 2P -23.572337903 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777275752 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.975712 0.000000 14883.111127 14889.086838 :RTO002: 2 39.000962 0.000000 34991.544387 35030.545350 :RTO003: 3 61.133240 0.000000 6037.071831 6098.205071 :RTO004: 4 23.386717 0.000000 439.213005 462.599722 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8217187 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0607804 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7871812 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8926939 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466559 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8275091 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0585846 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7880025 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929118 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467466 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015379 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007540 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001712 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000723 :DIS : CHARGE DISTANCE ( 0.0015379 for atom 1 spin 1) 0.0006338 :BIG check (qbig,qrms,qtot) 0.513D-03 0.609D-03 0.634D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95673 DISTAN 0.0003005 :CHARG: CLM CHARGE TOTAL 4.31734 DISTAN 0.0004905 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.390D+01 :INFO : Number of Memory Steps 8 Skipping 404 :INFO : Reduction 1.0238 Expected 0.0227 Next 0.0188 All 1.0240 :INFO : Bounds 0.469D-01 0.200D+00 0.533D+01 0.469D-01 :DIRM : MEMORY 8/8 RESCALE 3.902 RED 1.024 PRED 0.023 NEXT 0.019 :INFO : DMIXM and Projections 0.469D-01 0.188D-01 :DIRP : |BROYD|= 0.110D-03 |PRATT|= 0.203D-03 ANGLE= 47.9 DEGREES :DIRB : |BROYD|= 0.482D-03 |PRATT|= 0.985D-03 ANGLE= 45.8 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8274947 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0585956 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879999 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929108 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467464 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.914381 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.498 0.000 0.000 175.498 partial forces :FOR003: 3.ATOM 3.090 0.000 0.000 -3.090 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.498 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.090 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.498000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.090000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE888:888. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39240E+00 :EFG001: EFG = 0.92749 *10**21 V / m**2 V20 TOT/SRF= 0.80323 -0.02342 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.46374 0.00000 0.00000 -0.46374 0.00000 0.00000 0.00000 -0.46374 0.00000 0.00000 -0.46374 0.00000 0.00000 0.00000 0.92749 0.00000 0.00000 0.92749 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17756E+00 :EFG002: EFG = -4.40243 *10**21 V / m**2 V20 TOT/SRF= -3.81262 -0.01397 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20122 0.00000 0.00000 2.20122 0.00000 0.00000 0.00000 2.20122 0.00000 0.00000 2.20122 0.00000 0.00000 0.00000 -4.40243 0.00000 0.00000 -4.40243 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10539E+00 :EFG003: EFG = -0.04091 *10**21 V / m**2 V20 TOT/SRF= -0.03543 -0.01070 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02045 0.00000 0.00000 0.02045 0.00000 0.00000 0.00000 0.02045 0.00000 0.00000 0.02045 0.00000 0.00000 0.00000 -0.04091 0.00000 0.00000 -0.04091 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51441E+00 :EFG004: EFG = 1.30534 *10**21 V / m**2 V20 TOT/SRF= 1.13046 -0.01522 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65267 0.00000 0.00000 -0.65267 0.00000 0.00000 0.00000 -0.65267 0.00000 0.00000 -0.65267 0.00000 0.00000 0.00000 1.30534 0.00000 0.00000 1.30534 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 795.127 0.000 0.000 795.127 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.439 0.000 0.000 -100.439 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4158280E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4158280E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3890417E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3890417E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312441E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312441E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105100E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105100E-01 :DEN : DENSITY INTEGRALS = -7306.534340 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51856 0.20503 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28727 -0.51856 -0.76871 v5,v5c,v5x -0.51980 0.20503 -0.72483 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14892 0.74859 -0.59967 v5,v5c,v5x 0.14892 0.74859 -0.59967 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4908612 -3.4908612 -3.4844696 -3.4844696 -3.4812893 :EIG00006: -3.4798764 -2.5413450 -2.5385998 -2.1099198 -2.1097560 :EIG00011: -2.1089554 -2.1089550 -2.1085954 -2.1085954 -2.1085171 :EIG00016: -2.1085171 -2.1071297 -2.1071159 -1.3819563 -1.3255707 :EIG00021: -1.1457152 -1.1457152 -1.1417201 -1.1414038 -1.1414038 :EIG00026: -1.1166420 -0.4273308 -0.3423671 -0.0393128 -0.0393128 :EIG00031: -0.0337778 0.0033024 0.0698732 0.0698732 0.1104115 :EIG00036: 0.1567970 0.1957653 0.1957653 0.2383504 0.2828212 :EIG00041: 0.2828212 0.3503811 0.3763000 0.3986356 0.4223815 :EIG00046: 0.4223815 0.4446740 0.4999280 0.6153753 0.6153753 :EIG00051: 0.6699262 0.6776770 0.7193317 0.7198532 0.7794151 :EIG00056: 0.7976616 0.8168435 0.8668816 0.8668816 0.8748805 :EIG00061: 0.8779152 0.8779152 0.9236189 0.9292532 1.0158907 :EIG00066: 1.0246237 1.0246237 1.1679424 1.2417506 1.2549855 :EIG00071: 1.2549855 1.2789694 1.4460769 1.4484185 1.4513207 :EIG00076: 1.4513207 1.4624764 1.4624764 1.5029356 1.5633290 :EIG00081: 1.6046038 1.6795243 1.7254645 1.7284445 1.7284445 :EIG00086: 1.7945975 1.8118035 1.8118035 1.8269449 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181111 0.227145 2.00000000 :BAN00039: 39 0.206393 0.284349 2.00000000 :BAN00040: 40 0.227586 0.285107 2.00000000 :BAN00041: 41 0.262445 0.317015 2.00000000 :BAN00042: 42 0.284540 0.352942 2.00000000 :BAN00043: 43 0.288470 0.387951 2.00000000 :BAN00044: 44 0.290995 0.398643 2.00000000 :BAN00045: 45 0.347650 0.422866 1.91134068 :BAN00046: 46 0.347650 0.422866 1.87351475 :BAN00047: 47 0.377575 0.508979 0.11832422 :BAN00048: 48 0.377774 0.523322 0.09682035 :BAN00049: 49 0.469331 0.615375 0.00000000 :BAN00050: 50 0.469331 0.615375 0.00000000 :BAN00051: 51 0.658994 0.741117 0.00000000 :BAN00052: 52 0.676013 0.760209 0.00000000 :BAN00053: 53 0.716558 0.785653 0.00000000 Energy to separate low and high energystates: -0.11218 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89909 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49452 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.061635 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4420 6.1910 0.0280 2.1278 4.3142 0.0000 1.3092 1.2598 1.1953 2.4266 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4461 0.0732 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1667 0.3789 0.1995 6.1178 0.3306 0.0219 0.2468 :VZZ001: EFG INSIDE SPHERE 1 = 1.156559 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788059 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1708 1.590810.0137 0.0104 0.5470 1.0439 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0839 -0.3476 0.0107 -0.5224 9.9573 -2.1086 0.0003 -2.3618 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1770 1.5801 0.2035 0.0565 0.3124 0.0101 0.3286 :VZZ002: EFG INSIDE SPHERE 2 = -4.378406 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892704 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1836 0.0098 1.9025 3.8054 0.0000 0.0234 0.0320 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1424 0.0056 -0.9328 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0961 0.0965 0.0799 0.1780 0.1355 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.031364 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346664 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3601 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1422 5.3196 0.0074 0.0096 0.1436 0.0019 0.1040 :VZZ004: EFG INSIDE SPHERE 4 = 1.325832 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.917835040 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3397729447 = 26.181120604 sum_i Sigma_oo(i)*n(i)/2= 81.964517604 *n/2= 81.9971049149 :EORB -0.68461523223 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385086761 Ry :2S 001: 2S -59.310473338 Ry :2PP001: 2P* -51.012578666 Ry :2P 001: 2P -50.095164847 Ry :3S 001: 3S -5.978864714 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 619.690 0.000 0.000 -619.690 :1S 002: 1S -860.211945763 Ry :2S 002: 2S -108.345121686 Ry :2PP002: 2P* -96.701570176 Ry :2P 002: 2P -94.014299553 Ry :3S 002: 3S -13.102539972 Ry :3PP002: 3P* -9.191517213 Ry :3P 002: 3P -8.822481043 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.374 0.000 0.000 97.374 :1S 003: 1S -289.310697537 Ry :2S 003: 2S -29.514736567 Ry :2PP003: 2P* -23.843382602 Ry :2P 003: 2P -23.572346937 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777293374 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.975612 0.000000 14883.110809 14889.086422 :RTO002: 2 39.000883 0.000000 34991.543962 35030.544845 :RTO003: 3 61.133273 0.000000 6037.071842 6098.205115 :RTO004: 4 23.386739 0.000000 439.213014 462.599753 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8218039 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0607012 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7871997 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8927037 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466643 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8274947 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0585956 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879999 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929108 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467464 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014747 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007309 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001628 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000647 :DIS : CHARGE DISTANCE ( 0.0014747 for atom 1 spin 1) 0.0006083 :BIG check (qbig,qrms,qtot) 0.492D-03 0.585D-03 0.608D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95679 DISTAN 0.0002904 :CHARG: CLM CHARGE TOTAL 4.31734 DISTAN 0.0004715 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.389D+01 :INFO : Number of Memory Steps 8 Skipping 405 :INFO : Reduction 0.9638 Expected 0.0188 Next 0.0191 All 0.9615 :INFO : Bounds 0.488D-01 0.200D+00 0.523D+01 0.488D-01 :DIRM : MEMORY 8/8 RESCALE 3.892 RED 0.964 PRED 0.019 NEXT 0.019 :INFO : DMIXM and Projections 0.488D-01 0.191D-01 :DIRP : |BROYD|= 0.826D-04 |PRATT|= 0.203D-03 ANGLE= 41.6 DEGREES :DIRB : |BROYD|= 0.381D-03 |PRATT|= 0.985D-03 ANGLE= 44.1 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8274855 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0586043 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879965 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929099 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467466 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.914363 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.437 0.000 0.000 175.437 partial forces :FOR003: 3.ATOM 3.065 0.000 0.000 -3.065 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.437 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.065 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.437000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.065000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE889:889. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39241E+00 :EFG001: EFG = 0.93048 *10**21 V / m**2 V20 TOT/SRF= 0.80582 -0.02340 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.46524 0.00000 0.00000 -0.46524 0.00000 0.00000 0.00000 -0.46524 0.00000 0.00000 -0.46524 0.00000 0.00000 0.00000 0.93048 0.00000 0.00000 0.93048 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17756E+00 :EFG002: EFG = -4.40216 *10**21 V / m**2 V20 TOT/SRF= -3.81238 -0.01398 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20108 0.00000 0.00000 2.20108 0.00000 0.00000 0.00000 2.20108 0.00000 0.00000 2.20108 0.00000 0.00000 0.00000 -4.40216 0.00000 0.00000 -4.40216 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10539E+00 :EFG003: EFG = -0.04090 *10**21 V / m**2 V20 TOT/SRF= -0.03542 -0.01071 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02045 0.00000 0.00000 0.02045 0.00000 0.00000 0.00000 0.02045 0.00000 0.00000 0.02045 0.00000 0.00000 0.00000 -0.04090 0.00000 0.00000 -0.04090 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51440E+00 :EFG004: EFG = 1.30524 *10**21 V / m**2 V20 TOT/SRF= 1.13037 -0.01522 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65262 0.00000 0.00000 -0.65262 0.00000 0.00000 0.00000 -0.65262 0.00000 0.00000 -0.65262 0.00000 0.00000 0.00000 1.30524 0.00000 0.00000 1.30524 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 794.994 0.000 0.000 794.994 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.401 0.000 0.000 -100.401 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4158499E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4158499E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3890711E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3890711E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312451E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312451E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105089E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105089E-01 :DEN : DENSITY INTEGRALS = -7306.534503 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51854 0.20502 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28725 -0.51854 -0.76871 v5,v5c,v5x -0.51981 0.20502 -0.72484 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14892 0.74859 -0.59967 v5,v5c,v5x 0.14892 0.74859 -0.59967 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4908471 -3.4908471 -3.4844556 -3.4844556 -3.4812869 :EIG00006: -3.4798739 -2.5413516 -2.5386064 -2.1099169 -2.1097532 :EIG00011: -2.1089526 -2.1089521 -2.1085925 -2.1085925 -2.1085142 :EIG00016: -2.1085142 -2.1071267 -2.1071129 -1.3819647 -1.3255794 :EIG00021: -1.1457220 -1.1457220 -1.1417259 -1.1414106 -1.1414106 :EIG00026: -1.1166481 -0.4273247 -0.3423640 -0.0393212 -0.0393212 :EIG00031: -0.0337845 0.0032939 0.0698646 0.0698646 0.1104167 :EIG00036: 0.1568075 0.1957721 0.1957721 0.2383662 0.2828278 :EIG00041: 0.2828278 0.3503856 0.3763026 0.3986518 0.4223887 :EIG00046: 0.4223887 0.4446895 0.4999291 0.6153773 0.6153773 :EIG00051: 0.6699277 0.6776734 0.7193385 0.7198493 0.7794085 :EIG00056: 0.7976570 0.8168370 0.8668791 0.8668791 0.8748771 :EIG00061: 0.8779110 0.8779110 0.9236160 0.9292564 1.0158888 :EIG00066: 1.0246259 1.0246259 1.1679443 1.2417525 1.2549861 :EIG00071: 1.2549861 1.2789648 1.4460818 1.4484218 1.4513246 :EIG00076: 1.4513246 1.4624744 1.4624744 1.5029345 1.5633322 :EIG00081: 1.6046033 1.6795215 1.7254668 1.7284448 1.7284448 :EIG00086: 1.7945910 1.8118048 1.8118048 1.8269460 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181118 0.227149 2.00000000 :BAN00039: 39 0.206399 0.284355 2.00000000 :BAN00040: 40 0.227595 0.285111 2.00000000 :BAN00041: 41 0.262453 0.317027 2.00000000 :BAN00042: 42 0.284552 0.352947 2.00000000 :BAN00043: 43 0.288478 0.387953 2.00000000 :BAN00044: 44 0.291001 0.398659 2.00000000 :BAN00045: 45 0.347658 0.422874 1.91134735 :BAN00046: 46 0.347658 0.422874 1.87350244 :BAN00047: 47 0.377583 0.508983 0.11833168 :BAN00048: 48 0.377782 0.523328 0.09681853 :BAN00049: 49 0.469340 0.615377 0.00000000 :BAN00050: 50 0.469340 0.615377 0.00000000 :BAN00051: 51 0.658989 0.741117 0.00000000 :BAN00052: 52 0.676009 0.760207 0.00000000 :BAN00053: 53 0.716561 0.785652 0.00000000 Energy to separate low and high energystates: -0.11218 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89910 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49453 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.061572 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4420 6.1909 0.0280 2.1278 4.3142 0.0000 1.3092 1.2598 1.1953 2.4266 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4461 0.0732 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1667 0.3789 0.1995 6.1178 0.3306 0.0219 0.2469 :VZZ001: EFG INSIDE SPHERE 1 = 1.153257 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788076 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1708 1.590910.0137 0.0104 0.5470 1.0439 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0839 -0.3476 0.0107 -0.5225 9.9573 -2.1086 0.0003 -2.3618 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1770 1.5801 0.2035 0.0565 0.3124 0.0101 0.3286 :VZZ002: EFG INSIDE SPHERE 2 = -4.378656 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892711 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1836 0.0098 1.9025 3.8054 0.0000 0.0234 0.0320 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1424 0.0056 -0.9328 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0961 0.0965 0.0799 0.1781 0.1355 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.031421 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346670 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3601 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1422 5.3196 0.0074 0.0096 0.1436 0.0019 0.1040 :VZZ004: EFG INSIDE SPHERE 4 = 1.325750 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.917679923 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3397729447 = 26.181120604 sum_i Sigma_oo(i)*n(i)/2= 81.964517604 *n/2= 81.9971049149 :EORB -0.68461523223 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385081581 Ry :2S 001: 2S -59.310469240 Ry :2PP001: 2P* -51.012574581 Ry :2P 001: 2P -50.095160759 Ry :3S 001: 3S -5.978854817 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 619.614 0.000 0.000 -619.614 :1S 002: 1S -860.211943576 Ry :2S 002: 2S -108.345118796 Ry :2PP002: 2P* -96.701567387 Ry :2P 002: 2P -94.014296751 Ry :3S 002: 3S -13.102537014 Ry :3PP002: 3P* -9.191514279 Ry :3P 002: 3P -8.822478120 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.351 0.000 0.000 97.351 :1S 003: 1S -289.310706135 Ry :2S 003: 2S -29.514744195 Ry :2PP003: 2P* -23.843390340 Ry :2P 003: 2P -23.572354669 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777305026 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.975536 0.000000 14883.110677 14889.086213 :RTO002: 2 39.000847 0.000000 34991.543667 35030.544514 :RTO003: 3 61.133303 0.000000 6037.071865 6098.205168 :RTO004: 4 23.386753 0.000000 439.213019 462.599772 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8218712 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0606380 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7872162 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8927113 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466698 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8274855 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0586043 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879965 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929099 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467466 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014243 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007106 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001565 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000600 :DIS : CHARGE DISTANCE ( 0.0014243 for atom 1 spin 1) 0.0005879 :BIG check (qbig,qrms,qtot) 0.475D-03 0.566D-03 0.588D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95683 DISTAN 0.0002821 :CHARG: CLM CHARGE TOTAL 4.31734 DISTAN 0.0004563 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.388D+01 :INFO : Number of Memory Steps 8 Skipping 406 :INFO : Reduction 0.9696 Expected 0.0191 Next 0.0189 All 0.9678 :INFO : Bounds 0.504D-01 0.200D+00 0.529D+01 0.504D-01 :DIRM : MEMORY 8/8 RESCALE 3.882 RED 0.970 PRED 0.019 NEXT 0.019 :INFO : DMIXM and Projections 0.504D-01 0.189D-01 :DIRP : |BROYD|= 0.131D-03 |PRATT|= 0.203D-03 ANGLE= 30.0 DEGREES :DIRB : |BROYD|= 0.606D-03 |PRATT|= 0.985D-03 ANGLE= 41.5 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8274766 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0586183 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879859 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929089 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467486 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.914348 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.380 0.000 0.000 175.380 partial forces :FOR003: 3.ATOM 3.050 0.000 0.000 -3.050 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.380 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.050 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.380000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.050000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE890:890. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39243E+00 :EFG001: EFG = 0.93476 *10**21 V / m**2 V20 TOT/SRF= 0.80952 -0.02336 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.46738 0.00000 0.00000 -0.46738 0.00000 0.00000 0.00000 -0.46738 0.00000 0.00000 -0.46738 0.00000 0.00000 0.00000 0.93476 0.00000 0.00000 0.93476 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17756E+00 :EFG002: EFG = -4.40160 *10**21 V / m**2 V20 TOT/SRF= -3.81190 -0.01399 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20080 0.00000 0.00000 2.20080 0.00000 0.00000 0.00000 2.20080 0.00000 0.00000 2.20080 0.00000 0.00000 0.00000 -4.40160 0.00000 0.00000 -4.40160 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10538E+00 :EFG003: EFG = -0.04104 *10**21 V / m**2 V20 TOT/SRF= -0.03555 -0.01072 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02052 0.00000 0.00000 0.02052 0.00000 0.00000 0.00000 0.02052 0.00000 0.00000 0.02052 0.00000 0.00000 0.00000 -0.04104 0.00000 0.00000 -0.04104 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51439E+00 :EFG004: EFG = 1.30512 *10**21 V / m**2 V20 TOT/SRF= 1.13027 -0.01522 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65256 0.00000 0.00000 -0.65256 0.00000 0.00000 0.00000 -0.65256 0.00000 0.00000 -0.65256 0.00000 0.00000 0.00000 1.30512 0.00000 0.00000 1.30512 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 794.779 0.000 0.000 794.779 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.401 0.000 0.000 -100.401 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4159005E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4159005E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3891233E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3891233E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312455E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312455E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105072E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105072E-01 :DEN : DENSITY INTEGRALS = -7306.534321 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51851 0.20502 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28722 -0.51851 -0.76871 v5,v5c,v5x -0.51982 0.20502 -0.72484 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14892 0.74859 -0.59967 v5,v5c,v5x 0.14892 0.74859 -0.59967 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4908285 -3.4908285 -3.4844369 -3.4844369 -3.4812855 :EIG00006: -3.4798726 -2.5413592 -2.5386139 -2.1099202 -2.1097565 :EIG00011: -2.1089558 -2.1089553 -2.1085956 -2.1085956 -2.1085173 :EIG00016: -2.1085173 -2.1071299 -2.1071161 -1.3819719 -1.3255867 :EIG00021: -1.1457298 -1.1457298 -1.1417325 -1.1414185 -1.1414185 :EIG00026: -1.1166548 -0.4273191 -0.3423627 -0.0393285 -0.0393285 :EIG00031: -0.0337903 0.0032864 0.0698573 0.0698573 0.1104219 :EIG00036: 0.1568210 0.1957796 0.1957796 0.2383868 0.2828345 :EIG00041: 0.2828345 0.3503900 0.3763046 0.3986736 0.4223969 :EIG00046: 0.4223969 0.4447099 0.4999299 0.6153783 0.6153783 :EIG00051: 0.6699288 0.6776687 0.7193469 0.7198442 0.7794008 :EIG00056: 0.7976517 0.8168293 0.8668764 0.8668764 0.8748725 :EIG00061: 0.8779060 0.8779060 0.9236130 0.9292598 1.0158859 :EIG00066: 1.0246280 1.0246280 1.1679469 1.2417537 1.2549865 :EIG00071: 1.2549865 1.2789595 1.4460867 1.4484242 1.4513292 :EIG00076: 1.4513292 1.4624718 1.4624718 1.5029328 1.5633357 :EIG00081: 1.6046032 1.6795175 1.7254692 1.7284447 1.7284447 :EIG00086: 1.7945846 1.8118056 1.8118056 1.8269464 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181125 0.227154 2.00000000 :BAN00039: 39 0.206406 0.284362 2.00000000 :BAN00040: 40 0.227605 0.285114 2.00000000 :BAN00041: 41 0.262462 0.317044 2.00000000 :BAN00042: 42 0.284566 0.352953 2.00000000 :BAN00043: 43 0.288488 0.387955 2.00000000 :BAN00044: 44 0.291008 0.398681 2.00000000 :BAN00045: 45 0.347666 0.422882 1.91135770 :BAN00046: 46 0.347666 0.422882 1.87348541 :BAN00047: 47 0.377593 0.508987 0.11834176 :BAN00048: 48 0.377792 0.523333 0.09681512 :BAN00049: 49 0.469352 0.615378 0.00000000 :BAN00050: 50 0.469352 0.615378 0.00000000 :BAN00051: 51 0.658983 0.741116 0.00000000 :BAN00052: 52 0.676004 0.760205 0.00000000 :BAN00053: 53 0.716563 0.785649 0.00000000 Energy to separate low and high energystates: -0.11219 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89911 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49454 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.061482 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4420 6.1909 0.0280 2.1278 4.3142 0.0000 1.3092 1.2597 1.1953 2.4266 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4461 0.0732 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1667 0.3789 0.1995 6.1177 0.3306 0.0219 0.2469 :VZZ001: EFG INSIDE SPHERE 1 = 1.148297 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788106 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1708 1.590910.0137 0.0104 0.5470 1.0439 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0839 -0.3476 0.0107 -0.5225 9.9573 -2.1086 0.0003 -2.3618 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1770 1.5802 0.2035 0.0565 0.3124 0.0101 0.3286 :VZZ002: EFG INSIDE SPHERE 2 = -4.379022 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892721 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1836 0.0098 1.9025 3.8054 0.0000 0.0234 0.0320 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1424 0.0056 -0.9327 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0961 0.0965 0.0799 0.1781 0.1355 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.031501 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346673 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3601 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1422 5.3196 0.0074 0.0096 0.1436 0.0019 0.1040 :VZZ004: EFG INSIDE SPHERE 4 = 1.325685 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.917582854 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3397729447 = 26.181120604 sum_i Sigma_oo(i)*n(i)/2= 81.964517604 *n/2= 81.9971049149 :EORB -0.68461523223 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385079387 Ry :2S 001: 2S -59.310465631 Ry :2PP001: 2P* -51.012571309 Ry :2P 001: 2P -50.095157455 Ry :3S 001: 3S -5.978842357 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 619.485 0.000 0.000 -619.485 :1S 002: 1S -860.211948684 Ry :2S 002: 2S -108.345123114 Ry :2PP002: 2P* -96.701571823 Ry :2P 002: 2P -94.014301171 Ry :3S 002: 3S -13.102540396 Ry :3PP002: 3P* -9.191517643 Ry :3P 002: 3P -8.822481464 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.351 0.000 0.000 97.351 :1S 003: 1S -289.310716863 Ry :2S 003: 2S -29.514753458 Ry :2PP003: 2P* -23.843399769 Ry :2P 003: 2P -23.572364087 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777313605 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.975431 0.000000 14883.110678 14889.086109 :RTO002: 2 39.000887 0.000000 34991.543456 35030.544343 :RTO003: 3 61.133342 0.000000 6037.071897 6098.205239 :RTO004: 4 23.386759 0.000000 439.213022 462.599781 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8219626 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0605485 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7872468 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8927207 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466735 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8274766 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0586183 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879859 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929089 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467486 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013517 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006728 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001490 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000587 :DIS : CHARGE DISTANCE ( 0.0013517 for atom 1 spin 1) 0.0005580 :BIG check (qbig,qrms,qtot) 0.451D-03 0.537D-03 0.558D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95688 DISTAN 0.0002680 :CHARG: CLM CHARGE TOTAL 4.31734 DISTAN 0.0004327 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.387D+01 :INFO : Number of Memory Steps 8 Skipping 407 :INFO : Reduction 0.9492 Expected 0.0189 Next 0.0197 All 0.9484 :INFO : Bounds 0.531D-01 0.200D+00 0.506D+01 0.531D-01 :DIRM : MEMORY 8/8 RESCALE 3.871 RED 0.949 PRED 0.019 NEXT 0.020 :INFO : DMIXM and Projections 0.531D-01 0.197D-01 :DIRP : |BROYD|= 0.364D-03 |PRATT|= 0.203D-03 ANGLE= 29.3 DEGREES :DIRB : |BROYD|= 0.167D-02 |PRATT|= 0.985D-03 ANGLE= 41.2 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8274533 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0586573 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879559 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929063 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467539 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.914329 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.294 0.000 0.000 175.294 partial forces :FOR003: 3.ATOM 3.050 0.000 0.000 -3.050 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.294 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.050 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.294000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.050000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE891:891. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39247E+00 :EFG001: EFG = 0.94645 *10**21 V / m**2 V20 TOT/SRF= 0.81965 -0.02326 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.47322 0.00000 0.00000 -0.47322 0.00000 0.00000 0.00000 -0.47322 0.00000 0.00000 -0.47322 0.00000 0.00000 0.00000 0.94645 0.00000 0.00000 0.94645 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17756E+00 :EFG002: EFG = -4.40003 *10**21 V / m**2 V20 TOT/SRF= -3.81054 -0.01401 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20002 0.00000 0.00000 2.20002 0.00000 0.00000 0.00000 2.20002 0.00000 0.00000 2.20002 0.00000 0.00000 0.00000 -4.40003 0.00000 0.00000 -4.40003 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10536E+00 :EFG003: EFG = -0.04152 *10**21 V / m**2 V20 TOT/SRF= -0.03595 -0.01075 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02076 0.00000 0.00000 0.02076 0.00000 0.00000 0.00000 0.02076 0.00000 0.00000 0.02076 0.00000 0.00000 0.00000 -0.04152 0.00000 0.00000 -0.04152 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51437E+00 :EFG004: EFG = 1.30485 *10**21 V / m**2 V20 TOT/SRF= 1.13003 -0.01521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65242 0.00000 0.00000 -0.65242 0.00000 0.00000 0.00000 -0.65242 0.00000 0.00000 -0.65242 0.00000 0.00000 0.00000 1.30485 0.00000 0.00000 1.30485 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 794.169 0.000 0.000 794.169 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.410 0.000 0.000 -100.410 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4160453E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4160453E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3892685E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3892685E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312465E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312465E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105025E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105025E-01 :DEN : DENSITY INTEGRALS = -7306.533780 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51842 0.20500 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28714 -0.51842 -0.76872 v5,v5c,v5x -0.51984 0.20500 -0.72484 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14892 0.74860 -0.59968 v5,v5c,v5x 0.14892 0.74860 -0.59968 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4907772 -3.4907772 -3.4843856 -3.4843856 -3.4812815 :EIG00006: -3.4798686 -2.5413796 -2.5386344 -2.1099306 -2.1097669 :EIG00011: -2.1089660 -2.1089656 -2.1086056 -2.1086056 -2.1085272 :EIG00016: -2.1085272 -2.1071399 -2.1071261 -1.3819915 -1.3256064 :EIG00021: -1.1457511 -1.1457511 -1.1417503 -1.1414398 -1.1414398 :EIG00026: -1.1166727 -0.4273043 -0.3423595 -0.0393480 -0.0393480 :EIG00031: -0.0338060 0.0032661 0.0698378 0.0698378 0.1104360 :EIG00036: 0.1568578 0.1958000 0.1958000 0.2384437 0.2828527 :EIG00041: 0.2828527 0.3504025 0.3763103 0.3987337 0.4224196 :EIG00046: 0.4224196 0.4447662 0.4999318 0.6153808 0.6153808 :EIG00051: 0.6699315 0.6776559 0.7193699 0.7198300 0.7793799 :EIG00056: 0.7976371 0.8168083 0.8668693 0.8668693 0.8748599 :EIG00061: 0.8778926 0.8778926 0.9236046 0.9292691 1.0158781 :EIG00066: 1.0246335 1.0246335 1.1679539 1.2417565 1.2549875 :EIG00071: 1.2549875 1.2789450 1.4460999 1.4484305 1.4513417 :EIG00076: 1.4513417 1.4624650 1.4624650 1.5029280 1.5633454 :EIG00081: 1.6046029 1.6795065 1.7254755 1.7284445 1.7284445 :EIG00086: 1.7945673 1.8118080 1.8118080 1.8269475 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181144 0.227165 2.00000000 :BAN00039: 39 0.206426 0.284381 2.00000000 :BAN00040: 40 0.227634 0.285123 2.00000000 :BAN00041: 41 0.262487 0.317088 2.00000000 :BAN00042: 42 0.284605 0.352970 2.00000000 :BAN00043: 43 0.288515 0.387959 2.00000000 :BAN00044: 44 0.291027 0.398741 2.00000000 :BAN00045: 45 0.347690 0.422904 1.91138633 :BAN00046: 46 0.347690 0.422904 1.87343842 :BAN00047: 47 0.377619 0.509000 0.11836930 :BAN00048: 48 0.377818 0.523348 0.09680595 :BAN00049: 49 0.469385 0.615381 0.00000000 :BAN00050: 50 0.469385 0.615381 0.00000000 :BAN00051: 51 0.658966 0.741114 0.00000000 :BAN00052: 52 0.675991 0.760198 0.00000000 :BAN00053: 53 0.716570 0.785644 0.00000000 Energy to separate low and high energystates: -0.11221 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89914 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49457 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.061234 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4420 6.1906 0.0280 2.1278 4.3142 0.0000 1.3093 1.2595 1.1952 2.4267 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4460 0.0732 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1668 0.3789 0.1995 6.1175 0.3307 0.0219 0.2469 :VZZ001: EFG INSIDE SPHERE 1 = 1.134690 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788192 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1708 1.591010.0137 0.0104 0.5470 1.0440 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0839 -0.3476 0.0107 -0.5226 9.9573 -2.1086 0.0003 -2.3619 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1770 1.5803 0.2035 0.0565 0.3125 0.0101 0.3286 :VZZ002: EFG INSIDE SPHERE 2 = -4.380058 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892747 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9889 5.7079 0.1837 0.0098 1.9025 3.8054 0.0000 0.0234 0.0320 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1424 0.0056 -0.9327 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0961 0.0965 0.0799 0.1781 0.1356 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.031725 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346683 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3601 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1423 5.3196 0.0074 0.0096 0.1437 0.0019 0.1040 :VZZ004: EFG INSIDE SPHERE 4 = 1.325510 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.917331491 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3397729447 = 26.181120604 sum_i Sigma_oo(i)*n(i)/2= 81.964517604 *n/2= 81.9971049149 :EORB -0.68461523223 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385074225 Ry :2S 001: 2S -59.310455321 Ry :2PP001: 2P* -51.012562049 Ry :2P 001: 2P -50.095148096 Ry :3S 001: 3S -5.978807837 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 619.118 0.000 0.000 -619.118 :1S 002: 1S -860.211963785 Ry :2S 002: 2S -108.345136324 Ry :2PP002: 2P* -96.701585310 Ry :2P 002: 2P -94.014314620 Ry :3S 002: 3S -13.102551158 Ry :3PP002: 3P* -9.191528339 Ry :3P 002: 3P -8.822492101 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.358 0.000 0.000 97.358 :1S 003: 1S -289.310745214 Ry :2S 003: 2S -29.514778172 Ry :2PP003: 2P* -23.843424896 Ry :2P 003: 2P -23.572389188 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777336111 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.975141 0.000000 14883.110804 14889.085944 :RTO002: 2 39.001015 0.000000 34991.542964 35030.543979 :RTO003: 3 61.133450 0.000000 6037.071981 6098.205431 :RTO004: 4 23.386776 0.000000 439.213028 462.599803 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8222163 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0602996 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7873328 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8927469 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466833 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8274533 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0586573 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879559 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929063 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467539 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011501 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005668 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001286 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000554 :DIS : CHARGE DISTANCE ( 0.0011501 for atom 1 spin 1) 0.0004752 :BIG check (qbig,qrms,qtot) 0.383D-03 0.456D-03 0.475D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95700 DISTAN 0.0002289 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0003672 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.430D+01 :INFO : Number of Memory Steps 8 Skipping 408 :INFO : Reduction 0.8515 Expected 0.0197 Next 0.0675 All 0.8491 :INFO : Bounds 0.626D-01 0.200D+00 0.148D+01 0.626D-01 :DIRM : MEMORY 8/8 RESCALE 4.297 RED 0.851 PRED 0.020 NEXT 0.067 :INFO : DMIXM and Projections 0.626D-01 0.675D-01 :DIRP : |BROYD|= 0.225D-02 |PRATT|= 0.227D-03 ANGLE= 29.9 DEGREES :DIRB : |BROYD|= 0.939D-02 |PRATT|= 0.990D-03 ANGLE= 41.3 DEGREES MSEC1 MIXING SCHEME WITH 0.063 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8273083 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0588783 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877947 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928927 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467801 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.914274 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.051 0.000 0.000 175.051 partial forces :FOR003: 3.ATOM 3.052 0.000 0.000 -3.052 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.051 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.052 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.051000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.052000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE892:892. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39274E+00 :EFG001: EFG = 1.01290 *10**21 V / m**2 V20 TOT/SRF= 0.87719 -0.02268 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50645 0.00000 0.00000 -0.50645 0.00000 0.00000 0.00000 -0.50645 0.00000 0.00000 -0.50645 0.00000 0.00000 0.00000 1.01290 0.00000 0.00000 1.01290 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17758E+00 :EFG002: EFG = -4.39220 *10**21 V / m**2 V20 TOT/SRF= -3.80376 -0.01417 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19610 0.00000 0.00000 2.19610 0.00000 0.00000 0.00000 2.19610 0.00000 0.00000 2.19610 0.00000 0.00000 0.00000 -4.39220 0.00000 0.00000 -4.39220 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10525E+00 :EFG003: EFG = -0.04385 *10**21 V / m**2 V20 TOT/SRF= -0.03798 -0.01091 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02193 0.00000 0.00000 0.02193 0.00000 0.00000 0.00000 0.02193 0.00000 0.00000 0.02193 0.00000 0.00000 0.00000 -0.04385 0.00000 0.00000 -0.04385 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51425E+00 :EFG004: EFG = 1.30324 *10**21 V / m**2 V20 TOT/SRF= 1.12864 -0.01517 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65162 0.00000 0.00000 -0.65162 0.00000 0.00000 0.00000 -0.65162 0.00000 0.00000 -0.65162 0.00000 0.00000 0.00000 1.30324 0.00000 0.00000 1.30324 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 790.874 0.000 0.000 790.874 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.363 0.000 0.000 -100.363 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4168330E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4168330E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3900812E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3900812E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312513E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312513E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104757E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104757E-01 :DEN : DENSITY INTEGRALS = -7306.531737 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51794 0.20489 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28668 -0.51794 -0.76874 v5,v5c,v5x -0.51995 0.20489 -0.72484 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14893 0.74862 -0.59969 v5,v5c,v5x 0.14893 0.74862 -0.59969 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3150 E(BOTTOM)= 0.070 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4904817 -3.4904817 -3.4840902 -3.4840902 -3.4812554 :EIG00006: -3.4798427 -2.5414966 -2.5387512 -2.1099756 -2.1098118 :EIG00011: -2.1090101 -2.1090099 -2.1086475 -2.1086475 -2.1085690 :EIG00016: -2.1085690 -2.1071821 -2.1071684 -1.3821126 -1.3257297 :EIG00021: -1.1458732 -1.1458732 -1.1418521 -1.1415621 -1.1415621 :EIG00026: -1.1167764 -0.4272136 -0.3423301 -0.0394695 -0.0394695 :EIG00031: -0.0339031 0.0031408 0.0697158 0.0697158 0.1105226 :EIG00036: 0.1570724 0.1959208 0.1959208 0.2387717 0.2829612 :EIG00041: 0.2829612 0.3504763 0.3763453 0.3990782 0.4225510 :EIG00046: 0.4225510 0.4450878 0.4999436 0.6153899 0.6153899 :EIG00051: 0.6699490 0.6775786 0.7194856 0.7197487 0.7792584 :EIG00056: 0.7975513 0.8166874 0.8668271 0.8668271 0.8747884 :EIG00061: 0.8778138 0.8778138 0.9235468 0.9293113 1.0158341 :EIG00066: 1.0246661 1.0246661 1.1679576 1.2417553 1.2549871 :EIG00071: 1.2549871 1.2788553 1.4460664 1.4484707 1.4513640 :EIG00076: 1.4513640 1.4623993 1.4623993 1.5029012 1.5633464 :EIG00081: 1.6045863 1.6794434 1.7255135 1.7284196 1.7284196 :EIG00086: 1.7944437 1.8117933 1.8117933 1.8269556 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181254 0.227233 2.00000000 :BAN00039: 39 0.206540 0.284488 2.00000000 :BAN00040: 40 0.227803 0.285175 2.00000000 :BAN00041: 41 0.262633 0.317347 2.00000000 :BAN00042: 42 0.284830 0.353068 2.00000000 :BAN00043: 43 0.288673 0.387988 2.00000000 :BAN00044: 44 0.291139 0.399085 2.00000000 :BAN00045: 45 0.347834 0.423036 1.91154432 :BAN00046: 46 0.347834 0.423036 1.87317291 :BAN00047: 47 0.377774 0.509070 0.11852802 :BAN00048: 48 0.377973 0.523434 0.09675476 :BAN00049: 49 0.469575 0.615390 0.00000000 :BAN00050: 50 0.469575 0.615390 0.00000000 :BAN00051: 51 0.658871 0.741093 0.00000000 :BAN00052: 52 0.675912 0.760156 0.00000000 :BAN00053: 53 0.716612 0.785606 0.00000000 Energy to separate low and high energystates: -0.11233 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89931 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49475 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059860 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3933 6.4419 6.1894 0.0280 2.1279 4.3141 0.0000 1.3096 1.2582 1.1947 2.4270 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3909 6.0631 -3.4459 0.0731 -0.3787 0.0061 -0.6138 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3030 0.1669 0.3789 0.1996 6.1163 0.3309 0.0219 0.2470 :VZZ001: EFG INSIDE SPHERE 1 = 1.057284 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788650 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1708 1.591410.0137 0.0104 0.5472 1.0442 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0840 -0.3475 0.0107 -0.5230 9.9573 -2.1087 0.0003 -2.3622 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0868 0.1771 1.5808 0.2036 0.0564 0.3127 0.0101 0.3288 :VZZ002: EFG INSIDE SPHERE 2 = -4.385622 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892894 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0235 0.0320 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5352 5.6114 -1.1426 0.0056 -0.9325 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0961 0.0965 0.0799 0.1782 0.1357 0.0089 0.0649 :VZZ003: EFG INSIDE SPHERE 3 = -0.033032 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346748 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3414 0.0406 -1.1519 0.0117 -1.2818 0.0048 -1.3079 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1424 5.3196 0.0073 0.0096 0.1438 0.0019 0.1040 :VZZ004: EFG INSIDE SPHERE 4 = 1.324419 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.915602087 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3397729447 = 26.181120604 sum_i Sigma_oo(i)*n(i)/2= 81.964517604 *n/2= 81.9971049149 :EORB -0.68461523223 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385032211 Ry :2S 001: 2S -59.310391941 Ry :2PP001: 2P* -51.012503794 Ry :2P 001: 2P -50.095089353 Ry :3S 001: 3S -5.978608321 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 617.161 0.000 0.000 -617.161 :1S 002: 1S -860.212037467 Ry :2S 002: 2S -108.345196894 Ry :2PP002: 2P* -96.701647807 Ry :2P 002: 2P -94.014376854 Ry :3S 002: 3S -13.102597602 Ry :3PP002: 3P* -9.191574531 Ry :3P 002: 3P -8.822538009 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.338 0.000 0.000 97.338 :1S 003: 1S -289.310893415 Ry :2S 003: 2S -29.514911720 Ry :2PP003: 2P* -23.843560111 Ry :2P 003: 2P -23.572524298 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777481168 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.973463 0.000000 14883.110923 14889.084385 :RTO002: 2 39.001272 0.000000 34991.540154 35030.541426 :RTO003: 3 61.134014 0.000000 6037.072320 6098.206334 :RTO004: 4 23.386895 0.000000 439.213070 462.599966 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8236244 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0589266 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877908 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928933 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467480 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8273083 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0588783 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877947 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928927 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467801 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001310 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000298 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000387 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000285 :DIS : CHARGE DISTANCE ( 0.0001310 for atom 1 spin 1) 0.0000570 :BIG check (qbig,qrms,qtot) 0.437D-04 0.505D-04 0.570D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95770 DISTAN 0.0000356 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0000288 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.408D+01 :INFO : Number of Memory Steps 8 Skipping 409 :INFO : Reduction 0.1231 Expected 0.0675 Next 0.9352 All 0.0836 :INFO : Bounds 0.125D+00 0.200D+00 0.107D+00 0.107D+00 :DIRM : MEMORY 8/8 RESCALE 4.075 RED 0.123 PRED 0.067 NEXT 0.935 :INFO : DMIXM and Projections 0.107D+00 0.935D+00 :DIRP : |BROYD|= 0.358D-04 |PRATT|= 0.572D-04 ANGLE= 26.4 DEGREES :DIRB : |BROYD|= 0.125D-03 |PRATT|= 0.141D-03 ANGLE= 23.9 DEGREES MSEC1 MIXING SCHEME WITH 0.107 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8273026 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0588826 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877963 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928931 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467767 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.913930 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 173.713 0.000 0.000 173.713 partial forces :FOR003: 3.ATOM 3.025 0.000 0.000 -3.025 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 173.713 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.025 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 173.713000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.025000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE893:893. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39275E+00 :EFG001: EFG = 1.01308 *10**21 V / m**2 V20 TOT/SRF= 0.87736 -0.02267 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50654 0.00000 0.00000 -0.50654 0.00000 0.00000 0.00000 -0.50654 0.00000 0.00000 -0.50654 0.00000 0.00000 0.00000 1.01308 0.00000 0.00000 1.01308 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17758E+00 :EFG002: EFG = -4.39252 *10**21 V / m**2 V20 TOT/SRF= -3.80403 -0.01417 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19626 0.00000 0.00000 2.19626 0.00000 0.00000 0.00000 2.19626 0.00000 0.00000 2.19626 0.00000 0.00000 0.00000 -4.39252 0.00000 0.00000 -4.39252 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10525E+00 :EFG003: EFG = -0.04403 *10**21 V / m**2 V20 TOT/SRF= -0.03813 -0.01091 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02201 0.00000 0.00000 0.02201 0.00000 0.00000 0.00000 0.02201 0.00000 0.00000 0.02201 0.00000 0.00000 0.00000 -0.04403 0.00000 0.00000 -0.04403 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51424E+00 :EFG004: EFG = 1.30336 *10**21 V / m**2 V20 TOT/SRF= 1.12874 -0.01517 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65168 0.00000 0.00000 -0.65168 0.00000 0.00000 0.00000 -0.65168 0.00000 0.00000 -0.65168 0.00000 0.00000 0.00000 1.30336 0.00000 0.00000 1.30336 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 790.824 0.000 0.000 790.824 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.319 0.000 0.000 -100.319 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4168213E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4168213E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3900810E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3900810E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312516E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312516E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104760E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104760E-01 :DEN : DENSITY INTEGRALS = -7306.531943 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51793 0.20488 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28667 -0.51793 -0.76874 v5,v5c,v5x -0.51996 0.20488 -0.72484 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14893 0.74862 -0.59969 v5,v5c,v5x 0.14893 0.74862 -0.59969 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3150 E(BOTTOM)= 0.070 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4904806 -3.4904806 -3.4840891 -3.4840891 -3.4812555 :EIG00006: -3.4798428 -2.5414981 -2.5387526 -2.1099705 -2.1098066 :EIG00011: -2.1090050 -2.1090047 -2.1086421 -2.1086421 -2.1085636 :EIG00016: -2.1085636 -2.1071767 -2.1071630 -1.3821207 -1.3257386 :EIG00021: -1.1458750 -1.1458750 -1.1418537 -1.1415639 -1.1415639 :EIG00026: -1.1167787 -0.4272096 -0.3423269 -0.0394776 -0.0394776 :EIG00031: -0.0339098 0.0031327 0.0697072 0.0697072 0.1105250 :EIG00036: 0.1570747 0.1959233 0.1959233 0.2387747 0.2829642 :EIG00041: 0.2829642 0.3504774 0.3763459 0.3990803 0.4225530 :EIG00046: 0.4225530 0.4450898 0.4999438 0.6153910 0.6153910 :EIG00051: 0.6699498 0.6775772 0.7194871 0.7197474 0.7792558 :EIG00056: 0.7975495 0.8166853 0.8668261 0.8668261 0.8747872 :EIG00061: 0.8778125 0.8778125 0.9235445 0.9293127 1.0158342 :EIG00066: 1.0246671 1.0246671 1.1679574 1.2417566 1.2549874 :EIG00071: 1.2549874 1.2788530 1.4460688 1.4484735 1.4513653 :EIG00076: 1.4513653 1.4623978 1.4623978 1.5029011 1.5633476 :EIG00081: 1.6045852 1.6794425 1.7255142 1.7284199 1.7284199 :EIG00086: 1.7944386 1.8117940 1.8117940 1.8269566 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181258 0.227235 2.00000000 :BAN00039: 39 0.206542 0.284490 2.00000000 :BAN00040: 40 0.227806 0.285176 2.00000000 :BAN00041: 41 0.262635 0.317349 2.00000000 :BAN00042: 42 0.284832 0.353069 2.00000000 :BAN00043: 43 0.288674 0.387988 2.00000000 :BAN00044: 44 0.291142 0.399087 2.00000000 :BAN00045: 45 0.347836 0.423038 1.91154411 :BAN00046: 46 0.347836 0.423038 1.87317126 :BAN00047: 47 0.377776 0.509071 0.11853022 :BAN00048: 48 0.377975 0.523436 0.09675441 :BAN00049: 49 0.469576 0.615391 0.00000000 :BAN00050: 50 0.469576 0.615391 0.00000000 :BAN00051: 51 0.658870 0.741093 0.00000000 :BAN00052: 52 0.675910 0.760156 0.00000000 :BAN00053: 53 0.716614 0.785605 0.00000000 Energy to separate low and high energystates: -0.11233 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89931 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49466 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059791 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3933 6.4421 6.1893 0.0280 2.1279 4.3142 0.0000 1.3112 1.2539 1.1933 2.4309 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3909 6.0631 -3.4459 0.0731 -0.3787 0.0061 -0.6138 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3030 0.1667 0.3790 0.1997 6.1162 0.3309 0.0219 0.2471 :VZZ001: EFG INSIDE SPHERE 1 = 0.794173 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788703 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591510.0137 0.0104 0.5473 1.0442 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0840 -0.3475 0.0107 -0.5231 9.9573 -2.1087 0.0003 -2.3622 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1774 1.5808 0.2037 0.0564 0.3127 0.0101 0.3288 :VZZ002: EFG INSIDE SPHERE 2 = -4.400393 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892875 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0320 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5352 5.6114 -1.1426 0.0056 -0.9325 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0963 0.0965 0.0799 0.1782 0.1357 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.032316 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346761 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3415 0.0406 -1.1519 0.0117 -1.2818 0.0048 -1.3079 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1424 5.3196 0.0073 0.0096 0.1439 0.0019 0.1041 :VZZ004: EFG INSIDE SPHERE 4 = 1.323824 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.915323856 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3341275079 = 26.1806873741 sum_i Sigma_oo(i)*n(i)/2= 81.9618250515 *n/2= 81.948266884 :EORB -0.678266037452 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385037916 Ry :2S 001: 2S -59.310396096 Ry :2PP001: 2P* -51.012508190 Ry :2P 001: 2P -50.095093726 Ry :3S 001: 3S -5.978607953 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 617.145 0.000 0.000 -617.145 :1S 002: 1S -860.212030190 Ry :2S 002: 2S -108.345189877 Ry :2PP002: 2P* -96.701640714 Ry :2P 002: 2P -94.014369772 Ry :3S 002: 3S -13.102592183 Ry :3PP002: 3P* -9.191569133 Ry :3P 002: 3P -8.822532645 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.312 0.000 0.000 97.312 :1S 003: 1S -289.310885615 Ry :2S 003: 2S -29.514908391 Ry :2PP003: 2P* -23.843556280 Ry :2P 003: 2P -23.572520498 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777492219 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.973269 0.000000 14883.111322 14889.084591 :RTO002: 2 39.003015 0.000000 34991.540360 35030.543375 :RTO003: 3 61.134119 0.000000 6037.072265 6098.206384 :RTO004: 4 23.386921 0.000000 439.213071 462.599992 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8236691 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0588576 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878431 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928746 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467610 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8273026 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0588826 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877963 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928931 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467767 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001031 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000490 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000374 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000161 :DIS : CHARGE DISTANCE ( 0.0001031 for atom 1 spin 1) 0.0000514 :BIG check (qbig,qrms,qtot) 0.344D-04 0.428D-04 0.514D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95767 DISTAN 0.0001491 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0003471 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.414D+01 :INFO : Number of Memory Steps 8 Skipping 410 :INFO : Reduction 9.0304 Expected 0.9352 Next 0.0863 All 11.1346 :INFO : Bounds 0.535D-01 0.200D+00 0.116D+01 0.535D-01 :DIRM : MEMORY 8/8 RESCALE 4.137 RED 9.030 PRED 0.935 NEXT 0.086 :INFO : DMIXM and Projections 0.535D-01 0.863D-01 :DIRP : |BROYD|= 0.293D-04 |PRATT|= 0.122D-03 ANGLE= 56.5 DEGREES :DIRB : |BROYD|= 0.113D-03 |PRATT|= 0.787D-03 ANGLE= 58.7 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8273058 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0588791 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877970 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928929 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467780 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.907325 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 173.679 0.000 0.000 173.679 partial forces :FOR003: 3.ATOM 3.007 0.000 0.000 -3.007 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 173.679 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.007 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 173.679000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.007000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE894:894. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39274E+00 :EFG001: EFG = 1.01216 *10**21 V / m**2 V20 TOT/SRF= 0.87655 -0.02268 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50608 0.00000 0.00000 -0.50608 0.00000 0.00000 0.00000 -0.50608 0.00000 0.00000 -0.50608 0.00000 0.00000 0.00000 1.01216 0.00000 0.00000 1.01216 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17758E+00 :EFG002: EFG = -4.39248 *10**21 V / m**2 V20 TOT/SRF= -3.80400 -0.01417 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19624 0.00000 0.00000 2.19624 0.00000 0.00000 0.00000 2.19624 0.00000 0.00000 2.19624 0.00000 0.00000 0.00000 -4.39248 0.00000 0.00000 -4.39248 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10525E+00 :EFG003: EFG = -0.04391 *10**21 V / m**2 V20 TOT/SRF= -0.03802 -0.01091 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02195 0.00000 0.00000 0.02195 0.00000 0.00000 0.00000 0.02195 0.00000 0.00000 0.02195 0.00000 0.00000 0.00000 -0.04391 0.00000 0.00000 -0.04391 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51424E+00 :EFG004: EFG = 1.30331 *10**21 V / m**2 V20 TOT/SRF= 1.12870 -0.01517 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65166 0.00000 0.00000 -0.65166 0.00000 0.00000 0.00000 -0.65166 0.00000 0.00000 -0.65166 0.00000 0.00000 0.00000 1.30331 0.00000 0.00000 1.30331 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 790.878 0.000 0.000 790.878 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.337 0.000 0.000 -100.337 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4168172E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4168172E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3900723E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3900723E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312513E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312513E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104761E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104761E-01 :DEN : DENSITY INTEGRALS = -7306.531906 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51794 0.20488 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28668 -0.51794 -0.76874 v5,v5c,v5x -0.51996 0.20488 -0.72484 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14893 0.74862 -0.59969 v5,v5c,v5x 0.14893 0.74862 -0.59969 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3150 E(BOTTOM)= 0.070 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4904834 -3.4904834 -3.4840919 -3.4840919 -3.4812543 :EIG00006: -3.4798416 -2.5414966 -2.5387511 -2.1099723 -2.1098084 :EIG00011: -2.1090068 -2.1090065 -2.1086441 -2.1086441 -2.1085655 :EIG00016: -2.1085655 -2.1071786 -2.1071649 -1.3821161 -1.3257336 :EIG00021: -1.1458733 -1.1458733 -1.1418523 -1.1415622 -1.1415622 :EIG00026: -1.1167769 -0.4272121 -0.3423284 -0.0394730 -0.0394730 :EIG00031: -0.0339060 0.0031373 0.0697121 0.0697121 0.1105234 :EIG00036: 0.1570718 0.1959216 0.1959216 0.2387706 0.2829622 :EIG00041: 0.2829622 0.3504771 0.3763460 0.3990764 0.4225514 :EIG00046: 0.4225514 0.4450862 0.4999437 0.6153907 0.6153907 :EIG00051: 0.6699493 0.6775786 0.7194853 0.7197488 0.7792579 :EIG00056: 0.7975510 0.8166872 0.8668268 0.8668268 0.8747884 :EIG00061: 0.8778137 0.8778137 0.9235460 0.9293118 1.0158346 :EIG00066: 1.0246664 1.0246664 1.1679571 1.2417559 1.2549872 :EIG00071: 1.2549872 1.2788547 1.4460671 1.4484720 1.4513642 :EIG00076: 1.4513642 1.4623988 1.4623988 1.5029014 1.5633467 :EIG00081: 1.6045857 1.6794436 1.7255136 1.7284198 1.7284198 :EIG00086: 1.7944417 1.8117936 1.8117936 1.8269563 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181255 0.227234 2.00000000 :BAN00039: 39 0.206541 0.284489 2.00000000 :BAN00040: 40 0.227803 0.285176 2.00000000 :BAN00041: 41 0.262633 0.317346 2.00000000 :BAN00042: 42 0.284829 0.353069 2.00000000 :BAN00043: 43 0.288673 0.387988 2.00000000 :BAN00044: 44 0.291140 0.399084 2.00000000 :BAN00045: 45 0.347835 0.423036 1.91154231 :BAN00046: 46 0.347835 0.423036 1.87317417 :BAN00047: 47 0.377775 0.509070 0.11852756 :BAN00048: 48 0.377974 0.523434 0.09675597 :BAN00049: 49 0.469574 0.615391 0.00000000 :BAN00050: 50 0.469574 0.615391 0.00000000 :BAN00051: 51 0.658872 0.741093 0.00000000 :BAN00052: 52 0.675912 0.760156 0.00000000 :BAN00053: 53 0.716612 0.785606 0.00000000 Energy to separate low and high energystates: -0.11233 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89931 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49466 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059800 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3933 6.4421 6.1893 0.0280 2.1279 4.3142 0.0000 1.3112 1.2540 1.1933 2.4309 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3909 6.0631 -3.4459 0.0731 -0.3787 0.0061 -0.6138 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3030 0.1667 0.3790 0.1997 6.1162 0.3309 0.0219 0.2471 :VZZ001: EFG INSIDE SPHERE 1 = 0.795333 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788702 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591510.0137 0.0104 0.5473 1.0442 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0840 -0.3475 0.0107 -0.5230 9.9573 -2.1087 0.0003 -2.3622 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1774 1.5808 0.2037 0.0564 0.3127 0.0101 0.3288 :VZZ002: EFG INSIDE SPHERE 2 = -4.400369 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892874 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0320 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5352 5.6114 -1.1426 0.0056 -0.9325 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0963 0.0965 0.0799 0.1782 0.1357 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.032303 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346758 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3414 0.0406 -1.1519 0.0117 -1.2818 0.0048 -1.3079 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1424 5.3196 0.0073 0.0096 0.1439 0.0019 0.1041 :VZZ004: EFG INSIDE SPHERE 4 = 1.323865 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.915334039 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3341275079 = 26.1806873741 sum_i Sigma_oo(i)*n(i)/2= 81.9618250515 *n/2= 81.948266884 :EORB -0.678266037452 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385034251 Ry :2S 001: 2S -59.310393635 Ry :2PP001: 2P* -51.012505534 Ry :2P 001: 2P -50.095091089 Ry :3S 001: 3S -5.978609193 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 617.171 0.000 0.000 -617.171 :1S 002: 1S -860.212032854 Ry :2S 002: 2S -108.345192457 Ry :2PP002: 2P* -96.701643325 Ry :2P 002: 2P -94.014372379 Ry :3S 002: 3S -13.102594072 Ry :3PP002: 3P* -9.191571017 Ry :3P 002: 3P -8.822534515 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.323 0.000 0.000 97.323 :1S 003: 1S -289.310888172 Ry :2S 003: 2S -29.514908979 Ry :2PP003: 2P* -23.843557089 Ry :2P 003: 2P -23.572521293 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777486086 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.973293 0.000000 14883.111102 14889.084395 :RTO002: 2 39.003041 0.000000 34991.540289 35030.543331 :RTO003: 3 61.134126 0.000000 6037.072285 6098.206411 :RTO004: 4 23.386912 0.000000 439.213070 462.599983 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8236614 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0588665 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878424 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928736 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467576 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8273058 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0588791 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877970 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928929 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467780 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001120 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000481 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000407 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000194 :DIS : CHARGE DISTANCE ( 0.0001120 for atom 1 spin 1) 0.0000550 :BIG check (qbig,qrms,qtot) 0.373D-04 0.459D-04 0.550D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95768 DISTAN 0.0001475 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0003444 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.420D+01 :INFO : Number of Memory Steps 8 Skipping 411 :INFO : Reduction 0.9907 Expected 0.0863 Next 0.0475 All 0.9924 :INFO : Bounds 0.539D-01 0.200D+00 0.210D+01 0.539D-01 :DIRM : MEMORY 8/8 RESCALE 4.203 RED 0.991 PRED 0.086 NEXT 0.048 :INFO : DMIXM and Projections 0.539D-01 0.475D-01 :DIRP : |BROYD|= 0.200D-03 |PRATT|= 0.123D-03 ANGLE= 112.4 DEGREES :DIRB : |BROYD|= 0.625D-03 |PRATT|= 0.788D-03 ANGLE= 118.8 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8272895 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0588985 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877937 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928944 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467687 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.907327 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 173.707 0.000 0.000 173.707 partial forces :FOR003: 3.ATOM 3.014 0.000 0.000 -3.014 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 173.707 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.014 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 173.707000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.014000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE895:895. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39276E+00 :EFG001: EFG = 1.01723 *10**21 V / m**2 V20 TOT/SRF= 0.88094 -0.02264 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50861 0.00000 0.00000 -0.50861 0.00000 0.00000 0.00000 -0.50861 0.00000 0.00000 -0.50861 0.00000 0.00000 0.00000 1.01723 0.00000 0.00000 1.01723 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17759E+00 :EFG002: EFG = -4.39286 *10**21 V / m**2 V20 TOT/SRF= -3.80433 -0.01418 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19643 0.00000 0.00000 2.19643 0.00000 0.00000 0.00000 2.19643 0.00000 0.00000 2.19643 0.00000 0.00000 0.00000 -4.39286 0.00000 0.00000 -4.39286 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10524E+00 :EFG003: EFG = -0.04484 *10**21 V / m**2 V20 TOT/SRF= -0.03883 -0.01091 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02242 0.00000 0.00000 0.02242 0.00000 0.00000 0.00000 0.02242 0.00000 0.00000 0.02242 0.00000 0.00000 0.00000 -0.04484 0.00000 0.00000 -0.04484 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51422E+00 :EFG004: EFG = 1.30371 *10**21 V / m**2 V20 TOT/SRF= 1.12904 -0.01518 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65185 0.00000 0.00000 -0.65185 0.00000 0.00000 0.00000 -0.65185 0.00000 0.00000 -0.65185 0.00000 0.00000 0.00000 1.30371 0.00000 0.00000 1.30371 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 790.615 0.000 0.000 790.615 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.249 0.000 0.000 -100.249 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4168333E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4168333E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901173E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901173E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312526E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312526E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104761E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104761E-01 :DEN : DENSITY INTEGRALS = -7306.531989 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51789 0.20486 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28664 -0.51789 -0.76875 v5,v5c,v5x -0.51998 0.20486 -0.72484 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14893 0.74862 -0.59969 v5,v5c,v5x 0.14893 0.74862 -0.59969 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3150 E(BOTTOM)= 0.070 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4904742 -3.4904742 -3.4840829 -3.4840829 -3.4812675 :EIG00006: -3.4798549 -2.5415019 -2.5387563 -2.1099625 -2.1097987 :EIG00011: -2.1089971 -2.1089968 -2.1086335 -2.1086335 -2.1085550 :EIG00016: -2.1085550 -2.1071679 -2.1071542 -1.3821414 -1.3257613 :EIG00021: -1.1458797 -1.1458797 -1.1418576 -1.1415685 -1.1415685 :EIG00026: -1.1167842 -0.4271996 -0.3423206 -0.0394986 -0.0394986 :EIG00031: -0.0339271 0.0031117 0.0696851 0.0696851 0.1105303 :EIG00036: 0.1570844 0.1959271 0.1959271 0.2387880 0.2829700 :EIG00041: 0.2829700 0.3504737 0.3763418 0.3990918 0.4225557 :EIG00046: 0.4225557 0.4451000 0.4999438 0.6153905 0.6153905 :EIG00051: 0.6699511 0.6775713 0.7194926 0.7197421 0.7792486 :EIG00056: 0.7975443 0.8166790 0.8668239 0.8668239 0.8747831 :EIG00061: 0.8778086 0.8778086 0.9235379 0.9293152 1.0158325 :EIG00066: 1.0246700 1.0246700 1.1679578 1.2417591 1.2549881 :EIG00071: 1.2549881 1.2788466 1.4460746 1.4484797 1.4513687 :EIG00076: 1.4513687 1.4623930 1.4623930 1.5029000 1.5633507 :EIG00081: 1.6045827 1.6794381 1.7255158 1.7284200 1.7284200 :EIG00086: 1.7944251 1.8117955 1.8117955 1.8269569 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181266 0.227241 2.00000000 :BAN00039: 39 0.206547 0.284491 2.00000000 :BAN00040: 40 0.227813 0.285178 2.00000000 :BAN00041: 41 0.262643 0.317357 2.00000000 :BAN00042: 42 0.284840 0.353067 2.00000000 :BAN00043: 43 0.288677 0.387984 2.00000000 :BAN00044: 44 0.291151 0.399099 2.00000000 :BAN00045: 45 0.347836 0.423041 1.91155201 :BAN00046: 46 0.347836 0.423041 1.87316269 :BAN00047: 47 0.377775 0.509072 0.11854127 :BAN00048: 48 0.377974 0.523438 0.09674403 :BAN00049: 49 0.469580 0.615391 0.00000000 :BAN00050: 50 0.469580 0.615391 0.00000000 :BAN00051: 51 0.658864 0.741091 0.00000000 :BAN00052: 52 0.675904 0.760153 0.00000000 :BAN00053: 53 0.716618 0.785602 0.00000000 Energy to separate low and high energystates: -0.11235 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89931 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49466 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059790 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3933 6.4420 6.1893 0.0280 2.1279 4.3142 0.0000 1.3112 1.2539 1.1933 2.4310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3909 6.0631 -3.4459 0.0731 -0.3786 0.0061 -0.6138 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3030 0.1667 0.3790 0.1997 6.1162 0.3309 0.0219 0.2471 :VZZ001: EFG INSIDE SPHERE 1 = 0.788754 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788694 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591510.0137 0.0104 0.5473 1.0442 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0840 -0.3475 0.0107 -0.5231 9.9573 -2.1087 0.0003 -2.3622 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0868 0.1774 1.5808 0.2037 0.0564 0.3127 0.0101 0.3288 :VZZ002: EFG INSIDE SPHERE 2 = -4.400263 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892874 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0320 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5352 5.6114 -1.1426 0.0056 -0.9325 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0963 0.0965 0.0798 0.1782 0.1357 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.032359 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346777 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3415 0.0406 -1.1519 0.0117 -1.2818 0.0048 -1.3079 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1424 5.3196 0.0072 0.0096 0.1439 0.0019 0.1041 :VZZ004: EFG INSIDE SPHERE 4 = 1.323647 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.915405853 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3341275079 = 26.1806873741 sum_i Sigma_oo(i)*n(i)/2= 81.9618250515 *n/2= 81.948266884 :EORB -0.678266037452 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385065700 Ry :2S 001: 2S -59.310415297 Ry :2PP001: 2P* -51.012528608 Ry :2P 001: 2P -50.095114029 Ry :3S 001: 3S -5.978608867 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 617.053 0.000 0.000 -617.053 :1S 002: 1S -860.212015910 Ry :2S 002: 2S -108.345176827 Ry :2PP002: 2P* -96.701627363 Ry :2P 002: 2P -94.014356462 Ry :3S 002: 3S -13.102583740 Ry :3PP002: 3P* -9.191560699 Ry :3P 002: 3P -8.822524287 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.272 0.000 0.000 97.272 :1S 003: 1S -289.310862642 Ry :2S 003: 2S -29.514898364 Ry :2PP003: 2P* -23.843544799 Ry :2P 003: 2P -23.572509108 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777519213 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.973181 0.000000 14883.112900 14889.086081 :RTO002: 2 39.002893 0.000000 34991.541041 35030.543934 :RTO003: 3 61.134055 0.000000 6037.072134 6098.206189 :RTO004: 4 23.386962 0.000000 439.213070 462.600032 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8236587 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0588563 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878343 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928743 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467767 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8272895 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0588985 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877937 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928944 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467687 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000763 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000419 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000210 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000138 :DIS : CHARGE DISTANCE ( 0.0000763 for atom 1 spin 1) 0.0000383 :BIG check (qbig,qrms,qtot) 0.254D-04 0.320D-04 0.383D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95762 DISTAN 0.0001560 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0003590 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.427D+01 :INFO : Number of Memory Steps 8 Skipping 412 :INFO : Reduction 1.0502 Expected 0.0475 Next 0.0439 All 1.0426 :INFO : Bounds 0.517D-01 0.200D+00 0.228D+01 0.517D-01 :DIRM : MEMORY 8/8 RESCALE 4.269 RED 1.050 PRED 0.048 NEXT 0.044 :INFO : DMIXM and Projections 0.517D-01 0.439D-01 :DIRP : |BROYD|= 0.528D-04 |PRATT|= 0.127D-03 ANGLE= 117.6 DEGREES :DIRB : |BROYD|= 0.123D-03 |PRATT|= 0.788D-03 ANGLE= 132.7 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8272905 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0589005 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877902 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928945 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467696 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.907324 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 173.562 0.000 0.000 173.562 partial forces :FOR003: 3.ATOM 2.977 0.000 0.000 -2.977 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 173.562 partial forces :FCA003: 3.ATOM 0.000 0.000 -2.977 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 173.562000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -2.977000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE896:896. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39276E+00 :EFG001: EFG = 1.01818 *10**21 V / m**2 V20 TOT/SRF= 0.88177 -0.02264 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50909 0.00000 0.00000 -0.50909 0.00000 0.00000 0.00000 -0.50909 0.00000 0.00000 -0.50909 0.00000 0.00000 0.00000 1.01818 0.00000 0.00000 1.01818 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17758E+00 :EFG002: EFG = -4.39266 *10**21 V / m**2 V20 TOT/SRF= -3.80415 -0.01418 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19633 0.00000 0.00000 2.19633 0.00000 0.00000 0.00000 2.19633 0.00000 0.00000 2.19633 0.00000 0.00000 0.00000 -4.39266 0.00000 0.00000 -4.39266 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10524E+00 :EFG003: EFG = -0.04505 *10**21 V / m**2 V20 TOT/SRF= -0.03901 -0.01091 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02252 0.00000 0.00000 0.02252 0.00000 0.00000 0.00000 0.02252 0.00000 0.00000 0.02252 0.00000 0.00000 0.00000 -0.04505 0.00000 0.00000 -0.04505 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51423E+00 :EFG004: EFG = 1.30376 *10**21 V / m**2 V20 TOT/SRF= 1.12909 -0.01518 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65188 0.00000 0.00000 -0.65188 0.00000 0.00000 0.00000 -0.65188 0.00000 0.00000 -0.65188 0.00000 0.00000 0.00000 1.30376 0.00000 0.00000 1.30376 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 790.612 0.000 0.000 790.612 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.286 0.000 0.000 -100.286 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4168485E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4168485E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901298E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901298E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312526E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312526E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104760E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104760E-01 :DEN : DENSITY INTEGRALS = -7306.531765 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51789 0.20487 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28664 -0.51789 -0.76875 v5,v5c,v5x -0.51997 0.20487 -0.72484 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14893 0.74862 -0.59969 v5,v5c,v5x 0.14893 0.74862 -0.59969 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3150 E(BOTTOM)= 0.070 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4904740 -3.4904740 -3.4840826 -3.4840826 -3.4812714 :EIG00006: -3.4798588 -2.5415006 -2.5387551 -2.1099669 -2.1098031 :EIG00011: -2.1090015 -2.1090012 -2.1086379 -2.1086379 -2.1085594 :EIG00016: -2.1085594 -2.1071723 -2.1071586 -1.3821385 -1.3257581 :EIG00021: -1.1458785 -1.1458785 -1.1418564 -1.1415673 -1.1415673 :EIG00026: -1.1167828 -0.4272018 -0.3423228 -0.0394957 -0.0394957 :EIG00031: -0.0339247 0.0031145 0.0696882 0.0696882 0.1105288 :EIG00036: 0.1570841 0.1959250 0.1959250 0.2387881 0.2829680 :EIG00041: 0.2829680 0.3504710 0.3763396 0.3990924 0.4225538 :EIG00046: 0.4225538 0.4451005 0.4999434 0.6153888 0.6153888 :EIG00051: 0.6699502 0.6775712 0.7194922 0.7197420 0.7792498 :EIG00056: 0.7975450 0.8166801 0.8668246 0.8668246 0.8747831 :EIG00061: 0.8778092 0.8778092 0.9235384 0.9293141 1.0158320 :EIG00066: 1.0246695 1.0246695 1.1679579 1.2417581 1.2549878 :EIG00071: 1.2549878 1.2788476 1.4460734 1.4484781 1.4513678 :EIG00076: 1.4513678 1.4623932 1.4623932 1.5028997 1.5633499 :EIG00081: 1.6045829 1.6794378 1.7255148 1.7284194 1.7284194 :EIG00086: 1.7944269 1.8117949 1.8117949 1.8269554 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181264 0.227239 2.00000000 :BAN00039: 39 0.206545 0.284489 2.00000000 :BAN00040: 40 0.227811 0.285176 2.00000000 :BAN00041: 41 0.262641 0.317356 2.00000000 :BAN00042: 42 0.284839 0.353064 2.00000000 :BAN00043: 43 0.288675 0.387982 2.00000000 :BAN00044: 44 0.291149 0.399100 2.00000000 :BAN00045: 45 0.347835 0.423039 1.91155478 :BAN00046: 46 0.347835 0.423039 1.87316225 :BAN00047: 47 0.377773 0.509071 0.11854181 :BAN00048: 48 0.377972 0.523437 0.09674117 :BAN00049: 49 0.469578 0.615389 0.00000000 :BAN00050: 50 0.469578 0.615389 0.00000000 :BAN00051: 51 0.658864 0.741091 0.00000000 :BAN00052: 52 0.675904 0.760153 0.00000000 :BAN00053: 53 0.716616 0.785602 0.00000000 Energy to separate low and high energystates: -0.11235 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89931 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49466 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059791 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3933 6.4420 6.1893 0.0280 2.1279 4.3142 0.0000 1.3112 1.2539 1.1933 2.4310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3909 6.0631 -3.4459 0.0731 -0.3786 0.0061 -0.6138 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3030 0.1667 0.3790 0.1997 6.1162 0.3309 0.0219 0.2471 :VZZ001: EFG INSIDE SPHERE 1 = 0.787453 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788698 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591510.0137 0.0104 0.5473 1.0442 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0840 -0.3475 0.0107 -0.5231 9.9573 -2.1087 0.0003 -2.3622 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0868 0.1774 1.5808 0.2037 0.0564 0.3127 0.0101 0.3288 :VZZ002: EFG INSIDE SPHERE 2 = -4.400234 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892873 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0320 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5352 5.6114 -1.1426 0.0056 -0.9325 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0963 0.0965 0.0798 0.1782 0.1357 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.032362 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346774 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3415 0.0406 -1.1519 0.0117 -1.2818 0.0048 -1.3079 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1424 5.3196 0.0073 0.0096 0.1439 0.0019 0.1041 :VZZ004: EFG INSIDE SPHERE 4 = 1.323684 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.915484429 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3341275079 = 26.1806873741 sum_i Sigma_oo(i)*n(i)/2= 81.9618250515 *n/2= 81.948266884 :EORB -0.678266037452 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385069318 Ry :2S 001: 2S -59.310416597 Ry :2PP001: 2P* -51.012530141 Ry :2P 001: 2P -50.095115540 Ry :3S 001: 3S -5.978609975 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 617.048 0.000 0.000 -617.048 :1S 002: 1S -860.212019755 Ry :2S 002: 2S -108.345181158 Ry :2PP002: 2P* -96.701631611 Ry :2P 002: 2P -94.014360721 Ry :3S 002: 3S -13.102588298 Ry :3PP002: 3P* -9.191565226 Ry :3P 002: 3P -8.822528802 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.293 0.000 0.000 97.293 :1S 003: 1S -289.310860778 Ry :2S 003: 2S -29.514896874 Ry :2PP003: 2P* -23.843543266 Ry :2P 003: 2P -23.572507578 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777514075 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.973182 0.000000 14883.113209 14889.086391 :RTO002: 2 39.002949 0.000000 34991.541196 35030.544145 :RTO003: 3 61.134051 0.000000 6037.072145 6098.206195 :RTO004: 4 23.386954 0.000000 439.213066 462.600020 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8236549 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0588576 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878385 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928733 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467741 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8272905 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0589005 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877902 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928945 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467696 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000766 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000471 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000216 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000108 :DIS : CHARGE DISTANCE ( 0.0000766 for atom 1 spin 1) 0.0000390 :BIG check (qbig,qrms,qtot) 0.255D-04 0.329D-04 0.390D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95761 DISTAN 0.0001581 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0003623 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.434D+01 :INFO : Number of Memory Steps 8 Skipping 413 :INFO : Reduction 1.0111 Expected 0.0439 Next 0.0396 All 1.0094 :INFO : Bounds 0.512D-01 0.200D+00 0.252D+01 0.512D-01 :DIRM : MEMORY 8/8 RESCALE 4.338 RED 1.011 PRED 0.044 NEXT 0.040 :INFO : DMIXM and Projections 0.512D-01 0.396D-01 :DIRP : |BROYD|= 0.131D-03 |PRATT|= 0.129D-03 ANGLE= 114.2 DEGREES :DIRB : |BROYD|= 0.269D-03 |PRATT|= 0.788D-03 ANGLE= 133.0 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8272930 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0589044 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877830 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928946 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467715 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.907325 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 173.564 0.000 0.000 173.564 partial forces :FOR003: 3.ATOM 2.993 0.000 0.000 -2.993 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 173.564 partial forces :FCA003: 3.ATOM 0.000 0.000 -2.993 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 173.564000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -2.993000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE897:897. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39276E+00 :EFG001: EFG = 1.02032 *10**21 V / m**2 V20 TOT/SRF= 0.88362 -0.02264 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51016 0.00000 0.00000 -0.51016 0.00000 0.00000 0.00000 -0.51016 0.00000 0.00000 -0.51016 0.00000 0.00000 0.00000 1.02032 0.00000 0.00000 1.02032 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17758E+00 :EFG002: EFG = -4.39215 *10**21 V / m**2 V20 TOT/SRF= -3.80371 -0.01419 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19608 0.00000 0.00000 2.19608 0.00000 0.00000 0.00000 2.19608 0.00000 0.00000 2.19608 0.00000 0.00000 0.00000 -4.39215 0.00000 0.00000 -4.39215 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10524E+00 :EFG003: EFG = -0.04559 *10**21 V / m**2 V20 TOT/SRF= -0.03948 -0.01091 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02279 0.00000 0.00000 0.02279 0.00000 0.00000 0.00000 0.02279 0.00000 0.00000 0.02279 0.00000 0.00000 0.00000 -0.04559 0.00000 0.00000 -0.04559 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51423E+00 :EFG004: EFG = 1.30393 *10**21 V / m**2 V20 TOT/SRF= 1.12924 -0.01518 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65197 0.00000 0.00000 -0.65197 0.00000 0.00000 0.00000 -0.65197 0.00000 0.00000 -0.65197 0.00000 0.00000 0.00000 1.30393 0.00000 0.00000 1.30393 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 790.617 0.000 0.000 790.617 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.371 0.000 0.000 -100.371 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4168811E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4168811E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901556E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901556E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312527E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312527E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104761E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104761E-01 :DEN : DENSITY INTEGRALS = -7306.531337 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51789 0.20487 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28664 -0.51789 -0.76875 v5,v5c,v5x -0.51996 0.20487 -0.72484 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14893 0.74862 -0.59969 v5,v5c,v5x 0.14893 0.74862 -0.59969 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3150 E(BOTTOM)= 0.070 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4904734 -3.4904734 -3.4840821 -3.4840821 -3.4812804 :EIG00006: -3.4798677 -2.5414973 -2.5387517 -2.1099769 -2.1098130 :EIG00011: -2.1090115 -2.1090112 -2.1086479 -2.1086479 -2.1085693 :EIG00016: -2.1085693 -2.1071823 -2.1071686 -1.3821312 -1.3257502 :EIG00021: -1.1458750 -1.1458750 -1.1418533 -1.1415638 -1.1415638 :EIG00026: -1.1167792 -0.4272073 -0.3423278 -0.0394884 -0.0394884 :EIG00031: -0.0339187 0.0031218 0.0696959 0.0696959 0.1105247 :EIG00036: 0.1570827 0.1959198 0.1959198 0.2387876 0.2829627 :EIG00041: 0.2829627 0.3504647 0.3763347 0.3990935 0.4225492 :EIG00046: 0.4225492 0.4451015 0.4999424 0.6153851 0.6153851 :EIG00051: 0.6699478 0.6775714 0.7194910 0.7197421 0.7792532 :EIG00056: 0.7975470 0.8166832 0.8668263 0.8668263 0.8747837 :EIG00061: 0.8778109 0.8778109 0.9235399 0.9293110 1.0158308 :EIG00066: 1.0246682 1.0246682 1.1679579 1.2417555 1.2549872 :EIG00071: 1.2549872 1.2788503 1.4460702 1.4484741 1.4513655 :EIG00076: 1.4513655 1.4623938 1.4623938 1.5028992 1.5633475 :EIG00081: 1.6045832 1.6794372 1.7255120 1.7284182 1.7284182 :EIG00086: 1.7944316 1.8117935 1.8117935 1.8269517 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181260 0.227236 2.00000000 :BAN00039: 39 0.206540 0.284485 2.00000000 :BAN00040: 40 0.227807 0.285173 2.00000000 :BAN00041: 41 0.262638 0.317354 2.00000000 :BAN00042: 42 0.284835 0.353058 2.00000000 :BAN00043: 43 0.288670 0.387977 2.00000000 :BAN00044: 44 0.291146 0.399101 2.00000000 :BAN00045: 45 0.347830 0.423034 1.91155952 :BAN00046: 46 0.347830 0.423034 1.87315904 :BAN00047: 47 0.377768 0.509068 0.11853978 :BAN00048: 48 0.377967 0.523435 0.09673311 :BAN00049: 49 0.469576 0.615385 0.00000000 :BAN00050: 50 0.469576 0.615385 0.00000000 :BAN00051: 51 0.658865 0.741090 0.00000000 :BAN00052: 52 0.675904 0.760153 0.00000000 :BAN00053: 53 0.716612 0.785603 0.00000000 Energy to separate low and high energystates: -0.11234 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89931 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49466 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059796 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3933 6.4420 6.1893 0.0280 2.1279 4.3142 0.0000 1.3112 1.2538 1.1932 2.4310 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3909 6.0631 -3.4459 0.0731 -0.3787 0.0061 -0.6138 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3030 0.1667 0.3790 0.1997 6.1162 0.3309 0.0219 0.2471 :VZZ001: EFG INSIDE SPHERE 1 = 0.784502 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788707 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591510.0137 0.0104 0.5473 1.0442 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0840 -0.3475 0.0107 -0.5231 9.9573 -2.1087 0.0003 -2.3622 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1774 1.5808 0.2037 0.0564 0.3127 0.0101 0.3288 :VZZ002: EFG INSIDE SPHERE 2 = -4.400192 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892871 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0320 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5352 5.6114 -1.1426 0.0056 -0.9325 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0963 0.0965 0.0798 0.1782 0.1357 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.032364 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346768 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3415 0.0406 -1.1519 0.0117 -1.2818 0.0048 -1.3079 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1424 5.3196 0.0073 0.0096 0.1439 0.0019 0.1041 :VZZ004: EFG INSIDE SPHERE 4 = 1.323766 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.915652433 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3341275079 = 26.1806873741 sum_i Sigma_oo(i)*n(i)/2= 81.9618250515 *n/2= 81.948266884 :EORB -0.678266037452 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385075693 Ry :2S 001: 2S -59.310417336 Ry :2PP001: 2P* -51.012531398 Ry :2P 001: 2P -50.095116750 Ry :3S 001: 3S -5.978612348 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 617.043 0.000 0.000 -617.043 :1S 002: 1S -860.212027539 Ry :2S 002: 2S -108.345190459 Ry :2PP002: 2P* -96.701640654 Ry :2P 002: 2P -94.014369799 Ry :3S 002: 3S -13.102598627 Ry :3PP002: 3P* -9.191575479 Ry :3P 002: 3P -8.822539035 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.342 0.000 0.000 97.342 :1S 003: 1S -289.310856143 Ry :2S 003: 2S -29.514893046 Ry :2PP003: 2P* -23.843539348 Ry :2P 003: 2P -23.572503665 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777501154 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.973201 0.000000 14883.114015 14889.087215 :RTO002: 2 39.003081 0.000000 34991.541602 35030.544683 :RTO003: 3 61.134041 0.000000 6037.072177 6098.206218 :RTO004: 4 23.386934 0.000000 439.213056 462.599990 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8236469 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0588619 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878473 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928704 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467679 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8272930 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0589044 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877830 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928946 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467715 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000747 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000577 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000234 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000062 :DIS : CHARGE DISTANCE ( 0.0000747 for atom 1 spin 1) 0.0000405 :BIG check (qbig,qrms,qtot) 0.249D-04 0.345D-04 0.405D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95758 DISTAN 0.0001625 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0003698 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.441D+01 :INFO : Number of Memory Steps 8 Skipping 414 :INFO : Reduction 1.0241 Expected 0.0396 Next 0.0205 All 1.0207 :INFO : Bounds 0.502D-01 0.200D+00 0.488D+01 0.502D-01 :DIRM : MEMORY 8/8 RESCALE 4.410 RED 1.024 PRED 0.040 NEXT 0.021 :INFO : DMIXM and Projections 0.502D-01 0.205D-01 :DIRP : |BROYD|= 0.200D-03 |PRATT|= 0.132D-03 ANGLE= 107.1 DEGREES :DIRB : |BROYD|= 0.377D-03 |PRATT|= 0.789D-03 ANGLE= 127.6 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8272874 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0589121 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877831 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928944 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467667 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.907326 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 173.574 0.000 0.000 173.574 partial forces :FOR003: 3.ATOM 3.029 0.000 0.000 -3.029 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 173.574 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.029 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 173.574000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.029000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE898:898. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39276E+00 :EFG001: EFG = 1.02382 *10**21 V / m**2 V20 TOT/SRF= 0.88666 -0.02264 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51191 0.00000 0.00000 -0.51191 0.00000 0.00000 0.00000 -0.51191 0.00000 0.00000 -0.51191 0.00000 0.00000 0.00000 1.02382 0.00000 0.00000 1.02382 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17758E+00 :EFG002: EFG = -4.39179 *10**21 V / m**2 V20 TOT/SRF= -3.80340 -0.01419 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19589 0.00000 0.00000 2.19589 0.00000 0.00000 0.00000 2.19589 0.00000 0.00000 2.19589 0.00000 0.00000 0.00000 -4.39179 0.00000 0.00000 -4.39179 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10524E+00 :EFG003: EFG = -0.04651 *10**21 V / m**2 V20 TOT/SRF= -0.04028 -0.01091 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02326 0.00000 0.00000 0.02326 0.00000 0.00000 0.00000 0.02326 0.00000 0.00000 0.02326 0.00000 0.00000 0.00000 -0.04651 0.00000 0.00000 -0.04651 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51423E+00 :EFG004: EFG = 1.30437 *10**21 V / m**2 V20 TOT/SRF= 1.12962 -0.01518 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65219 0.00000 0.00000 -0.65219 0.00000 0.00000 0.00000 -0.65219 0.00000 0.00000 -0.65219 0.00000 0.00000 0.00000 1.30437 0.00000 0.00000 1.30437 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 790.526 0.000 0.000 790.526 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.359 0.000 0.000 -100.359 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4168949E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4168949E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901768E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901768E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312542E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312542E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104775E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104775E-01 :DEN : DENSITY INTEGRALS = -7306.531639 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51788 0.20487 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28663 -0.51788 -0.76875 v5,v5c,v5x -0.51997 0.20487 -0.72484 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14893 0.74862 -0.59969 v5,v5c,v5x 0.14893 0.74862 -0.59969 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3150 E(BOTTOM)= 0.070 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4904667 -3.4904667 -3.4840753 -3.4840753 -3.4812898 :EIG00006: -3.4798772 -2.5414967 -2.5387511 -2.1099752 -2.1098114 :EIG00011: -2.1090100 -2.1090097 -2.1086461 -2.1086461 -2.1085676 :EIG00016: -2.1085676 -2.1071806 -2.1071669 -1.3821375 -1.3257573 :EIG00021: -1.1458746 -1.1458746 -1.1418532 -1.1415634 -1.1415634 :EIG00026: -1.1167797 -0.4272062 -0.3423268 -0.0394948 -0.0394948 :EIG00031: -0.0339238 0.0031155 0.0696891 0.0696891 0.1105244 :EIG00036: 0.1570862 0.1959190 0.1959190 0.2387946 0.2829628 :EIG00041: 0.2829628 0.3504604 0.3763313 0.3991018 0.4225483 :EIG00046: 0.4225483 0.4451099 0.4999424 0.6153848 0.6153848 :EIG00051: 0.6699466 0.6775697 0.7194935 0.7197406 0.7792528 :EIG00056: 0.7975461 0.8166832 0.8668263 0.8668263 0.8747826 :EIG00061: 0.8778105 0.8778105 0.9235378 0.9293097 1.0158298 :EIG00066: 1.0246688 1.0246688 1.1679579 1.2417555 1.2549873 :EIG00071: 1.2549873 1.2788498 1.4460721 1.4484749 1.4513649 :EIG00076: 1.4513649 1.4623924 1.4623924 1.5028988 1.5633467 :EIG00081: 1.6045815 1.6794353 1.7255096 1.7284175 1.7284175 :EIG00086: 1.7944278 1.8117936 1.8117936 1.8269489 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181261 0.227237 2.00000000 :BAN00039: 39 0.206539 0.284483 2.00000000 :BAN00040: 40 0.227809 0.285173 2.00000000 :BAN00041: 41 0.262639 0.317358 2.00000000 :BAN00042: 42 0.284837 0.353054 2.00000000 :BAN00043: 43 0.288670 0.387974 2.00000000 :BAN00044: 44 0.291147 0.399109 2.00000000 :BAN00045: 45 0.347829 0.423033 1.91157107 :BAN00046: 46 0.347829 0.423033 1.87315734 :BAN00047: 47 0.377766 0.509068 0.11854594 :BAN00048: 48 0.377965 0.523436 0.09672565 :BAN00049: 49 0.469578 0.615385 0.00000000 :BAN00050: 50 0.469578 0.615385 0.00000000 :BAN00051: 51 0.658864 0.741089 0.00000000 :BAN00052: 52 0.675903 0.760153 0.00000000 :BAN00053: 53 0.716611 0.785603 0.00000000 Energy to separate low and high energystates: -0.11235 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89931 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49466 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059792 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3933 6.4420 6.1893 0.0280 2.1279 4.3142 0.0000 1.3113 1.2538 1.1932 2.4311 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3909 6.0631 -3.4459 0.0731 -0.3787 0.0061 -0.6138 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3030 0.1667 0.3790 0.1997 6.1162 0.3309 0.0219 0.2471 :VZZ001: EFG INSIDE SPHERE 1 = 0.779601 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788705 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591510.0137 0.0104 0.5473 1.0442 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0840 -0.3475 0.0107 -0.5231 9.9573 -2.1087 0.0003 -2.3622 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1774 1.5808 0.2037 0.0564 0.3127 0.0101 0.3288 :VZZ002: EFG INSIDE SPHERE 2 = -4.400206 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892869 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0320 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5352 5.6114 -1.1426 0.0056 -0.9325 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0963 0.0965 0.0798 0.1782 0.1357 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.032371 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346773 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3415 0.0406 -1.1519 0.0117 -1.2818 0.0048 -1.3079 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1424 5.3196 0.0073 0.0096 0.1439 0.0019 0.1041 :VZZ004: EFG INSIDE SPHERE 4 = 1.323694 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.915674110 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3341275079 = 26.1806873741 sum_i Sigma_oo(i)*n(i)/2= 81.9618250515 *n/2= 81.948266884 :EORB -0.678266037452 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385082620 Ry :2S 001: 2S -59.310415865 Ry :2PP001: 2P* -51.012530737 Ry :2P 001: 2P -50.095116014 Ry :3S 001: 3S -5.978610917 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 617.003 0.000 0.000 -617.003 :1S 002: 1S -860.212017514 Ry :2S 002: 2S -108.345183556 Ry :2PP002: 2P* -96.701633177 Ry :2P 002: 2P -94.014362400 Ry :3S 002: 3S -13.102597024 Ry :3PP002: 3P* -9.191573836 Ry :3P 002: 3P -8.822537451 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.334 0.000 0.000 97.334 :1S 003: 1S -289.310842669 Ry :2S 003: 2S -29.514886184 Ry :2PP003: 2P* -23.843531743 Ry :2P 003: 2P -23.572496106 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777506914 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.973204 0.000000 14883.115667 14889.088871 :RTO002: 2 39.003061 0.000000 34991.542356 35030.545417 :RTO003: 3 61.134008 0.000000 6037.072168 6098.206176 :RTO004: 4 23.386946 0.000000 439.213047 462.599993 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8236504 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0588587 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878453 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928684 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467733 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8272874 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0589121 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877831 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928944 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467667 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000712 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000546 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000208 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000081 :DIS : CHARGE DISTANCE ( 0.0000712 for atom 1 spin 1) 0.0000387 :BIG check (qbig,qrms,qtot) 0.237D-04 0.327D-04 0.387D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95752 DISTAN 0.0001679 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0003803 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.449D+01 :INFO : Number of Memory Steps 8 Skipping 415 :INFO : Reduction 1.0310 Expected 0.0205 Next 0.0156 All 1.0287 :INFO : Bounds 0.488D-01 0.200D+00 0.641D+01 0.488D-01 :DIRM : MEMORY 8/8 RESCALE 4.486 RED 1.031 PRED 0.021 NEXT 0.016 :INFO : DMIXM and Projections 0.488D-01 0.156D-01 :DIRP : |BROYD|= 0.745D-04 |PRATT|= 0.135D-03 ANGLE= 111.2 DEGREES :DIRB : |BROYD|= 0.163D-03 |PRATT|= 0.789D-03 ANGLE= 131.4 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8272840 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0589147 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877851 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928940 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467642 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.907326 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 173.523 0.000 0.000 173.523 partial forces :FOR003: 3.ATOM 3.025 0.000 0.000 -3.025 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 173.523 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.025 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 173.523000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.025000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE899:899. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39276E+00 :EFG001: EFG = 1.02558 *10**21 V / m**2 V20 TOT/SRF= 0.88818 -0.02263 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51279 0.00000 0.00000 -0.51279 0.00000 0.00000 0.00000 -0.51279 0.00000 0.00000 -0.51279 0.00000 0.00000 0.00000 1.02558 0.00000 0.00000 1.02558 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17758E+00 :EFG002: EFG = -4.39163 *10**21 V / m**2 V20 TOT/SRF= -3.80326 -0.01419 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19581 0.00000 0.00000 2.19581 0.00000 0.00000 0.00000 2.19581 0.00000 0.00000 2.19581 0.00000 0.00000 0.00000 -4.39163 0.00000 0.00000 -4.39163 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10524E+00 :EFG003: EFG = -0.04684 *10**21 V / m**2 V20 TOT/SRF= -0.04057 -0.01091 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02342 0.00000 0.00000 0.02342 0.00000 0.00000 0.00000 0.02342 0.00000 0.00000 0.02342 0.00000 0.00000 0.00000 -0.04684 0.00000 0.00000 -0.04684 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51422E+00 :EFG004: EFG = 1.30455 *10**21 V / m**2 V20 TOT/SRF= 1.12977 -0.01519 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65227 0.00000 0.00000 -0.65227 0.00000 0.00000 0.00000 -0.65227 0.00000 0.00000 -0.65227 0.00000 0.00000 0.00000 1.30455 0.00000 0.00000 1.30455 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 790.471 0.000 0.000 790.471 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.330 0.000 0.000 -100.330 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4168961E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4168961E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901832E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901832E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312551E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312551E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104782E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104782E-01 :DEN : DENSITY INTEGRALS = -7306.531891 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51788 0.20486 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28662 -0.51788 -0.76875 v5,v5c,v5x -0.51997 0.20486 -0.72484 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14893 0.74862 -0.59969 v5,v5c,v5x 0.14893 0.74862 -0.59969 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3150 E(BOTTOM)= 0.070 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4904622 -3.4904622 -3.4840708 -3.4840708 -3.4812935 :EIG00006: -3.4798809 -2.5414978 -2.5387522 -2.1099718 -2.1098079 :EIG00011: -2.1090066 -2.1090063 -2.1086426 -2.1086426 -2.1085641 :EIG00016: -2.1085641 -2.1071771 -2.1071634 -1.3821424 -1.3257626 :EIG00021: -1.1458758 -1.1458758 -1.1418544 -1.1415646 -1.1415646 :EIG00026: -1.1167813 -0.4272040 -0.3423250 -0.0394998 -0.0394998 :EIG00031: -0.0339277 0.0031107 0.0696839 0.0696839 0.1105254 :EIG00036: 0.1570890 0.1959199 0.1959199 0.2387994 0.2829643 :EIG00041: 0.2829643 0.3504593 0.3763304 0.3991071 0.4225491 :EIG00046: 0.4225491 0.4451152 0.4999428 0.6153855 0.6153855 :EIG00051: 0.6699466 0.6775685 0.7194957 0.7197396 0.7792513 :EIG00056: 0.7975449 0.8166820 0.8668256 0.8668256 0.8747817 :EIG00061: 0.8778096 0.8778096 0.9235363 0.9293097 1.0158292 :EIG00066: 1.0246695 1.0246695 1.1679580 1.2417562 1.2549876 :EIG00071: 1.2549876 1.2788487 1.4460741 1.4484764 1.4513653 :EIG00076: 1.4513653 1.4623916 1.4623916 1.5028986 1.5633469 :EIG00081: 1.6045805 1.6794342 1.7255091 1.7284175 1.7284175 :EIG00086: 1.7944246 1.8117941 1.8117941 1.8269483 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181263 0.227239 2.00000000 :BAN00039: 39 0.206541 0.284484 2.00000000 :BAN00040: 40 0.227811 0.285174 2.00000000 :BAN00041: 41 0.262642 0.317361 2.00000000 :BAN00042: 42 0.284839 0.353054 2.00000000 :BAN00043: 43 0.288671 0.387973 2.00000000 :BAN00044: 44 0.291148 0.399114 2.00000000 :BAN00045: 45 0.347829 0.423034 1.91157567 :BAN00046: 46 0.347829 0.423034 1.87315435 :BAN00047: 47 0.377766 0.509069 0.11854841 :BAN00048: 48 0.377965 0.523437 0.09672157 :BAN00049: 49 0.469580 0.615385 0.00000000 :BAN00050: 50 0.469580 0.615385 0.00000000 :BAN00051: 51 0.658863 0.741088 0.00000000 :BAN00052: 52 0.675902 0.760152 0.00000000 :BAN00053: 53 0.716612 0.785602 0.00000000 Energy to separate low and high energystates: -0.11235 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89931 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49466 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059788 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3933 6.4420 6.1893 0.0280 2.1279 4.3142 0.0000 1.3113 1.2537 1.1932 2.4311 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3909 6.0631 -3.4459 0.0731 -0.3786 0.0061 -0.6138 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3030 0.1667 0.3790 0.1997 6.1162 0.3309 0.0219 0.2471 :VZZ001: EFG INSIDE SPHERE 1 = 0.777156 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788702 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591510.0137 0.0104 0.5473 1.0442 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0840 -0.3475 0.0107 -0.5231 9.9573 -2.1087 0.0003 -2.3622 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0868 0.1774 1.5808 0.2037 0.0564 0.3127 0.0101 0.3288 :VZZ002: EFG INSIDE SPHERE 2 = -4.400235 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892869 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0320 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5352 5.6114 -1.1426 0.0056 -0.9325 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0963 0.0965 0.0798 0.1782 0.1357 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.032377 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346777 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3415 0.0406 -1.1519 0.0117 -1.2818 0.0048 -1.3079 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1424 5.3196 0.0072 0.0096 0.1439 0.0019 0.1041 :VZZ004: EFG INSIDE SPHERE 4 = 1.323639 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.915635146 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3341275079 = 26.1806873741 sum_i Sigma_oo(i)*n(i)/2= 81.9618250515 *n/2= 81.948266884 :EORB -0.678266037452 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385083814 Ry :2S 001: 2S -59.310414379 Ry :2PP001: 2P* -51.012529512 Ry :2P 001: 2P -50.095114764 Ry :3S 001: 3S -5.978609175 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 616.980 0.000 0.000 -616.980 :1S 002: 1S -860.212010582 Ry :2S 002: 2S -108.345177755 Ry :2PP002: 2P* -96.701627164 Ry :2P 002: 2P -94.014356416 Ry :3S 002: 3S -13.102593499 Ry :3PP002: 3P* -9.191570310 Ry :3P 002: 3P -8.822533958 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.316 0.000 0.000 97.316 :1S 003: 1S -289.310839128 Ry :2S 003: 2S -29.514885063 Ry :2PP003: 2P* -23.843530349 Ry :2P 003: 2P -23.572494729 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777512719 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.973200 0.000000 14883.116300 14889.089500 :RTO002: 2 39.003015 0.000000 34991.542617 35030.545632 :RTO003: 3 61.134000 0.000000 6037.072168 6098.206168 :RTO004: 4 23.386956 0.000000 439.213045 462.600001 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8236568 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0588541 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878424 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928687 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467773 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8272840 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0589147 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877851 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928940 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467642 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000714 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000510 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000196 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000135 :DIS : CHARGE DISTANCE ( 0.0000714 for atom 1 spin 1) 0.0000389 :BIG check (qbig,qrms,qtot) 0.238D-04 0.321D-04 0.389D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95750 DISTAN 0.0001703 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0003854 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.457D+01 :INFO : Number of Memory Steps 8 Skipping 416 :INFO : Reduction 1.0139 Expected 0.0156 Next 0.0151 All 1.0135 :INFO : Bounds 0.481D-01 0.200D+00 0.663D+01 0.481D-01 :DIRM : MEMORY 8/8 RESCALE 4.567 RED 1.014 PRED 0.016 NEXT 0.015 :INFO : DMIXM and Projections 0.481D-01 0.151D-01 :DIRP : |BROYD|= 0.222D-04 |PRATT|= 0.138D-03 ANGLE= 147.0 DEGREES :DIRB : |BROYD|= 0.819D-04 |PRATT|= 0.789D-03 ANGLE= 165.3 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8272837 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0589146 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877855 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928936 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467644 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.907325 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 173.491 0.000 0.000 173.491 partial forces :FOR003: 3.ATOM 3.014 0.000 0.000 -3.014 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 173.491 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.014 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 173.491000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.014000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE900:900. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39276E+00 :EFG001: EFG = 1.02674 *10**21 V / m**2 V20 TOT/SRF= 0.88919 -0.02263 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51337 0.00000 0.00000 -0.51337 0.00000 0.00000 0.00000 -0.51337 0.00000 0.00000 -0.51337 0.00000 0.00000 0.00000 1.02674 0.00000 0.00000 1.02674 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17758E+00 :EFG002: EFG = -4.39145 *10**21 V / m**2 V20 TOT/SRF= -3.80311 -0.01419 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19573 0.00000 0.00000 2.19573 0.00000 0.00000 0.00000 2.19573 0.00000 0.00000 2.19573 0.00000 0.00000 0.00000 -4.39145 0.00000 0.00000 -4.39145 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10524E+00 :EFG003: EFG = -0.04689 *10**21 V / m**2 V20 TOT/SRF= -0.04061 -0.01091 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02345 0.00000 0.00000 0.02345 0.00000 0.00000 0.00000 0.02345 0.00000 0.00000 0.02345 0.00000 0.00000 0.00000 -0.04689 0.00000 0.00000 -0.04689 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51422E+00 :EFG004: EFG = 1.30456 *10**21 V / m**2 V20 TOT/SRF= 1.12978 -0.01519 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65228 0.00000 0.00000 -0.65228 0.00000 0.00000 0.00000 -0.65228 0.00000 0.00000 -0.65228 0.00000 0.00000 0.00000 1.30456 0.00000 0.00000 1.30456 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 790.454 0.000 0.000 790.454 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.324 0.000 0.000 -100.324 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4169010E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4169010E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901886E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901886E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312553E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312553E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104782E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104782E-01 :DEN : DENSITY INTEGRALS = -7306.531870 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51787 0.20486 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28662 -0.51787 -0.76875 v5,v5c,v5x -0.51997 0.20486 -0.72484 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14893 0.74862 -0.59969 v5,v5c,v5x 0.14893 0.74862 -0.59969 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3150 E(BOTTOM)= 0.070 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4904601 -3.4904601 -3.4840687 -3.4840687 -3.4812966 :EIG00006: -3.4798840 -2.5414987 -2.5387531 -2.1099714 -2.1098075 :EIG00011: -2.1090061 -2.1090059 -2.1086422 -2.1086422 -2.1085637 :EIG00016: -2.1085637 -2.1071768 -2.1071630 -1.3821429 -1.3257630 :EIG00021: -1.1458767 -1.1458767 -1.1418552 -1.1415655 -1.1415655 :EIG00026: -1.1167820 -0.4272034 -0.3423246 -0.0395002 -0.0395002 :EIG00031: -0.0339280 0.0031102 0.0696835 0.0696835 0.1105254 :EIG00036: 0.1570905 0.1959197 0.1959197 0.2388018 0.2829644 :EIG00041: 0.2829644 0.3504579 0.3763292 0.3991098 0.4225489 :EIG00046: 0.4225489 0.4451178 0.4999429 0.6153851 0.6153851 :EIG00051: 0.6699467 0.6775678 0.7194966 0.7197390 0.7792506 :EIG00056: 0.7975444 0.8166813 0.8668253 0.8668253 0.8747812 :EIG00061: 0.8778091 0.8778091 0.9235360 0.9293093 1.0158285 :EIG00066: 1.0246699 1.0246699 1.1679583 1.2417564 1.2549877 :EIG00071: 1.2549877 1.2788484 1.4460747 1.4484766 1.4513654 :EIG00076: 1.4513654 1.4623915 1.4623915 1.5028983 1.5633469 :EIG00081: 1.6045804 1.6794336 1.7255089 1.7284174 1.7284174 :EIG00086: 1.7944240 1.8117942 1.8117942 1.8269478 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181263 0.227240 2.00000000 :BAN00039: 39 0.206541 0.284483 2.00000000 :BAN00040: 40 0.227811 0.285174 2.00000000 :BAN00041: 41 0.262642 0.317362 2.00000000 :BAN00042: 42 0.284839 0.353052 2.00000000 :BAN00043: 43 0.288670 0.387972 2.00000000 :BAN00044: 44 0.291149 0.399117 2.00000000 :BAN00045: 45 0.347829 0.423034 1.91157858 :BAN00046: 46 0.347829 0.423034 1.87315279 :BAN00047: 47 0.377766 0.509069 0.11854999 :BAN00048: 48 0.377964 0.523438 0.09671864 :BAN00049: 49 0.469581 0.615385 0.00000000 :BAN00050: 50 0.469581 0.615385 0.00000000 :BAN00051: 51 0.658862 0.741088 0.00000000 :BAN00052: 52 0.675901 0.760152 0.00000000 :BAN00053: 53 0.716612 0.785602 0.00000000 Energy to separate low and high energystates: -0.11236 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89931 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49466 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059787 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3933 6.4420 6.1893 0.0280 2.1279 4.3142 0.0000 1.3113 1.2537 1.1932 2.4311 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3909 6.0631 -3.4459 0.0731 -0.3786 0.0061 -0.6138 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3030 0.1667 0.3790 0.1997 6.1162 0.3309 0.0219 0.2471 :VZZ001: EFG INSIDE SPHERE 1 = 0.775585 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788702 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591510.0137 0.0104 0.5473 1.0442 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0840 -0.3475 0.0107 -0.5231 9.9573 -2.1087 0.0003 -2.3622 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0868 0.1774 1.5808 0.2037 0.0564 0.3127 0.0101 0.3288 :VZZ002: EFG INSIDE SPHERE 2 = -4.400232 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892869 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0320 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5352 5.6114 -1.1426 0.0056 -0.9325 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0963 0.0965 0.0798 0.1782 0.1357 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.032383 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346777 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3415 0.0406 -1.1519 0.0117 -1.2818 0.0048 -1.3079 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1424 5.3196 0.0072 0.0096 0.1439 0.0019 0.1041 :VZZ004: EFG INSIDE SPHERE 4 = 1.323635 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.915632880 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3341275079 = 26.1806873741 sum_i Sigma_oo(i)*n(i)/2= 81.9618250515 *n/2= 81.948266884 :EORB -0.678266037452 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385084089 Ry :2S 001: 2S -59.310414458 Ry :2PP001: 2P* -51.012529617 Ry :2P 001: 2P -50.095114867 Ry :3S 001: 3S -5.978608857 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 616.972 0.000 0.000 -616.972 :1S 002: 1S -860.212010225 Ry :2S 002: 2S -108.345177374 Ry :2PP002: 2P* -96.701626786 Ry :2P 002: 2P -94.014356038 Ry :3S 002: 3S -13.102593100 Ry :3PP002: 3P* -9.191569911 Ry :3P 002: 3P -8.822533558 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.312 0.000 0.000 97.312 :1S 003: 1S -289.310841365 Ry :2S 003: 2S -29.514886681 Ry :2PP003: 2P* -23.843532036 Ry :2P 003: 2P -23.572496412 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777512900 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.973197 0.000000 14883.116391 14889.089588 :RTO002: 2 39.003007 0.000000 34991.542628 35030.545635 :RTO003: 3 61.134007 0.000000 6037.072184 6098.206191 :RTO004: 4 23.386955 0.000000 439.213045 462.600000 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8236575 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0588535 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878422 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928692 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467771 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8272837 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0589146 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877855 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928936 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467644 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000718 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000505 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000191 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000129 :DIS : CHARGE DISTANCE ( 0.0000718 for atom 1 spin 1) 0.0000386 :BIG check (qbig,qrms,qtot) 0.239D-04 0.321D-04 0.386D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95750 DISTAN 0.0001719 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0003890 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.465D+01 :INFO : Number of Memory Steps 8 Skipping 417 :INFO : Reduction 1.0094 Expected 0.0151 Next 0.0154 All 1.0092 :INFO : Bounds 0.477D-01 0.200D+00 0.649D+01 0.477D-01 :DIRM : MEMORY 8/8 RESCALE 4.653 RED 1.009 PRED 0.015 NEXT 0.015 :INFO : DMIXM and Projections 0.477D-01 0.154D-01 :DIRP : |BROYD|= 0.107D-04 |PRATT|= 0.141D-03 ANGLE= 68.2 DEGREES :DIRB : |BROYD|= 0.333D-04 |PRATT|= 0.790D-03 ANGLE= 53.5 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8272830 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0589153 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877854 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928938 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467641 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.907326 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 173.482 0.000 0.000 173.482 partial forces :FOR003: 3.ATOM 3.012 0.000 0.000 -3.012 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 173.482 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.012 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 173.482000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.012000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE901:901. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39276E+00 :EFG001: EFG = 1.02646 *10**21 V / m**2 V20 TOT/SRF= 0.88894 -0.02263 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.51323 0.00000 0.00000 -0.51323 0.00000 0.00000 0.00000 -0.51323 0.00000 0.00000 -0.51323 0.00000 0.00000 0.00000 1.02646 0.00000 0.00000 1.02646 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17759E+00 :EFG002: EFG = -4.39154 *10**21 V / m**2 V20 TOT/SRF= -3.80318 -0.01419 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19577 0.00000 0.00000 2.19577 0.00000 0.00000 0.00000 2.19577 0.00000 0.00000 2.19577 0.00000 0.00000 0.00000 -4.39154 0.00000 0.00000 -4.39154 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10524E+00 :EFG003: EFG = -0.04687 *10**21 V / m**2 V20 TOT/SRF= -0.04059 -0.01091 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02343 0.00000 0.00000 0.02343 0.00000 0.00000 0.00000 0.02343 0.00000 0.00000 0.02343 0.00000 0.00000 0.00000 -0.04687 0.00000 0.00000 -0.04687 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51422E+00 :EFG004: EFG = 1.30455 *10**21 V / m**2 V20 TOT/SRF= 1.12977 -0.01519 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65227 0.00000 0.00000 -0.65227 0.00000 0.00000 0.00000 -0.65227 0.00000 0.00000 -0.65227 0.00000 0.00000 0.00000 1.30455 0.00000 0.00000 1.30455 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 790.450 0.000 0.000 790.450 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.320 0.000 0.000 -100.320 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4168998E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4168998E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901882E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3901882E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312552E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312552E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104781E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104781E-01 :DEN : DENSITY INTEGRALS = -7306.531901 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51787 0.20486 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28662 -0.51787 -0.76875 v5,v5c,v5x -0.51997 0.20486 -0.72484 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14893 0.74862 -0.59969 v5,v5c,v5x 0.14893 0.74862 -0.59969 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3150 E(BOTTOM)= 0.070 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4904601 -3.4904601 -3.4840687 -3.4840687 -3.4812952 :EIG00006: -3.4798827 -2.5414989 -2.5387533 -2.1099708 -2.1098070 :EIG00011: -2.1090056 -2.1090053 -2.1086417 -2.1086417 -2.1085631 :EIG00016: -2.1085631 -2.1071762 -2.1071624 -1.3821439 -1.3257642 :EIG00021: -1.1458770 -1.1458770 -1.1418554 -1.1415657 -1.1415657 :EIG00026: -1.1167823 -0.4272029 -0.3423243 -0.0395013 -0.0395013 :EIG00031: -0.0339289 0.0031092 0.0696824 0.0696824 0.1105260 :EIG00036: 0.1570907 0.1959204 0.1959204 0.2388020 0.2829650 :EIG00041: 0.2829650 0.3504588 0.3763299 0.3991098 0.4225495 :EIG00046: 0.4225495 0.4451178 0.4999430 0.6153855 0.6153855 :EIG00051: 0.6699469 0.6775677 0.7194968 0.7197389 0.7792503 :EIG00056: 0.7975442 0.8166810 0.8668252 0.8668252 0.8747811 :EIG00061: 0.8778089 0.8778089 0.9235357 0.9293098 1.0158287 :EIG00066: 1.0246700 1.0246700 1.1679583 1.2417566 1.2549877 :EIG00071: 1.2549877 1.2788480 1.4460750 1.4484770 1.4513658 :EIG00076: 1.4513658 1.4623913 1.4623913 1.5028984 1.5633472 :EIG00081: 1.6045804 1.6794336 1.7255093 1.7284175 1.7284175 :EIG00086: 1.7944234 1.8117943 1.8117943 1.8269482 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181264 0.227240 2.00000000 :BAN00039: 39 0.206541 0.284484 2.00000000 :BAN00040: 40 0.227812 0.285175 2.00000000 :BAN00041: 41 0.262643 0.317363 2.00000000 :BAN00042: 42 0.284840 0.353053 2.00000000 :BAN00043: 43 0.288671 0.387973 2.00000000 :BAN00044: 44 0.291150 0.399117 2.00000000 :BAN00045: 45 0.347829 0.423035 1.91157767 :BAN00046: 46 0.347829 0.423035 1.87315262 :BAN00047: 47 0.377766 0.509069 0.11855003 :BAN00048: 48 0.377965 0.523438 0.09671968 :BAN00049: 49 0.469581 0.615385 0.00000000 :BAN00050: 50 0.469581 0.615385 0.00000000 :BAN00051: 51 0.658862 0.741088 0.00000000 :BAN00052: 52 0.675901 0.760152 0.00000000 :BAN00053: 53 0.716612 0.785602 0.00000000 Energy to separate low and high energystates: -0.11236 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89931 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49466 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059784 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3933 6.4420 6.1893 0.0280 2.1279 4.3142 0.0000 1.3113 1.2537 1.1932 2.4311 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3909 6.0631 -3.4459 0.0731 -0.3786 0.0061 -0.6138 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3030 0.1667 0.3790 0.1997 6.1162 0.3309 0.0219 0.2471 :VZZ001: EFG INSIDE SPHERE 1 = 0.776019 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788702 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591510.0137 0.0104 0.5473 1.0442 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0840 -0.3475 0.0107 -0.5231 9.9573 -2.1087 0.0003 -2.3622 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0868 0.1774 1.5808 0.2037 0.0564 0.3127 0.0101 0.3288 :VZZ002: EFG INSIDE SPHERE 2 = -4.400234 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892870 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0320 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5352 5.6114 -1.1426 0.0056 -0.9325 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0963 0.0965 0.0798 0.1782 0.1357 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.032385 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346778 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3415 0.0406 -1.1519 0.0117 -1.2818 0.0048 -1.3079 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1424 5.3196 0.0072 0.0096 0.1439 0.0019 0.1041 :VZZ004: EFG INSIDE SPHERE 4 = 1.323625 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.915622034 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3341275079 = 26.1806873741 sum_i Sigma_oo(i)*n(i)/2= 81.9618250515 *n/2= 81.948266884 :EORB -0.678266037452 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385084200 Ry :2S 001: 2S -59.310414756 Ry :2PP001: 2P* -51.012529911 Ry :2P 001: 2P -50.095115162 Ry :3S 001: 3S -5.978608449 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 616.970 0.000 0.000 -616.970 :1S 002: 1S -860.212009631 Ry :2S 002: 2S -108.345176710 Ry :2PP002: 2P* -96.701626132 Ry :2P 002: 2P -94.014355382 Ry :3S 002: 3S -13.102592500 Ry :3PP002: 3P* -9.191569315 Ry :3P 002: 3P -8.822532966 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.309 0.000 0.000 97.309 :1S 003: 1S -289.310840560 Ry :2S 003: 2S -29.514886335 Ry :2PP003: 2P* -23.843531639 Ry :2P 003: 2P -23.572496018 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777514649 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.973191 0.000000 14883.116343 14889.089534 :RTO002: 2 39.003000 0.000000 34991.542605 35030.545605 :RTO003: 3 61.134004 0.000000 6037.072173 6098.206178 :RTO004: 4 23.386958 0.000000 439.213046 462.600004 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8236602 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0588506 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878426 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928695 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467781 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8272830 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0589153 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877854 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928938 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467641 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000739 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000512 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000189 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000142 :DIS : CHARGE DISTANCE ( 0.0000739 for atom 1 spin 1) 0.0000396 :BIG check (qbig,qrms,qtot) 0.246D-04 0.329D-04 0.396D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95750 DISTAN 0.0001716 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0003881 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.510D+01 :INFO : Number of Memory Steps 8 Skipping 418 :INFO : Reduction 0.9979 Expected 0.0154 Next 0.1418 All 0.9977 :INFO : Bounds 0.478D-01 0.200D+00 0.705D+00 0.478D-01 :DIRM : MEMORY 8/8 RESCALE 5.100 RED 0.998 PRED 0.015 NEXT 0.142 :INFO : DMIXM and Projections 0.478D-01 0.142D+00 :DIRP : |BROYD|= 0.278D-02 |PRATT|= 0.154D-03 ANGLE= 34.3 DEGREES :DIRB : |BROYD|= 0.896D-02 |PRATT|= 0.792D-03 ANGLE= 15.9 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8273165 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0589064 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877594 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929303 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467456 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.907324 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 173.480 0.000 0.000 173.480 partial forces :FOR003: 3.ATOM 3.011 0.000 0.000 -3.011 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 173.480 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.011 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 173.480000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.011000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE902:902. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39269E+00 :EFG001: EFG = 0.90190 *10**21 V / m**2 V20 TOT/SRF= 0.78107 -0.02298 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.45095 0.00000 0.00000 -0.45095 0.00000 0.00000 0.00000 -0.45095 0.00000 0.00000 -0.45095 0.00000 0.00000 0.00000 0.90190 0.00000 0.00000 0.90190 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17756E+00 :EFG002: EFG = -4.41051 *10**21 V / m**2 V20 TOT/SRF= -3.81961 -0.01411 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20525 0.00000 0.00000 2.20525 0.00000 0.00000 0.00000 2.20525 0.00000 0.00000 2.20525 0.00000 0.00000 0.00000 -4.41051 0.00000 0.00000 -4.41051 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10528E+00 :EFG003: EFG = -0.04055 *10**21 V / m**2 V20 TOT/SRF= -0.03512 -0.01083 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02027 0.00000 0.00000 0.02027 0.00000 0.00000 0.00000 0.02027 0.00000 0.00000 0.02027 0.00000 0.00000 0.00000 -0.04055 0.00000 0.00000 -0.04055 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51428E+00 :EFG004: EFG = 1.30269 *10**21 V / m**2 V20 TOT/SRF= 1.12816 -0.01517 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65135 0.00000 0.00000 -0.65135 0.00000 0.00000 0.00000 -0.65135 0.00000 0.00000 -0.65135 0.00000 0.00000 0.00000 1.30269 0.00000 0.00000 1.30269 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 792.060 0.000 0.000 792.060 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.771 0.000 0.000 -100.771 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4163257E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4163257E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3895788E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3895788E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312313E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312313E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104737E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104737E-01 :DEN : DENSITY INTEGRALS = -7306.533334 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51821 0.20491 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28693 -0.51821 -0.76872 v5,v5c,v5x -0.51993 0.20491 -0.72484 :VZERY:v0,v0c,v0x -0.71386 0.00000 -0.71386 v5,v5c,v5x -0.71386 0.00000 -0.71386 :VZERX:v0,v0c,v0x 0.14890 0.74861 -0.59970 v5,v5c,v5x 0.14890 0.74861 -0.59970 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3150 E(BOTTOM)= 0.070 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4906888 -3.4906888 -3.4842977 -3.4842977 -3.4809683 :EIG00006: -3.4795552 -2.5414186 -2.5386730 -2.1100043 -2.1098404 :EIG00011: -2.1090387 -2.1090384 -2.1086731 -2.1086731 -2.1085945 :EIG00016: -2.1085945 -2.1072066 -2.1071928 -1.3820956 -1.3257183 :EIG00021: -1.1457979 -1.1457979 -1.1417854 -1.1414863 -1.1414863 :EIG00026: -1.1167140 -0.4272516 -0.3423502 -0.0394526 -0.0394526 :EIG00031: -0.0338954 0.0031577 0.0697285 0.0697285 0.1105203 :EIG00036: 0.1569352 0.1959432 0.1959432 0.2385474 0.2829598 :EIG00041: 0.2829598 0.3506136 0.3764559 0.3988206 0.4225728 :EIG00046: 0.4225728 0.4448353 0.4999252 0.6154184 0.6154184 :EIG00051: 0.6699454 0.6776399 0.7193932 0.7197949 0.7793139 :EIG00056: 0.7975950 0.8167448 0.8668498 0.8668498 0.8748242 :EIG00061: 0.8778571 0.8778571 0.9235688 0.9293509 1.0158948 :EIG00066: 1.0246379 1.0246379 1.1679257 1.2417449 1.2549796 :EIG00071: 1.2549796 1.2788765 1.4460159 1.4484579 1.4513535 :EIG00076: 1.4513535 1.4624061 1.4624061 1.5029245 1.5633495 :EIG00081: 1.6045929 1.6794969 1.7255252 1.7284262 1.7284262 :EIG00086: 1.7944776 1.8117799 1.8117799 1.8270028 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181217 0.227194 2.00000000 :BAN00039: 39 0.206549 0.284523 2.00000000 :BAN00040: 40 0.227754 0.285173 2.00000000 :BAN00041: 41 0.262574 0.317225 2.00000000 :BAN00042: 42 0.284766 0.353187 2.00000000 :BAN00043: 43 0.288690 0.388088 2.00000000 :BAN00044: 44 0.291088 0.398828 2.00000000 :BAN00045: 45 0.347878 0.423057 1.91124888 :BAN00046: 46 0.347878 0.423057 1.87333331 :BAN00047: 47 0.377835 0.509065 0.11839233 :BAN00048: 48 0.378034 0.523403 0.09703464 :BAN00049: 49 0.469515 0.615418 0.00000000 :BAN00050: 50 0.469515 0.615418 0.00000000 :BAN00051: 51 0.658921 0.741125 0.00000000 :BAN00052: 52 0.675971 0.760188 0.00000000 :BAN00053: 53 0.716613 0.785624 0.00000000 Energy to separate low and high energystates: -0.11231 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89927 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49460 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059904 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3933 6.4421 6.1894 0.0280 2.1279 4.3142 0.0000 1.3103 1.2557 1.1942 2.4292 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4459 0.0731 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3030 0.1667 0.3790 0.1996 6.1162 0.3308 0.0219 0.2471 :VZZ001: EFG INSIDE SPHERE 1 = 0.943953 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788689 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591410.0137 0.0104 0.5472 1.0442 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0840 -0.3476 0.0107 -0.5229 9.9573 -2.1087 0.0003 -2.3625 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1773 1.5808 0.2037 0.0564 0.3126 0.0101 0.3287 :VZZ002: EFG INSIDE SPHERE 2 = -4.399279 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892823 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1837 0.0098 1.9025 3.8054 0.0000 0.0234 0.0320 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1425 0.0056 -0.9326 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0963 0.0965 0.0799 0.1781 0.1357 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.031735 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346782 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3414 0.0406 -1.1519 0.0117 -1.2817 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1424 5.3196 0.0073 0.0096 0.1438 0.0019 0.1041 :VZZ004: EFG INSIDE SPHERE 4 = 1.323924 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.915891746 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3341275079 = 26.1806873741 sum_i Sigma_oo(i)*n(i)/2= 81.9618250515 *n/2= 81.948266884 :EORB -0.678266037452 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385064149 Ry :2S 001: 2S -59.310424591 Ry :2PP001: 2P* -51.012536266 Ry :2P 001: 2P -50.095121847 Ry :3S 001: 3S -5.978650035 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 617.769 0.000 0.000 -617.769 :1S 002: 1S -860.212052348 Ry :2S 002: 2S -108.345216054 Ry :2PP002: 2P* -96.701666172 Ry :2P 002: 2P -94.014395315 Ry :3S 002: 3S -13.102624325 Ry :3PP002: 3P* -9.191601231 Ry :3P 002: 3P -8.822564796 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.636 0.000 0.000 97.636 :1S 003: 1S -289.310647215 Ry :2S 003: 2S -29.514744516 Ry :2PP003: 2P* -23.843384126 Ry :2P 003: 2P -23.572348865 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777486293 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.973545 0.000000 14883.105634 14889.079179 :RTO002: 2 39.003687 0.000000 34991.540859 35030.544547 :RTO003: 3 61.133427 0.000000 6037.070594 6098.204021 :RTO004: 4 23.387021 0.000000 439.213070 462.600091 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8235324 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0589698 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878295 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928232 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467821 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8273165 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0589064 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877594 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929303 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467456 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001339 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000713 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001179 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000542 :DIS : CHARGE DISTANCE ( 0.0001339 for atom 1 spin 1) 0.0000943 :BIG check (qbig,qrms,qtot) 0.446D-04 0.706D-04 0.943D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95710 DISTAN 0.0000580 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0000447 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.462D+01 :INFO : Number of Memory Steps 8 Skipping 419 :INFO : Reduction 0.2526 Expected 0.1418 Next 0.9961 All 0.1281 :INFO : Bounds 0.956D-01 0.200D+00 0.100D+00 0.956D-01 :DIRM : MEMORY 8/8 RESCALE 4.618 RED 0.253 PRED 0.142 NEXT 0.996 :INFO : DMIXM and Projections 0.956D-01 0.996D+00 :DIRP : |BROYD|= 0.955D-04 |PRATT|= 0.944D-04 ANGLE= 9.9 DEGREES :DIRB : |BROYD|= 0.216D-03 |PRATT|= 0.202D-03 ANGLE= 17.3 DEGREES MSEC1 MIXING SCHEME WITH 0.096 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8273025 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0589148 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877653 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929206 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467482 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.907328 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.291 0.000 0.000 174.291 partial forces :FOR003: 3.ATOM 3.135 0.000 0.000 -3.135 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.291 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.135 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.291000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.135000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE903:903. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39270E+00 :EFG001: EFG = 0.90149 *10**21 V / m**2 V20 TOT/SRF= 0.78071 -0.02297 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.45074 0.00000 0.00000 -0.45074 0.00000 0.00000 0.00000 -0.45074 0.00000 0.00000 -0.45074 0.00000 0.00000 0.00000 0.90149 0.00000 0.00000 0.90149 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17756E+00 :EFG002: EFG = -4.41040 *10**21 V / m**2 V20 TOT/SRF= -3.81952 -0.01411 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20520 0.00000 0.00000 2.20520 0.00000 0.00000 0.00000 2.20520 0.00000 0.00000 2.20520 0.00000 0.00000 0.00000 -4.41040 0.00000 0.00000 -4.41040 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10527E+00 :EFG003: EFG = -0.04106 *10**21 V / m**2 V20 TOT/SRF= -0.03556 -0.01084 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02053 0.00000 0.00000 0.02053 0.00000 0.00000 0.00000 0.02053 0.00000 0.00000 0.02053 0.00000 0.00000 0.00000 -0.04106 0.00000 0.00000 -0.04106 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51427E+00 :EFG004: EFG = 1.30286 *10**21 V / m**2 V20 TOT/SRF= 1.12831 -0.01518 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65143 0.00000 0.00000 -0.65143 0.00000 0.00000 0.00000 -0.65143 0.00000 0.00000 -0.65143 0.00000 0.00000 0.00000 1.30286 0.00000 0.00000 1.30286 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 791.742 0.000 0.000 791.742 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.627 0.000 0.000 -100.627 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4163162E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4163162E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3895840E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3895840E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312334E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312334E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104750E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104750E-01 :DEN : DENSITY INTEGRALS = -7306.533617 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51819 0.20489 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28691 -0.51819 -0.76872 v5,v5c,v5x -0.51994 0.20489 -0.72484 :VZERY:v0,v0c,v0x -0.71386 0.00000 -0.71386 v5,v5c,v5x -0.71386 0.00000 -0.71386 :VZERX:v0,v0c,v0x 0.14890 0.74861 -0.59970 v5,v5c,v5x 0.14890 0.74861 -0.59970 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3150 E(BOTTOM)= 0.070 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4906786 -3.4906786 -3.4842874 -3.4842874 -3.4809550 :EIG00006: -3.4795419 -2.5414365 -2.5386909 -2.1099921 -2.1098282 :EIG00011: -2.1090266 -2.1090263 -2.1086610 -2.1086610 -2.1085824 :EIG00016: -2.1085824 -2.1071945 -2.1071807 -1.3821057 -1.3257276 :EIG00021: -1.1458151 -1.1458151 -1.1418021 -1.1415036 -1.1415036 :EIG00026: -1.1167301 -0.4272407 -0.3423418 -0.0394629 -0.0394629 :EIG00031: -0.0339031 0.0031483 0.0697190 0.0697190 0.1105279 :EIG00036: 0.1569443 0.1959548 0.1959548 0.2385593 0.2829711 :EIG00041: 0.2829711 0.3506254 0.3764641 0.3988316 0.4225838 :EIG00046: 0.4225838 0.4448459 0.4999268 0.6154246 0.6154246 :EIG00051: 0.6699474 0.6776341 0.7193978 0.7197903 0.7793000 :EIG00056: 0.7975839 0.8167311 0.8668413 0.8668413 0.8748175 :EIG00061: 0.8778467 0.8778467 0.9235645 0.9293549 1.0158923 :EIG00066: 1.0246399 1.0246399 1.1679252 1.2417478 1.2549799 :EIG00071: 1.2549799 1.2788688 1.4460234 1.4484648 1.4513579 :EIG00076: 1.4513579 1.4624041 1.4624041 1.5029208 1.5633530 :EIG00081: 1.6045903 1.6794926 1.7255249 1.7284261 1.7284261 :EIG00086: 1.7944645 1.8117812 1.8117812 1.8270046 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181227 0.227202 2.00000000 :BAN00039: 39 0.206560 0.284532 2.00000000 :BAN00040: 40 0.227765 0.285179 2.00000000 :BAN00041: 41 0.262584 0.317237 2.00000000 :BAN00042: 42 0.284778 0.353199 2.00000000 :BAN00043: 43 0.288701 0.388096 2.00000000 :BAN00044: 44 0.291096 0.398839 2.00000000 :BAN00045: 45 0.347890 0.423068 1.91124729 :BAN00046: 46 0.347890 0.423068 1.87332656 :BAN00047: 47 0.377847 0.509072 0.11839834 :BAN00048: 48 0.378046 0.523410 0.09704316 :BAN00049: 49 0.469526 0.615425 0.00000000 :BAN00050: 50 0.469526 0.615425 0.00000000 :BAN00051: 51 0.658914 0.741122 0.00000000 :BAN00052: 52 0.675965 0.760182 0.00000000 :BAN00053: 53 0.716617 0.785618 0.00000000 Energy to separate low and high energystates: -0.11232 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89928 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49451 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.060551 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3933 6.4420 6.1901 0.0280 2.1279 4.3142 0.0000 1.3080 1.2592 1.1953 2.4275 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4459 0.0731 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3030 0.1666 0.3789 0.1997 6.1170 0.3308 0.0219 0.2470 :VZZ001: EFG INSIDE SPHERE 1 = 1.168148 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788302 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591010.0138 0.0104 0.5471 1.0439 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0840 -0.3475 0.0107 -0.5229 9.9573 -2.1087 0.0003 -2.3625 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1773 1.5803 0.2037 0.0565 0.3126 0.0101 0.3287 :VZZ002: EFG INSIDE SPHERE 2 = -4.390805 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892823 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1837 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1425 0.0056 -0.9326 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0961 0.0965 0.0798 0.1781 0.1358 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.031478 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346769 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3414 0.0406 -1.1519 0.0117 -1.2818 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1426 5.3196 0.0073 0.0096 0.1440 0.0019 0.1042 :VZZ004: EFG INSIDE SPHERE 4 = 1.324722 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.916450764 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.296924628 = 26.1753116919 sum_i Sigma_oo(i)*n(i)/2= 81.9281258805 *n/2= 81.9179703227 :EORB -0.679281247652 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385059770 Ry :2S 001: 2S -59.310417764 Ry :2PP001: 2P* -51.012529741 Ry :2P 001: 2P -50.095115292 Ry :3S 001: 3S -5.978639091 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 617.593 0.000 0.000 -617.593 :1S 002: 1S -860.212037215 Ry :2S 002: 2S -108.345201646 Ry :2PP002: 2P* -96.701651625 Ry :2P 002: 2P -94.014380789 Ry :3S 002: 3S -13.102611974 Ry :3PP002: 3P* -9.191588906 Ry :3P 002: 3P -8.822552513 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.543 0.000 0.000 97.543 :1S 003: 1S -289.310681698 Ry :2S 003: 2S -29.514772143 Ry :2PP003: 2P* -23.843412526 Ry :2P 003: 2P -23.572377215 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777488806 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.973288 0.000000 14883.106730 14889.080018 :RTO002: 2 39.003564 0.000000 34991.541085 35030.544649 :RTO003: 3 61.133406 0.000000 6037.070763 6098.204169 :RTO004: 4 23.386998 0.000000 439.213060 462.600058 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8230379 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0596173 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7874425 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928231 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467691 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8273025 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0589148 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877653 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929206 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467482 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004936 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003023 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001052 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000314 :DIS : CHARGE DISTANCE ( 0.0004936 for atom 1 spin 1) 0.0002331 :BIG check (qbig,qrms,qtot) 0.165D-03 0.208D-03 0.233D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95711 DISTAN 0.0001293 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0003092 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.462D+01 :INFO : Number of Memory Steps 8 Skipping 420 :INFO : Reduction 5.1397 Expected 0.9961 Next 0.1490 All 6.2066 :INFO : Bounds 0.478D-01 0.200D+00 0.671D+00 0.478D-01 :DIRM : MEMORY 8/8 RESCALE 4.623 RED 5.140 PRED 0.996 NEXT 0.149 :INFO : DMIXM and Projections 0.478D-01 0.149D+00 :DIRP : |BROYD|= 0.177D-03 |PRATT|= 0.105D-03 ANGLE= 48.0 DEGREES :DIRB : |BROYD|= 0.721D-03 |PRATT|= 0.628D-03 ANGLE= 33.4 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8273046 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0589141 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877628 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929216 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467493 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.909127 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.149 0.000 0.000 174.149 partial forces :FOR003: 3.ATOM 3.084 0.000 0.000 -3.084 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.149 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.084 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.149000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.084000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE904:904. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39270E+00 :EFG001: EFG = 0.91167 *10**21 V / m**2 V20 TOT/SRF= 0.78953 -0.02295 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.45584 0.00000 0.00000 -0.45584 0.00000 0.00000 0.00000 -0.45584 0.00000 0.00000 -0.45584 0.00000 0.00000 0.00000 0.91167 0.00000 0.00000 0.91167 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17756E+00 :EFG002: EFG = -4.40887 *10**21 V / m**2 V20 TOT/SRF= -3.81819 -0.01412 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20443 0.00000 0.00000 2.20443 0.00000 0.00000 0.00000 2.20443 0.00000 0.00000 2.20443 0.00000 0.00000 0.00000 -4.40887 0.00000 0.00000 -4.40887 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10527E+00 :EFG003: EFG = -0.04130 *10**21 V / m**2 V20 TOT/SRF= -0.03577 -0.01084 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02065 0.00000 0.00000 0.02065 0.00000 0.00000 0.00000 0.02065 0.00000 0.00000 0.02065 0.00000 0.00000 0.00000 -0.04130 0.00000 0.00000 -0.04130 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51427E+00 :EFG004: EFG = 1.30292 *10**21 V / m**2 V20 TOT/SRF= 1.12836 -0.01518 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65146 0.00000 0.00000 -0.65146 0.00000 0.00000 0.00000 -0.65146 0.00000 0.00000 -0.65146 0.00000 0.00000 0.00000 1.30292 0.00000 0.00000 1.30292 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 791.747 0.000 0.000 791.747 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.659 0.000 0.000 -100.659 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4163639E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4163639E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3896310E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3896310E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312343E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312343E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104748E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104748E-01 :DEN : DENSITY INTEGRALS = -7306.533491 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51817 0.20490 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28689 -0.51817 -0.76872 v5,v5c,v5x -0.51994 0.20490 -0.72484 :VZERY:v0,v0c,v0x -0.71386 0.00000 -0.71386 v5,v5c,v5x -0.71386 0.00000 -0.71386 :VZERX:v0,v0c,v0x 0.14891 0.74861 -0.59970 v5,v5c,v5x 0.14891 0.74861 -0.59970 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3150 E(BOTTOM)= 0.070 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4906601 -3.4906601 -3.4842689 -3.4842689 -3.4809826 :EIG00006: -3.4795695 -2.5414357 -2.5386901 -2.1099967 -2.1098328 :EIG00011: -2.1090311 -2.1090308 -2.1086657 -2.1086657 -2.1085871 :EIG00016: -2.1085871 -2.1071993 -2.1071856 -1.3821044 -1.3257262 :EIG00021: -1.1458144 -1.1458144 -1.1418009 -1.1415029 -1.1415029 :EIG00026: -1.1167290 -0.4272420 -0.3423440 -0.0394615 -0.0394615 :EIG00031: -0.0339017 0.0031493 0.0697204 0.0697204 0.1105255 :EIG00036: 0.1569543 0.1959498 0.1959498 0.2385777 0.2829678 :EIG00041: 0.2829678 0.3506110 0.3764528 0.3988539 0.4225795 :EIG00046: 0.4225795 0.4448681 0.4999278 0.6154204 0.6154204 :EIG00051: 0.6699465 0.6776312 0.7194054 0.7197878 0.7793007 :EIG00056: 0.7975845 0.8167316 0.8668429 0.8668429 0.8748167 :EIG00061: 0.8778471 0.8778471 0.9235639 0.9293506 1.0158881 :EIG00066: 1.0246416 1.0246416 1.1679284 1.2417474 1.2549804 :EIG00071: 1.2549804 1.2788698 1.4460254 1.4484630 1.4513575 :EIG00076: 1.4513575 1.4624039 1.4624039 1.5029204 1.5633515 :EIG00081: 1.6045905 1.6794895 1.7255239 1.7284255 1.7284255 :EIG00086: 1.7944662 1.8117818 1.8117818 1.8269996 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181227 0.227203 2.00000000 :BAN00039: 39 0.206556 0.284527 2.00000000 :BAN00040: 40 0.227767 0.285178 2.00000000 :BAN00041: 41 0.262587 0.317247 2.00000000 :BAN00042: 42 0.284781 0.353186 2.00000000 :BAN00043: 43 0.288698 0.388085 2.00000000 :BAN00044: 44 0.291097 0.398861 2.00000000 :BAN00045: 45 0.347884 0.423064 1.91127424 :BAN00046: 46 0.347884 0.423064 1.87330906 :BAN00047: 47 0.377840 0.509071 0.11840614 :BAN00048: 48 0.378039 0.523412 0.09701513 :BAN00049: 49 0.469530 0.615420 0.00000000 :BAN00050: 50 0.469530 0.615420 0.00000000 :BAN00051: 51 0.658912 0.741121 0.00000000 :BAN00052: 52 0.675963 0.760181 0.00000000 :BAN00053: 53 0.716615 0.785619 0.00000000 Energy to separate low and high energystates: -0.11232 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89928 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49451 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.060539 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3933 6.4420 6.1901 0.0280 2.1279 4.3142 0.0000 1.3081 1.2591 1.1953 2.4277 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4459 0.0731 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3030 0.1666 0.3789 0.1997 6.1169 0.3308 0.0219 0.2470 :VZZ001: EFG INSIDE SPHERE 1 = 1.154169 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788313 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591010.0138 0.0104 0.5471 1.0440 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0840 -0.3475 0.0107 -0.5229 9.9573 -2.1087 0.0003 -2.3625 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1773 1.5804 0.2037 0.0565 0.3126 0.0101 0.3287 :VZZ002: EFG INSIDE SPHERE 2 = -4.390891 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892821 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1837 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1425 0.0056 -0.9326 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0961 0.0965 0.0798 0.1781 0.1358 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.031517 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346768 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3414 0.0406 -1.1519 0.0117 -1.2818 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1426 5.3196 0.0073 0.0096 0.1440 0.0019 0.1042 :VZZ004: EFG INSIDE SPHERE 4 = 1.324749 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.916465085 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.296924628 = 26.1753116919 sum_i Sigma_oo(i)*n(i)/2= 81.9281258805 *n/2= 81.9179703227 :EORB -0.679281247652 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385055263 Ry :2S 001: 2S -59.310412467 Ry :2PP001: 2P* -51.012524486 Ry :2P 001: 2P -50.095110034 Ry :3S 001: 3S -5.978635750 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 617.603 0.000 0.000 -617.603 :1S 002: 1S -860.212043169 Ry :2S 002: 2S -108.345207361 Ry :2PP002: 2P* -96.701657383 Ry :2P 002: 2P -94.014386541 Ry :3S 002: 3S -13.102616819 Ry :3PP002: 3P* -9.191593723 Ry :3P 002: 3P -8.822557307 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.560 0.000 0.000 97.560 :1S 003: 1S -289.310685111 Ry :2S 003: 2S -29.514773288 Ry :2PP003: 2P* -23.843413917 Ry :2P 003: 2P -23.572378591 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777488541 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.973283 0.000000 14883.106998 14889.080281 :RTO002: 2 39.003612 0.000000 34991.541097 35030.544709 :RTO003: 3 61.133408 0.000000 6037.070830 6098.204238 :RTO004: 4 23.386999 0.000000 439.213062 462.600061 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8230450 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0596054 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7874534 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928213 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467684 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8273046 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0589141 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877628 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929216 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467493 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004840 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002916 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001042 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000329 :DIS : CHARGE DISTANCE ( 0.0004840 for atom 1 spin 1) 0.0002282 :BIG check (qbig,qrms,qtot) 0.161D-03 0.203D-03 0.228D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95714 DISTAN 0.0001180 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0002809 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.463D+01 :INFO : Number of Memory Steps 8 Skipping 421 :INFO : Reduction 0.9105 Expected 0.1490 Next 0.1275 All 0.9085 :INFO : Bounds 0.526D-01 0.200D+00 0.784D+00 0.526D-01 :DIRM : MEMORY 8/8 RESCALE 4.630 RED 0.910 PRED 0.149 NEXT 0.128 :INFO : DMIXM and Projections 0.526D-01 0.128D+00 :DIRP : |BROYD|= 0.235D-03 |PRATT|= 0.106D-03 ANGLE= 104.1 DEGREES :DIRB : |BROYD|= 0.102D-02 |PRATT|= 0.628D-03 ANGLE= 142.3 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8272878 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0589185 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877820 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929069 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467487 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.909126 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.144 0.000 0.000 174.144 partial forces :FOR003: 3.ATOM 3.099 0.000 0.000 -3.099 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.144 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.099 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.144000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.099000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE905:905. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39272E+00 :EFG001: EFG = 0.89870 *10**21 V / m**2 V20 TOT/SRF= 0.77830 -0.02297 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.44935 0.00000 0.00000 -0.44935 0.00000 0.00000 0.00000 -0.44935 0.00000 0.00000 -0.44935 0.00000 0.00000 0.00000 0.89870 0.00000 0.00000 0.89870 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17758E+00 :EFG002: EFG = -4.41071 *10**21 V / m**2 V20 TOT/SRF= -3.81978 -0.01412 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20535 0.00000 0.00000 2.20535 0.00000 0.00000 0.00000 2.20535 0.00000 0.00000 2.20535 0.00000 0.00000 0.00000 -4.41071 0.00000 0.00000 -4.41071 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10526E+00 :EFG003: EFG = -0.04228 *10**21 V / m**2 V20 TOT/SRF= -0.03662 -0.01084 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02114 0.00000 0.00000 0.02114 0.00000 0.00000 0.00000 0.02114 0.00000 0.00000 0.02114 0.00000 0.00000 0.00000 -0.04228 0.00000 0.00000 -0.04228 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51425E+00 :EFG004: EFG = 1.30330 *10**21 V / m**2 V20 TOT/SRF= 1.12869 -0.01519 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65165 0.00000 0.00000 -0.65165 0.00000 0.00000 0.00000 -0.65165 0.00000 0.00000 -0.65165 0.00000 0.00000 0.00000 1.30330 0.00000 0.00000 1.30330 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 791.319 0.000 0.000 791.319 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.419 0.000 0.000 -100.419 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4163087E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4163087E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3895839E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3895839E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312369E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312369E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104774E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104774E-01 :DEN : DENSITY INTEGRALS = -7306.533438 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51818 0.20488 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28690 -0.51818 -0.76872 v5,v5c,v5x -0.51996 0.20488 -0.72484 :VZERY:v0,v0c,v0x -0.71386 0.00000 -0.71386 v5,v5c,v5x -0.71386 0.00000 -0.71386 :VZERX:v0,v0c,v0x 0.14891 0.74861 -0.59970 v5,v5c,v5x 0.14891 0.74861 -0.59970 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3150 E(BOTTOM)= 0.070 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4906897 -3.4906897 -3.4842987 -3.4842987 -3.4809511 :EIG00006: -3.4795381 -2.5414587 -2.5387131 -2.1099684 -2.1098045 :EIG00011: -2.1090029 -2.1090027 -2.1086371 -2.1086371 -2.1085585 :EIG00016: -2.1085585 -2.1071705 -2.1071568 -1.3821214 -1.3257427 :EIG00021: -1.1458365 -1.1458365 -1.1418228 -1.1415250 -1.1415250 :EIG00026: -1.1167505 -0.4272254 -0.3423286 -0.0394789 -0.0394789 :EIG00031: -0.0339153 0.0031336 0.0697039 0.0697039 0.1105355 :EIG00036: 0.1569464 0.1959623 0.1959623 0.2385559 0.2829809 :EIG00041: 0.2829809 0.3506298 0.3764666 0.3988231 0.4225884 :EIG00046: 0.4225884 0.4448361 0.4999271 0.6154281 0.6154281 :EIG00051: 0.6699497 0.6776252 0.7193957 0.7197847 0.7792826 :EIG00056: 0.7975695 0.8167142 0.8668299 0.8668299 0.8748094 :EIG00061: 0.8778335 0.8778335 0.9235581 0.9293569 1.0158890 :EIG00066: 1.0246415 1.0246415 1.1679215 1.2417514 1.2549800 :EIG00071: 1.2549800 1.2788597 1.4460301 1.4484749 1.4513605 :EIG00076: 1.4513605 1.4624008 1.4624008 1.5029147 1.5633563 :EIG00081: 1.6045857 1.6794863 1.7255221 1.7284252 1.7284252 :EIG00086: 1.7944455 1.8117823 1.8117823 1.8270057 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181237 0.227210 2.00000000 :BAN00039: 39 0.206567 0.284535 2.00000000 :BAN00040: 40 0.227771 0.285183 2.00000000 :BAN00041: 41 0.262591 0.317236 2.00000000 :BAN00042: 42 0.284780 0.353203 2.00000000 :BAN00043: 43 0.288704 0.388098 2.00000000 :BAN00044: 44 0.291105 0.398830 2.00000000 :BAN00045: 45 0.347892 0.423073 1.91122998 :BAN00046: 46 0.347892 0.423073 1.87332734 :BAN00047: 47 0.377849 0.509073 0.11839675 :BAN00048: 48 0.378048 0.523413 0.09704593 :BAN00049: 49 0.469523 0.615428 0.00000000 :BAN00050: 50 0.469523 0.615428 0.00000000 :BAN00051: 51 0.658905 0.741116 0.00000000 :BAN00052: 52 0.675957 0.760173 0.00000000 :BAN00053: 53 0.716622 0.785609 0.00000000 Energy to separate low and high energystates: -0.11234 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89928 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49451 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.060601 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3933 6.4420 6.1901 0.0280 2.1278 4.3142 0.0000 1.3080 1.2593 1.1954 2.4275 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3909 6.0631 -3.4459 0.0731 -0.3787 0.0061 -0.6138 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3030 0.1666 0.3789 0.1997 6.1170 0.3308 0.0219 0.2470 :VZZ001: EFG INSIDE SPHERE 1 = 1.172816 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788256 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591010.0138 0.0104 0.5471 1.0439 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0840 -0.3475 0.0107 -0.5229 9.9573 -2.1087 0.0003 -2.3625 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1773 1.5803 0.2037 0.0565 0.3126 0.0101 0.3287 :VZZ002: EFG INSIDE SPHERE 2 = -4.390550 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892838 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1837 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5352 5.6114 -1.1425 0.0056 -0.9326 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0961 0.0965 0.0798 0.1782 0.1358 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.031500 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346769 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3415 0.0406 -1.1519 0.0117 -1.2818 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1426 5.3196 0.0073 0.0096 0.1440 0.0019 0.1042 :VZZ004: EFG INSIDE SPHERE 4 = 1.324579 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.916479071 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.296924628 = 26.1753116919 sum_i Sigma_oo(i)*n(i)/2= 81.9281258805 *n/2= 81.9179703227 :EORB -0.679281247652 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385090660 Ry :2S 001: 2S -59.310440612 Ry :2PP001: 2P* -51.012553626 Ry :2P 001: 2P -50.095139077 Ry :3S 001: 3S -5.978646512 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 617.361 0.000 0.000 -617.361 :1S 002: 1S -860.212003728 Ry :2S 002: 2S -108.345170920 Ry :2PP002: 2P* -96.701620381 Ry :2P 002: 2P -94.014349618 Ry :3S 002: 3S -13.102587656 Ry :3PP002: 3P* -9.191564638 Ry :3P 002: 3P -8.822528363 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.406 0.000 0.000 97.406 :1S 003: 1S -289.310716258 Ry :2S 003: 2S -29.514802448 Ry :2PP003: 2P* -23.843443310 Ry :2P 003: 2P -23.572407968 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777493849 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.973236 0.000000 14883.109352 14889.082588 :RTO002: 2 39.003220 0.000000 34991.541827 35030.545048 :RTO003: 3 61.133535 0.000000 6037.070964 6098.204498 :RTO004: 4 23.386972 0.000000 439.213043 462.600015 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8230017 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0596669 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7873965 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928377 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467689 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8272878 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0589185 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877820 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929069 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467487 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005469 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003581 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000837 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000172 :DIS : CHARGE DISTANCE ( 0.0005469 for atom 1 spin 1) 0.0002515 :BIG check (qbig,qrms,qtot) 0.182D-03 0.233D-03 0.251D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95708 DISTAN 0.0001312 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0003265 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.465D+01 :INFO : Number of Memory Steps 8 Skipping 422 :INFO : Reduction 1.1376 Expected 0.1275 Next 0.1077 All 1.1608 :INFO : Bounds 0.453D-01 0.200D+00 0.929D+00 0.453D-01 :DIRM : MEMORY 8/8 RESCALE 4.647 RED 1.138 PRED 0.128 NEXT 0.108 :INFO : DMIXM and Projections 0.453D-01 0.108D+00 :DIRP : |BROYD|= 0.998D-04 |PRATT|= 0.102D-03 ANGLE= 84.6 DEGREES :DIRB : |BROYD|= 0.273D-03 |PRATT|= 0.628D-03 ANGLE= 43.1 DEGREES MSEC1 MIXING SCHEME WITH 0.045 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8272890 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0589159 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877821 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929074 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467501 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.909137 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 173.958 0.000 0.000 173.958 partial forces :FOR003: 3.ATOM 3.013 0.000 0.000 -3.013 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 173.958 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.013 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 173.958000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.013000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE906:906. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39273E+00 :EFG001: EFG = 0.90213 *10**21 V / m**2 V20 TOT/SRF= 0.78127 -0.02296 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.45106 0.00000 0.00000 -0.45106 0.00000 0.00000 0.00000 -0.45106 0.00000 0.00000 -0.45106 0.00000 0.00000 0.00000 0.90213 0.00000 0.00000 0.90213 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17758E+00 :EFG002: EFG = -4.41026 *10**21 V / m**2 V20 TOT/SRF= -3.81940 -0.01412 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20513 0.00000 0.00000 2.20513 0.00000 0.00000 0.00000 2.20513 0.00000 0.00000 2.20513 0.00000 0.00000 0.00000 -4.41026 0.00000 0.00000 -4.41026 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10526E+00 :EFG003: EFG = -0.04183 *10**21 V / m**2 V20 TOT/SRF= -0.03623 -0.01084 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02092 0.00000 0.00000 0.02092 0.00000 0.00000 0.00000 0.02092 0.00000 0.00000 0.02092 0.00000 0.00000 0.00000 -0.04183 0.00000 0.00000 -0.04183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51425E+00 :EFG004: EFG = 1.30310 *10**21 V / m**2 V20 TOT/SRF= 1.12852 -0.01519 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65155 0.00000 0.00000 -0.65155 0.00000 0.00000 0.00000 -0.65155 0.00000 0.00000 -0.65155 0.00000 0.00000 0.00000 1.30310 0.00000 0.00000 1.30310 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 791.320 0.000 0.000 791.320 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.399 0.000 0.000 -100.399 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4163142E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4163142E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3895928E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3895928E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312366E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312366E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104767E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104767E-01 :DEN : DENSITY INTEGRALS = -7306.533503 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51817 0.20487 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28689 -0.51817 -0.76872 v5,v5c,v5x -0.51996 0.20487 -0.72484 :VZERY:v0,v0c,v0x -0.71386 0.00000 -0.71386 v5,v5c,v5x -0.71386 0.00000 -0.71386 :VZERX:v0,v0c,v0x 0.14891 0.74861 -0.59970 v5,v5c,v5x 0.14891 0.74861 -0.59970 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3150 E(BOTTOM)= 0.070 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4906799 -3.4906799 -3.4842889 -3.4842889 -3.4809571 :EIG00006: -3.4795440 -2.5414607 -2.5387151 -2.1099673 -2.1098035 :EIG00011: -2.1090018 -2.1090015 -2.1086361 -2.1086361 -2.1085576 :EIG00016: -2.1085576 -2.1071696 -2.1071559 -1.3821224 -1.3257437 :EIG00021: -1.1458385 -1.1458385 -1.1418244 -1.1415271 -1.1415271 :EIG00026: -1.1167520 -0.4272234 -0.3423276 -0.0394799 -0.0394799 :EIG00031: -0.0339160 0.0031324 0.0697029 0.0697029 0.1105368 :EIG00036: 0.1569527 0.1959636 0.1959636 0.2385661 0.2829825 :EIG00041: 0.2829825 0.3506279 0.3764649 0.3988343 0.4225899 :EIG00046: 0.4225899 0.4448473 0.4999283 0.6154282 0.6154282 :EIG00051: 0.6699509 0.6776239 0.7194004 0.7197835 0.7792808 :EIG00056: 0.7975686 0.8167123 0.8668297 0.8668297 0.8748086 :EIG00061: 0.8778326 0.8778326 0.9235575 0.9293571 1.0158877 :EIG00066: 1.0246430 1.0246430 1.1679235 1.2417524 1.2549805 :EIG00071: 1.2549805 1.2788584 1.4460326 1.4484758 1.4513622 :EIG00076: 1.4513622 1.4624007 1.4624007 1.5029149 1.5633572 :EIG00081: 1.6045863 1.6794855 1.7255241 1.7284258 1.7284258 :EIG00086: 1.7944449 1.8117834 1.8117834 1.8270061 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181240 0.227212 2.00000000 :BAN00039: 39 0.206569 0.284536 2.00000000 :BAN00040: 40 0.227775 0.285184 2.00000000 :BAN00041: 41 0.262594 0.317242 2.00000000 :BAN00042: 42 0.284785 0.353201 2.00000000 :BAN00043: 43 0.288706 0.388097 2.00000000 :BAN00044: 44 0.291108 0.398842 2.00000000 :BAN00045: 45 0.347893 0.423074 1.91123971 :BAN00046: 46 0.347893 0.423074 1.87331969 :BAN00047: 47 0.377850 0.509075 0.11840190 :BAN00048: 48 0.378049 0.523415 0.09703870 :BAN00049: 49 0.469528 0.615428 0.00000000 :BAN00050: 50 0.469528 0.615428 0.00000000 :BAN00051: 51 0.658904 0.741116 0.00000000 :BAN00052: 52 0.675955 0.760173 0.00000000 :BAN00053: 53 0.716623 0.785609 0.00000000 Energy to separate low and high energystates: -0.11234 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89929 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49451 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.060579 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3933 6.4420 6.1901 0.0280 2.1279 4.3141 0.0000 1.3080 1.2592 1.1954 2.4275 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3909 6.0631 -3.4459 0.0731 -0.3787 0.0061 -0.6138 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3030 0.1666 0.3789 0.1997 6.1170 0.3308 0.0219 0.2470 :VZZ001: EFG INSIDE SPHERE 1 = 1.168097 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788264 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591010.0138 0.0104 0.5471 1.0439 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0840 -0.3475 0.0107 -0.5229 9.9573 -2.1087 0.0003 -2.3625 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1773 1.5803 0.2037 0.0565 0.3126 0.0101 0.3287 :VZZ002: EFG INSIDE SPHERE 2 = -4.390698 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892840 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1837 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5352 5.6114 -1.1425 0.0056 -0.9326 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0961 0.0965 0.0798 0.1782 0.1358 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.031525 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346770 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3415 0.0406 -1.1519 0.0117 -1.2818 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1426 5.3196 0.0073 0.0096 0.1440 0.0019 0.1042 :VZZ004: EFG INSIDE SPHERE 4 = 1.324569 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.916370624 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.296924628 = 26.1753116919 sum_i Sigma_oo(i)*n(i)/2= 81.9281258805 *n/2= 81.9179703227 :EORB -0.679281247652 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385082787 Ry :2S 001: 2S -59.310436866 Ry :2PP001: 2P* -51.012549511 Ry :2P 001: 2P -50.095134996 Ry :3S 001: 3S -5.978641986 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 617.365 0.000 0.000 -617.365 :1S 002: 1S -860.212006676 Ry :2S 002: 2S -108.345172201 Ry :2PP002: 2P* -96.701621959 Ry :2P 002: 2P -94.014351155 Ry :3S 002: 3S -13.102586578 Ry :3PP002: 3P* -9.191563589 Ry :3P 002: 3P -8.822527294 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.396 0.000 0.000 97.396 :1S 003: 1S -289.310724776 Ry :2S 003: 2S -29.514807552 Ry :2PP003: 2P* -23.843448796 Ry :2P 003: 2P -23.572413431 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777497347 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.973213 0.000000 14883.108524 14889.081737 :RTO002: 2 39.003204 0.000000 34991.541379 35030.544582 :RTO003: 3 61.133555 0.000000 6037.070976 6098.204531 :RTO004: 4 23.386976 0.000000 439.213050 462.600026 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8230240 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0596453 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7874040 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928402 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467696 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8272890 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0589159 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877821 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929074 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467501 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005314 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003491 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000798 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000174 :DIS : CHARGE DISTANCE ( 0.0005314 for atom 1 spin 1) 0.0002445 :BIG check (qbig,qrms,qtot) 0.177D-03 0.227D-03 0.244D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95713 DISTAN 0.0001285 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0003156 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.466D+01 :INFO : Number of Memory Steps 8 Skipping 423 :INFO : Reduction 0.9729 Expected 0.1077 Next 0.1022 All 0.9669 :INFO : Bounds 0.468D-01 0.200D+00 0.978D+00 0.468D-01 :DIRM : MEMORY 8/8 RESCALE 4.662 RED 0.973 PRED 0.108 NEXT 0.102 :INFO : DMIXM and Projections 0.468D-01 0.102D+00 :DIRP : |BROYD|= 0.216D-03 |PRATT|= 0.103D-03 ANGLE= 78.2 DEGREES :DIRB : |BROYD|= 0.355D-03 |PRATT|= 0.628D-03 ANGLE= 111.7 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8272852 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0589230 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877806 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929057 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467481 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.909132 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 173.955 0.000 0.000 173.955 partial forces :FOR003: 3.ATOM 3.003 0.000 0.000 -3.003 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 173.955 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.003 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 173.955000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.003000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE907:907. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39272E+00 :EFG001: EFG = 0.89964 *10**21 V / m**2 V20 TOT/SRF= 0.77912 -0.02297 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.44982 0.00000 0.00000 -0.44982 0.00000 0.00000 0.00000 -0.44982 0.00000 0.00000 -0.44982 0.00000 0.00000 0.00000 0.89964 0.00000 0.00000 0.89964 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17758E+00 :EFG002: EFG = -4.41046 *10**21 V / m**2 V20 TOT/SRF= -3.81957 -0.01412 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20523 0.00000 0.00000 2.20523 0.00000 0.00000 0.00000 2.20523 0.00000 0.00000 2.20523 0.00000 0.00000 0.00000 -4.41046 0.00000 0.00000 -4.41046 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10526E+00 :EFG003: EFG = -0.04286 *10**21 V / m**2 V20 TOT/SRF= -0.03712 -0.01084 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02143 0.00000 0.00000 0.02143 0.00000 0.00000 0.00000 0.02143 0.00000 0.00000 0.02143 0.00000 0.00000 0.00000 -0.04286 0.00000 0.00000 -0.04286 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51425E+00 :EFG004: EFG = 1.30352 *10**21 V / m**2 V20 TOT/SRF= 1.12888 -0.01520 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65176 0.00000 0.00000 -0.65176 0.00000 0.00000 0.00000 -0.65176 0.00000 0.00000 -0.65176 0.00000 0.00000 0.00000 1.30352 0.00000 0.00000 1.30352 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 791.260 0.000 0.000 791.260 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.434 0.000 0.000 -100.434 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4163240E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4163240E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3895965E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3895965E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312377E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312377E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104780E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104780E-01 :DEN : DENSITY INTEGRALS = -7306.533427 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51817 0.20488 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28689 -0.51817 -0.76872 v5,v5c,v5x -0.51996 0.20488 -0.72484 :VZERY:v0,v0c,v0x -0.71386 0.00000 -0.71386 v5,v5c,v5x -0.71386 0.00000 -0.71386 :VZERX:v0,v0c,v0x 0.14890 0.74860 -0.59970 v5,v5c,v5x 0.14890 0.74860 -0.59970 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3150 E(BOTTOM)= 0.070 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4906877 -3.4906877 -3.4842967 -3.4842967 -3.4809532 :EIG00006: -3.4795401 -2.5414589 -2.5387133 -2.1099704 -2.1098065 :EIG00011: -2.1090050 -2.1090047 -2.1086390 -2.1086390 -2.1085605 :EIG00016: -2.1085605 -2.1071725 -2.1071588 -1.3821215 -1.3257427 :EIG00021: -1.1458367 -1.1458367 -1.1418232 -1.1415252 -1.1415252 :EIG00026: -1.1167508 -0.4272262 -0.3423293 -0.0394791 -0.0394791 :EIG00031: -0.0339154 0.0031335 0.0697038 0.0697038 0.1105347 :EIG00036: 0.1569468 0.1959616 0.1959616 0.2385573 0.2829803 :EIG00041: 0.2829803 0.3506287 0.3764657 0.3988253 0.4225878 :EIG00046: 0.4225878 0.4448383 0.4999268 0.6154277 0.6154277 :EIG00051: 0.6699486 0.6776246 0.7193957 0.7197841 0.7792825 :EIG00056: 0.7975690 0.8167141 0.8668296 0.8668296 0.8748087 :EIG00061: 0.8778330 0.8778330 0.9235578 0.9293560 1.0158883 :EIG00066: 1.0246411 1.0246411 1.1679211 1.2417506 1.2549797 :EIG00071: 1.2549797 1.2788600 1.4460300 1.4484743 1.4513597 :EIG00076: 1.4513597 1.4624004 1.4624004 1.5029140 1.5633555 :EIG00081: 1.6045850 1.6794853 1.7255200 1.7284245 1.7284245 :EIG00086: 1.7944449 1.8117818 1.8117818 1.8270038 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181237 0.227209 2.00000000 :BAN00039: 39 0.206566 0.284534 2.00000000 :BAN00040: 40 0.227771 0.285182 2.00000000 :BAN00041: 41 0.262591 0.317236 2.00000000 :BAN00042: 42 0.284780 0.353202 2.00000000 :BAN00043: 43 0.288703 0.388098 2.00000000 :BAN00044: 44 0.291104 0.398832 2.00000000 :BAN00045: 45 0.347891 0.423072 1.91123299 :BAN00046: 46 0.347891 0.423072 1.87332593 :BAN00047: 47 0.377848 0.509073 0.11839719 :BAN00048: 48 0.378047 0.523413 0.09704389 :BAN00049: 49 0.469524 0.615428 0.00000000 :BAN00050: 50 0.469524 0.615428 0.00000000 :BAN00051: 51 0.658905 0.741115 0.00000000 :BAN00052: 52 0.675956 0.760172 0.00000000 :BAN00053: 53 0.716621 0.785609 0.00000000 Energy to separate low and high energystates: -0.11234 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89928 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49451 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.060595 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3933 6.4420 6.1901 0.0280 2.1278 4.3142 0.0000 1.3080 1.2593 1.1954 2.4275 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3909 6.0631 -3.4459 0.0731 -0.3787 0.0061 -0.6138 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3030 0.1666 0.3789 0.1997 6.1170 0.3308 0.0219 0.2470 :VZZ001: EFG INSIDE SPHERE 1 = 1.171608 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788259 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591010.0138 0.0104 0.5471 1.0439 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0840 -0.3475 0.0107 -0.5229 9.9573 -2.1087 0.0003 -2.3625 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1773 1.5803 0.2037 0.0565 0.3126 0.0101 0.3287 :VZZ002: EFG INSIDE SPHERE 2 = -4.390581 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892838 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1837 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5352 5.6114 -1.1425 0.0056 -0.9326 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0961 0.0965 0.0798 0.1782 0.1358 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.031507 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346768 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3415 0.0406 -1.1519 0.0117 -1.2818 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1426 5.3196 0.0073 0.0096 0.1440 0.0019 0.1041 :VZZ004: EFG INSIDE SPHERE 4 = 1.324574 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.916523132 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.296924628 = 26.1753116919 sum_i Sigma_oo(i)*n(i)/2= 81.9281258805 *n/2= 81.9179703227 :EORB -0.679281247652 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385093088 Ry :2S 001: 2S -59.310438363 Ry :2PP001: 2P* -51.012551792 Ry :2P 001: 2P -50.095137204 Ry :3S 001: 3S -5.978645735 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 617.327 0.000 0.000 -617.327 :1S 002: 1S -860.212002200 Ry :2S 002: 2S -108.345170976 Ry :2PP002: 2P* -96.701620156 Ry :2P 002: 2P -94.014349431 Ry :3S 002: 3S -13.102589776 Ry :3PP002: 3P* -9.191566717 Ry :3P 002: 3P -8.822530453 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.413 0.000 0.000 97.413 :1S 003: 1S -289.310713892 Ry :2S 003: 2S -29.514801645 Ry :2PP003: 2P* -23.843442330 Ry :2P 003: 2P -23.572406999 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777491138 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.973242 0.000000 14883.110318 14889.083560 :RTO002: 2 39.003245 0.000000 34991.542281 35030.545526 :RTO003: 3 61.133534 0.000000 6037.070995 6098.204529 :RTO004: 4 23.386967 0.000000 439.213035 462.600002 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8230096 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0596609 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7873990 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928379 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467684 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8272852 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0589230 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877806 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929057 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467481 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005387 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003573 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000840 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000166 :DIS : CHARGE DISTANCE ( 0.0005387 for atom 1 spin 1) 0.0002491 :BIG check (qbig,qrms,qtot) 0.180D-03 0.231D-03 0.249D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95705 DISTAN 0.0001287 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0003232 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.468D+01 :INFO : Number of Memory Steps 8 Skipping 424 :INFO : Reduction 1.0129 Expected 0.1022 Next 0.0767 All 1.0237 :INFO : Bounds 0.458D-01 0.200D+00 0.130D+01 0.458D-01 :DIRM : MEMORY 8/8 RESCALE 4.684 RED 1.013 PRED 0.102 NEXT 0.077 :INFO : DMIXM and Projections 0.458D-01 0.767D-01 :DIRP : |BROYD|= 0.263D-03 |PRATT|= 0.102D-03 ANGLE= 63.0 DEGREES :DIRB : |BROYD|= 0.546D-03 |PRATT|= 0.628D-03 ANGLE= 57.2 DEGREES MSEC1 MIXING SCHEME WITH 0.046 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8272702 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0589354 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877848 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928935 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467512 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.909135 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 173.933 0.000 0.000 173.933 partial forces :FOR003: 3.ATOM 3.021 0.000 0.000 -3.021 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 173.933 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.021 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 173.933000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.021000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE908:908. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39274E+00 :EFG001: EFG = 0.90494 *10**21 V / m**2 V20 TOT/SRF= 0.78370 -0.02294 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.45247 0.00000 0.00000 -0.45247 0.00000 0.00000 0.00000 -0.45247 0.00000 0.00000 -0.45247 0.00000 0.00000 0.00000 0.90494 0.00000 0.00000 0.90494 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17759E+00 :EFG002: EFG = -4.40933 *10**21 V / m**2 V20 TOT/SRF= -3.81859 -0.01412 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20466 0.00000 0.00000 2.20466 0.00000 0.00000 0.00000 2.20466 0.00000 0.00000 2.20466 0.00000 0.00000 0.00000 -4.40933 0.00000 0.00000 -4.40933 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10524E+00 :EFG003: EFG = -0.04400 *10**21 V / m**2 V20 TOT/SRF= -0.03810 -0.01085 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02200 0.00000 0.00000 0.02200 0.00000 0.00000 0.00000 0.02200 0.00000 0.00000 0.02200 0.00000 0.00000 0.00000 -0.04400 0.00000 0.00000 -0.04400 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51423E+00 :EFG004: EFG = 1.30389 *10**21 V / m**2 V20 TOT/SRF= 1.12920 -0.01520 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65194 0.00000 0.00000 -0.65194 0.00000 0.00000 0.00000 -0.65194 0.00000 0.00000 -0.65194 0.00000 0.00000 0.00000 1.30389 0.00000 0.00000 1.30389 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 790.744 0.000 0.000 790.744 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.274 0.000 0.000 -100.274 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4163619E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4163619E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3896412E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3896412E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312406E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312406E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104796E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104796E-01 :DEN : DENSITY INTEGRALS = -7306.533459 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51814 0.20486 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28686 -0.51814 -0.76872 v5,v5c,v5x -0.51997 0.20486 -0.72483 :VZERY:v0,v0c,v0x -0.71386 0.00000 -0.71386 v5,v5c,v5x -0.71386 0.00000 -0.71386 :VZERX:v0,v0c,v0x 0.14891 0.74860 -0.59970 v5,v5c,v5x 0.14891 0.74860 -0.59970 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3150 E(BOTTOM)= 0.070 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4906661 -3.4906661 -3.4842751 -3.4842751 -3.4809542 :EIG00006: -3.4795412 -2.5414821 -2.5387365 -2.1099585 -2.1097946 :EIG00011: -2.1089932 -2.1089929 -2.1086273 -2.1086273 -2.1085487 :EIG00016: -2.1085487 -2.1071608 -2.1071471 -1.3821356 -1.3257559 :EIG00021: -1.1458591 -1.1458591 -1.1418445 -1.1415478 -1.1415478 :EIG00026: -1.1167715 -0.4272123 -0.3423197 -0.0394933 -0.0394933 :EIG00031: -0.0339259 0.0031201 0.0696905 0.0696905 0.1105430 :EIG00036: 0.1569640 0.1959732 0.1959732 0.2385825 0.2829927 :EIG00041: 0.2829927 0.3506343 0.3764684 0.3988508 0.4225988 :EIG00046: 0.4225988 0.4448630 0.4999287 0.6154322 0.6154322 :EIG00051: 0.6699503 0.6776145 0.7194055 0.7197761 0.7792641 :EIG00056: 0.7975542 0.8166959 0.8668193 0.8668193 0.8747987 :EIG00061: 0.8778193 0.8778193 0.9235512 0.9293586 1.0158824 :EIG00066: 1.0246444 1.0246444 1.1679218 1.2417537 1.2549802 :EIG00071: 1.2549802 1.2788499 1.4460407 1.4484825 1.4513650 :EIG00076: 1.4513650 1.4623969 1.4623969 1.5029084 1.5633593 :EIG00081: 1.6045813 1.6794771 1.7255183 1.7284237 1.7284237 :EIG00086: 1.7944274 1.8117835 1.8117835 1.8270028 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181250 0.227220 2.00000000 :BAN00039: 39 0.206578 0.284542 2.00000000 :BAN00040: 40 0.227787 0.285188 2.00000000 :BAN00041: 41 0.262605 0.317256 2.00000000 :BAN00042: 42 0.284797 0.353209 2.00000000 :BAN00043: 43 0.288715 0.388100 2.00000000 :BAN00044: 44 0.291116 0.398858 2.00000000 :BAN00045: 45 0.347901 0.423083 1.91124550 :BAN00046: 46 0.347901 0.423083 1.87330728 :BAN00047: 47 0.377859 0.509080 0.11840973 :BAN00048: 48 0.378058 0.523421 0.09703749 :BAN00049: 49 0.469538 0.615432 0.00000000 :BAN00050: 50 0.469538 0.615432 0.00000000 :BAN00051: 51 0.658894 0.741110 0.00000000 :BAN00052: 52 0.675946 0.760164 0.00000000 :BAN00053: 53 0.716625 0.785601 0.00000000 Energy to separate low and high energystates: -0.11235 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89930 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49452 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.060520 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3933 6.4420 6.1901 0.0280 2.1279 4.3141 0.0000 1.3080 1.2592 1.1953 2.4276 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3909 6.0631 -3.4459 0.0731 -0.3786 0.0061 -0.6138 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3030 0.1666 0.3789 0.1997 6.1170 0.3308 0.0219 0.2471 :VZZ001: EFG INSIDE SPHERE 1 = 1.165103 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788264 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591010.0138 0.0104 0.5471 1.0439 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0840 -0.3475 0.0107 -0.5230 9.9573 -2.1087 0.0003 -2.3625 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1773 1.5803 0.2037 0.0565 0.3126 0.0101 0.3288 :VZZ002: EFG INSIDE SPHERE 2 = -4.391030 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892859 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5352 5.6114 -1.1425 0.0056 -0.9326 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0961 0.0965 0.0798 0.1782 0.1358 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.031596 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346768 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3415 0.0406 -1.1519 0.0117 -1.2818 0.0048 -1.3079 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1426 5.3196 0.0073 0.0096 0.1440 0.0019 0.1042 :VZZ004: EFG INSIDE SPHERE 4 = 1.324407 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.916327690 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.296924628 = 26.1753116919 sum_i Sigma_oo(i)*n(i)/2= 81.9281258805 *n/2= 81.9179703227 :EORB -0.679281247652 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385095909 Ry :2S 001: 2S -59.310433149 Ry :2PP001: 2P* -51.012547519 Ry :2P 001: 2P -50.095132842 Ry :3S 001: 3S -5.978632220 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 617.042 0.000 0.000 -617.042 :1S 002: 1S -860.211985171 Ry :2S 002: 2S -108.345155752 Ry :2PP002: 2P* -96.701604596 Ry :2P 002: 2P -94.014333919 Ry :3S 002: 3S -13.102577959 Ry :3PP002: 3P* -9.191554886 Ry :3P 002: 3P -8.822518666 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.308 0.000 0.000 97.308 :1S 003: 1S -289.310757705 Ry :2S 003: 2S -29.514836988 Ry :2PP003: 2P* -23.843478623 Ry :2P 003: 2P -23.572443231 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777494873 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.973144 0.000000 14883.112434 14889.085577 :RTO002: 2 39.003067 0.000000 34991.542892 35030.545959 :RTO003: 3 61.133695 0.000000 6037.071243 6098.204938 :RTO004: 4 23.386941 0.000000 439.213020 462.599962 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8231063 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0595864 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7874040 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928591 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467684 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8272702 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0589354 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877848 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928935 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467512 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004893 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003575 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000578 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000187 :DIS : CHARGE DISTANCE ( 0.0004893 for atom 1 spin 1) 0.0002308 :BIG check (qbig,qrms,qtot) 0.163D-03 0.215D-03 0.231D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95705 DISTAN 0.0001195 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0003061 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.471D+01 :INFO : Number of Memory Steps 8 Skipping 425 :INFO : Reduction 0.9381 Expected 0.0767 Next 0.0792 All 0.9466 :INFO : Bounds 0.483D-01 0.200D+00 0.126D+01 0.483D-01 :DIRM : MEMORY 8/8 RESCALE 4.710 RED 0.938 PRED 0.077 NEXT 0.079 :INFO : DMIXM and Projections 0.483D-01 0.792D-01 :DIRP : |BROYD|= 0.355D-04 |PRATT|= 0.100D-03 ANGLE= 48.7 DEGREES :DIRB : |BROYD|= 0.999D-04 |PRATT|= 0.628D-03 ANGLE= 57.5 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8272750 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0589363 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877803 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928927 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467532 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.909119 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 173.702 0.000 0.000 173.702 partial forces :FOR003: 3.ATOM 2.966 0.000 0.000 -2.966 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 173.702 partial forces :FCA003: 3.ATOM 0.000 0.000 -2.966 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 173.702000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -2.966000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE909:909. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39274E+00 :EFG001: EFG = 0.90539 *10**21 V / m**2 V20 TOT/SRF= 0.78409 -0.02294 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.45270 0.00000 0.00000 -0.45270 0.00000 0.00000 0.00000 -0.45270 0.00000 0.00000 -0.45270 0.00000 0.00000 0.00000 0.90539 0.00000 0.00000 0.90539 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17759E+00 :EFG002: EFG = -4.40909 *10**21 V / m**2 V20 TOT/SRF= -3.81838 -0.01412 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20454 0.00000 0.00000 2.20454 0.00000 0.00000 0.00000 2.20454 0.00000 0.00000 2.20454 0.00000 0.00000 0.00000 -4.40909 0.00000 0.00000 -4.40909 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10524E+00 :EFG003: EFG = -0.04406 *10**21 V / m**2 V20 TOT/SRF= -0.03816 -0.01085 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02203 0.00000 0.00000 0.02203 0.00000 0.00000 0.00000 0.02203 0.00000 0.00000 0.02203 0.00000 0.00000 0.00000 -0.04406 0.00000 0.00000 -0.04406 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51423E+00 :EFG004: EFG = 1.30387 *10**21 V / m**2 V20 TOT/SRF= 1.12918 -0.01520 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65193 0.00000 0.00000 -0.65193 0.00000 0.00000 0.00000 -0.65193 0.00000 0.00000 -0.65193 0.00000 0.00000 0.00000 1.30387 0.00000 0.00000 1.30387 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 790.718 0.000 0.000 790.718 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.294 0.000 0.000 -100.294 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4163736E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4163736E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3896519E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3896519E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312404E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312404E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104793E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104793E-01 :DEN : DENSITY INTEGRALS = -7306.533007 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51814 0.20486 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28686 -0.51814 -0.76872 v5,v5c,v5x -0.51997 0.20486 -0.72483 :VZERY:v0,v0c,v0x -0.71386 0.00000 -0.71386 v5,v5c,v5x -0.71386 0.00000 -0.71386 :VZERX:v0,v0c,v0x 0.14891 0.74860 -0.59970 v5,v5c,v5x 0.14891 0.74860 -0.59970 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3150 E(BOTTOM)= 0.070 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4906660 -3.4906660 -3.4842750 -3.4842750 -3.4809560 :EIG00006: -3.4795430 -2.5414829 -2.5387373 -2.1099635 -2.1097996 :EIG00011: -2.1089982 -2.1089979 -2.1086323 -2.1086323 -2.1085538 :EIG00016: -2.1085538 -2.1071660 -2.1071523 -1.3821331 -1.3257530 :EIG00021: -1.1458598 -1.1458598 -1.1418451 -1.1415484 -1.1415484 :EIG00026: -1.1167718 -0.4272140 -0.3423217 -0.0394908 -0.0394908 :EIG00031: -0.0339239 0.0031226 0.0696932 0.0696932 0.1105419 :EIG00036: 0.1569639 0.1959721 0.1959721 0.2385827 0.2829913 :EIG00041: 0.2829913 0.3506331 0.3764671 0.3988512 0.4225979 :EIG00046: 0.4225979 0.4448632 0.4999281 0.6154308 0.6154308 :EIG00051: 0.6699497 0.6776140 0.7194051 0.7197757 0.7792640 :EIG00056: 0.7975540 0.8166956 0.8668191 0.8668191 0.8747982 :EIG00061: 0.8778189 0.8778189 0.9235516 0.9293579 1.0158816 :EIG00066: 1.0246438 1.0246438 1.1679218 1.2417526 1.2549798 :EIG00071: 1.2549798 1.2788501 1.4460398 1.4484813 1.4513648 :EIG00076: 1.4513648 1.4623969 1.4623969 1.5029078 1.5633588 :EIG00081: 1.6045815 1.6794765 1.7255178 1.7284234 1.7284234 :EIG00086: 1.7944287 1.8117829 1.8117829 1.8270020 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181249 0.227219 2.00000000 :BAN00039: 39 0.206577 0.284542 2.00000000 :BAN00040: 40 0.227786 0.285187 2.00000000 :BAN00041: 41 0.262604 0.317256 2.00000000 :BAN00042: 42 0.284797 0.353208 2.00000000 :BAN00043: 43 0.288714 0.388099 2.00000000 :BAN00044: 44 0.291115 0.398858 2.00000000 :BAN00045: 45 0.347900 0.423082 1.91124676 :BAN00046: 46 0.347900 0.423082 1.87330646 :BAN00047: 47 0.377858 0.509079 0.11841021 :BAN00048: 48 0.378057 0.523421 0.09703657 :BAN00049: 49 0.469537 0.615431 0.00000000 :BAN00050: 50 0.469537 0.615431 0.00000000 :BAN00051: 51 0.658893 0.741109 0.00000000 :BAN00052: 52 0.675945 0.760164 0.00000000 :BAN00053: 53 0.716624 0.785601 0.00000000 Energy to separate low and high energystates: -0.11235 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89930 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49452 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.060516 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3933 6.4420 6.1901 0.0280 2.1279 4.3141 0.0000 1.3080 1.2592 1.1953 2.4276 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3909 6.0631 -3.4459 0.0731 -0.3786 0.0061 -0.6138 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3030 0.1666 0.3789 0.1997 6.1170 0.3308 0.0219 0.2471 :VZZ001: EFG INSIDE SPHERE 1 = 1.164548 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788270 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591010.0138 0.0104 0.5471 1.0439 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0840 -0.3475 0.0107 -0.5230 9.9573 -2.1087 0.0003 -2.3625 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1773 1.5803 0.2037 0.0565 0.3126 0.0101 0.3288 :VZZ002: EFG INSIDE SPHERE 2 = -4.391085 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892860 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5352 5.6114 -1.1426 0.0056 -0.9326 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0961 0.0965 0.0798 0.1782 0.1358 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.031605 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346766 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3415 0.0406 -1.1519 0.0117 -1.2818 0.0048 -1.3079 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1426 5.3196 0.0073 0.0096 0.1440 0.0019 0.1042 :VZZ004: EFG INSIDE SPHERE 4 = 1.324439 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.916431759 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.296924628 = 26.1753116919 sum_i Sigma_oo(i)*n(i)/2= 81.9281258805 *n/2= 81.9179703227 :EORB -0.679281247652 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385098642 Ry :2S 001: 2S -59.310434803 Ry :2PP001: 2P* -51.012549314 Ry :2P 001: 2P -50.095134624 Ry :3S 001: 3S -5.978632775 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 617.023 0.000 0.000 -617.023 :1S 002: 1S -860.211992203 Ry :2S 002: 2S -108.345162343 Ry :2PP002: 2P* -96.701611271 Ry :2P 002: 2P -94.014340582 Ry :3S 002: 3S -13.102583213 Ry :3PP002: 3P* -9.191560114 Ry :3P 002: 3P -8.822523863 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.318 0.000 0.000 97.318 :1S 003: 1S -289.310765155 Ry :2S 003: 2S -29.514841209 Ry :2PP003: 2P* -23.843483203 Ry :2P 003: 2P -23.572447788 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777491457 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.973137 0.000000 14883.112502 14889.085638 :RTO002: 2 39.003132 0.000000 34991.542946 35030.546078 :RTO003: 3 61.133715 0.000000 6037.071293 6098.205008 :RTO004: 4 23.386935 0.000000 439.213020 462.599955 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8231052 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0595825 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7874105 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928596 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467658 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8272750 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0589363 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877803 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928927 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467532 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004861 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003488 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000530 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000173 :DIS : CHARGE DISTANCE ( 0.0004861 for atom 1 spin 1) 0.0002263 :BIG check (qbig,qrms,qtot) 0.162D-03 0.212D-03 0.226D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95706 DISTAN 0.0001174 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0003040 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.474D+01 :INFO : Number of Memory Steps 8 Skipping 426 :INFO : Reduction 0.9877 Expected 0.0792 Next 0.0781 All 0.9927 :INFO : Bounds 0.487D-01 0.200D+00 0.128D+01 0.487D-01 :DIRM : MEMORY 8/8 RESCALE 4.739 RED 0.988 PRED 0.079 NEXT 0.078 :INFO : DMIXM and Projections 0.487D-01 0.781D-01 :DIRP : |BROYD|= 0.586D-04 |PRATT|= 0.999D-04 ANGLE= 51.3 DEGREES :DIRB : |BROYD|= 0.155D-03 |PRATT|= 0.629D-03 ANGLE= 56.0 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8272839 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0589375 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877719 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928926 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467559 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.909118 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 173.695 0.000 0.000 173.695 partial forces :FOR003: 3.ATOM 2.976 0.000 0.000 -2.976 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 173.695 partial forces :FCA003: 3.ATOM 0.000 0.000 -2.976 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 173.695000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -2.976000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE910:910. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39274E+00 :EFG001: EFG = 0.90603 *10**21 V / m**2 V20 TOT/SRF= 0.78464 -0.02294 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.45301 0.00000 0.00000 -0.45301 0.00000 0.00000 0.00000 -0.45301 0.00000 0.00000 -0.45301 0.00000 0.00000 0.00000 0.90603 0.00000 0.00000 0.90603 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17758E+00 :EFG002: EFG = -4.40871 *10**21 V / m**2 V20 TOT/SRF= -3.81806 -0.01412 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20436 0.00000 0.00000 2.20436 0.00000 0.00000 0.00000 2.20436 0.00000 0.00000 2.20436 0.00000 0.00000 0.00000 -4.40871 0.00000 0.00000 -4.40871 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10525E+00 :EFG003: EFG = -0.04417 *10**21 V / m**2 V20 TOT/SRF= -0.03826 -0.01085 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02209 0.00000 0.00000 0.02209 0.00000 0.00000 0.00000 0.02209 0.00000 0.00000 0.02209 0.00000 0.00000 0.00000 -0.04417 0.00000 0.00000 -0.04417 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51424E+00 :EFG004: EFG = 1.30384 *10**21 V / m**2 V20 TOT/SRF= 1.12916 -0.01520 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65192 0.00000 0.00000 -0.65192 0.00000 0.00000 0.00000 -0.65192 0.00000 0.00000 -0.65192 0.00000 0.00000 0.00000 1.30384 0.00000 0.00000 1.30384 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 790.718 0.000 0.000 790.718 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.346 0.000 0.000 -100.346 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4163934E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4163934E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3896692E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3896692E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312399E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312399E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104788E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104788E-01 :DEN : DENSITY INTEGRALS = -7306.532278 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51814 0.20487 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28686 -0.51814 -0.76872 v5,v5c,v5x -0.51996 0.20487 -0.72483 :VZERY:v0,v0c,v0x -0.71386 0.00000 -0.71386 v5,v5c,v5x -0.71386 0.00000 -0.71386 :VZERX:v0,v0c,v0x 0.14891 0.74860 -0.59970 v5,v5c,v5x 0.14891 0.74860 -0.59970 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3150 E(BOTTOM)= 0.070 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4906669 -3.4906669 -3.4842759 -3.4842759 -3.4809594 :EIG00006: -3.4795464 -2.5414819 -2.5387363 -2.1099734 -2.1098095 :EIG00011: -2.1090080 -2.1090078 -2.1086424 -2.1086424 -2.1085638 :EIG00016: -2.1085638 -2.1071761 -2.1071624 -1.3821277 -1.3257472 :EIG00021: -1.1458586 -1.1458586 -1.1418439 -1.1415472 -1.1415472 :EIG00026: -1.1167701 -0.4272185 -0.3423261 -0.0394854 -0.0394854 :EIG00031: -0.0339196 0.0031279 0.0696989 0.0696989 0.1105391 :EIG00036: 0.1569624 0.1959690 0.1959690 0.2385813 0.2829878 :EIG00041: 0.2829878 0.3506302 0.3764647 0.3988505 0.4225953 :EIG00046: 0.4225953 0.4448624 0.4999270 0.6154280 0.6154280 :EIG00051: 0.6699483 0.6776142 0.7194038 0.7197757 0.7792657 :EIG00056: 0.7975550 0.8166971 0.8668198 0.8668198 0.8747981 :EIG00061: 0.8778196 0.8778196 0.9235529 0.9293562 1.0158809 :EIG00066: 1.0246424 1.0246424 1.1679217 1.2417503 1.2549790 :EIG00071: 1.2549790 1.2788516 1.4460372 1.4484784 1.4513637 :EIG00076: 1.4513637 1.4623972 1.4623972 1.5029072 1.5633573 :EIG00081: 1.6045821 1.6794761 1.7255166 1.7284228 1.7284228 :EIG00086: 1.7944324 1.8117816 1.8117816 1.8270003 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181245 0.227216 2.00000000 :BAN00039: 39 0.206574 0.284539 2.00000000 :BAN00040: 40 0.227783 0.285185 2.00000000 :BAN00041: 41 0.262601 0.317254 2.00000000 :BAN00042: 42 0.284795 0.353205 2.00000000 :BAN00043: 43 0.288712 0.388096 2.00000000 :BAN00044: 44 0.291112 0.398858 2.00000000 :BAN00045: 45 0.347898 0.423080 1.91124886 :BAN00046: 46 0.347898 0.423080 1.87330615 :BAN00047: 47 0.377855 0.509077 0.11841006 :BAN00048: 48 0.378055 0.523418 0.09703493 :BAN00049: 49 0.469536 0.615428 0.00000000 :BAN00050: 50 0.469536 0.615428 0.00000000 :BAN00051: 51 0.658894 0.741109 0.00000000 :BAN00052: 52 0.675946 0.760164 0.00000000 :BAN00053: 53 0.716621 0.785602 0.00000000 Energy to separate low and high energystates: -0.11234 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89929 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49452 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.060513 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3933 6.4420 6.1901 0.0280 2.1279 4.3141 0.0000 1.3080 1.2592 1.1953 2.4276 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3909 6.0631 -3.4459 0.0731 -0.3787 0.0061 -0.6138 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3030 0.1666 0.3789 0.1997 6.1169 0.3308 0.0219 0.2471 :VZZ001: EFG INSIDE SPHERE 1 = 1.163727 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788282 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591010.0138 0.0104 0.5471 1.0439 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0840 -0.3475 0.0107 -0.5230 9.9573 -2.1087 0.0003 -2.3625 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1773 1.5803 0.2037 0.0565 0.3126 0.0101 0.3288 :VZZ002: EFG INSIDE SPHERE 2 = -4.391142 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892859 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5352 5.6114 -1.1425 0.0056 -0.9326 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0961 0.0965 0.0798 0.1782 0.1358 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.031615 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346762 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3415 0.0406 -1.1519 0.0117 -1.2818 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1426 5.3196 0.0073 0.0096 0.1440 0.0019 0.1042 :VZZ004: EFG INSIDE SPHERE 4 = 1.324505 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.916623990 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.296924628 = 26.1753116919 sum_i Sigma_oo(i)*n(i)/2= 81.9281258805 *n/2= 81.9179703227 :EORB -0.679281247652 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385102522 Ry :2S 001: 2S -59.310436864 Ry :2PP001: 2P* -51.012551583 Ry :2P 001: 2P -50.095136875 Ry :3S 001: 3S -5.978634397 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 617.014 0.000 0.000 -617.014 :1S 002: 1S -860.212005169 Ry :2S 002: 2S -108.345174731 Ry :2PP002: 2P* -96.701623771 Ry :2P 002: 2P -94.014353067 Ry :3S 002: 3S -13.102593541 Ry :3PP002: 3P* -9.191570392 Ry :3P 002: 3P -8.822534088 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.345 0.000 0.000 97.345 :1S 003: 1S -289.310772631 Ry :2S 003: 2S -29.514844424 Ry :2PP003: 2P* -23.843486889 Ry :2P 003: 2P -23.572451445 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777485562 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.973136 0.000000 14883.112571 14889.085707 :RTO002: 2 39.003263 0.000000 34991.543050 35030.546314 :RTO003: 3 61.133732 0.000000 6037.071357 6098.205089 :RTO004: 4 23.386928 0.000000 439.213021 462.599949 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8230986 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0595792 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7874222 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928585 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467617 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8272839 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0589375 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877719 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928926 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467559 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004809 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003331 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000479 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000147 :DIS : CHARGE DISTANCE ( 0.0004809 for atom 1 spin 1) 0.0002191 :BIG check (qbig,qrms,qtot) 0.160D-03 0.208D-03 0.219D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95707 DISTAN 0.0001142 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0003005 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.477D+01 :INFO : Number of Memory Steps 8 Skipping 427 :INFO : Reduction 0.9806 Expected 0.0781 Next 0.0791 All 0.9883 :INFO : Bounds 0.493D-01 0.200D+00 0.126D+01 0.493D-01 :DIRM : MEMORY 8/8 RESCALE 4.772 RED 0.981 PRED 0.078 NEXT 0.079 :INFO : DMIXM and Projections 0.493D-01 0.791D-01 :DIRP : |BROYD|= 0.220D-05 |PRATT|= 0.990D-04 ANGLE= 93.5 DEGREES :DIRB : |BROYD|= 0.661D-05 |PRATT|= 0.629D-03 ANGLE= 130.6 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8272840 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0589375 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877720 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928926 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467559 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.909117 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 173.704 0.000 0.000 173.704 partial forces :FOR003: 3.ATOM 3.001 0.000 0.000 -3.001 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 173.704 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.001 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 173.704000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.001000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE911:911. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39274E+00 :EFG001: EFG = 0.90595 *10**21 V / m**2 V20 TOT/SRF= 0.78458 -0.02294 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.45298 0.00000 0.00000 -0.45298 0.00000 0.00000 0.00000 -0.45298 0.00000 0.00000 -0.45298 0.00000 0.00000 0.00000 0.90595 0.00000 0.00000 0.90595 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17758E+00 :EFG002: EFG = -4.40871 *10**21 V / m**2 V20 TOT/SRF= -3.81806 -0.01412 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20436 0.00000 0.00000 2.20436 0.00000 0.00000 0.00000 2.20436 0.00000 0.00000 2.20436 0.00000 0.00000 0.00000 -4.40871 0.00000 0.00000 -4.40871 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10525E+00 :EFG003: EFG = -0.04418 *10**21 V / m**2 V20 TOT/SRF= -0.03826 -0.01085 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02209 0.00000 0.00000 0.02209 0.00000 0.00000 0.00000 0.02209 0.00000 0.00000 0.02209 0.00000 0.00000 0.00000 -0.04418 0.00000 0.00000 -0.04418 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51424E+00 :EFG004: EFG = 1.30385 *10**21 V / m**2 V20 TOT/SRF= 1.12916 -0.01520 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65192 0.00000 0.00000 -0.65192 0.00000 0.00000 0.00000 -0.65192 0.00000 0.00000 -0.65192 0.00000 0.00000 0.00000 1.30385 0.00000 0.00000 1.30385 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 790.719 0.000 0.000 790.719 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.345 0.000 0.000 -100.345 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4163938E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4163938E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3896693E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3896693E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312399E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312399E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104788E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104788E-01 :DEN : DENSITY INTEGRALS = -7306.532277 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51814 0.20487 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28686 -0.51814 -0.76872 v5,v5c,v5x -0.51996 0.20487 -0.72483 :VZERY:v0,v0c,v0x -0.71386 0.00000 -0.71386 v5,v5c,v5x -0.71386 0.00000 -0.71386 :VZERX:v0,v0c,v0x 0.14891 0.74860 -0.59970 v5,v5c,v5x 0.14891 0.74860 -0.59970 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3150 E(BOTTOM)= 0.070 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4906671 -3.4906671 -3.4842761 -3.4842761 -3.4809593 :EIG00006: -3.4795462 -2.5414819 -2.5387363 -2.1099733 -2.1098094 :EIG00011: -2.1090079 -2.1090077 -2.1086423 -2.1086423 -2.1085637 :EIG00016: -2.1085637 -2.1071760 -2.1071623 -1.3821278 -1.3257472 :EIG00021: -1.1458586 -1.1458586 -1.1418439 -1.1415472 -1.1415472 :EIG00026: -1.1167702 -0.4272185 -0.3423261 -0.0394854 -0.0394854 :EIG00031: -0.0339196 0.0031278 0.0696988 0.0696988 0.1105391 :EIG00036: 0.1569622 0.1959690 0.1959690 0.2385811 0.2829878 :EIG00041: 0.2829878 0.3506303 0.3764647 0.3988502 0.4225953 :EIG00046: 0.4225953 0.4448620 0.4999269 0.6154281 0.6154281 :EIG00051: 0.6699483 0.6776142 0.7194036 0.7197757 0.7792657 :EIG00056: 0.7975550 0.8166971 0.8668198 0.8668198 0.8747982 :EIG00061: 0.8778196 0.8778196 0.9235529 0.9293562 1.0158809 :EIG00066: 1.0246424 1.0246424 1.1679217 1.2417503 1.2549790 :EIG00071: 1.2549790 1.2788516 1.4460372 1.4484783 1.4513637 :EIG00076: 1.4513637 1.4623972 1.4623972 1.5029071 1.5633573 :EIG00081: 1.6045821 1.6794761 1.7255166 1.7284227 1.7284227 :EIG00086: 1.7944324 1.8117815 1.8117815 1.8270003 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181245 0.227216 2.00000000 :BAN00039: 39 0.206574 0.284539 2.00000000 :BAN00040: 40 0.227783 0.285185 2.00000000 :BAN00041: 41 0.262601 0.317254 2.00000000 :BAN00042: 42 0.284795 0.353205 2.00000000 :BAN00043: 43 0.288712 0.388096 2.00000000 :BAN00044: 44 0.291112 0.398857 2.00000000 :BAN00045: 45 0.347898 0.423080 1.91124860 :BAN00046: 46 0.347898 0.423080 1.87330637 :BAN00047: 47 0.377855 0.509077 0.11840992 :BAN00048: 48 0.378055 0.523418 0.09703511 :BAN00049: 49 0.469535 0.615428 0.00000000 :BAN00050: 50 0.469535 0.615428 0.00000000 :BAN00051: 51 0.658894 0.741109 0.00000000 :BAN00052: 52 0.675946 0.760164 0.00000000 :BAN00053: 53 0.716621 0.785602 0.00000000 Energy to separate low and high energystates: -0.11234 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89929 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49452 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.060514 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3933 6.4420 6.1901 0.0280 2.1279 4.3141 0.0000 1.3080 1.2592 1.1953 2.4276 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3909 6.0631 -3.4459 0.0731 -0.3787 0.0061 -0.6138 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3030 0.1666 0.3789 0.1997 6.1169 0.3308 0.0219 0.2471 :VZZ001: EFG INSIDE SPHERE 1 = 1.163845 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788282 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591010.0138 0.0104 0.5471 1.0439 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0840 -0.3475 0.0107 -0.5230 9.9573 -2.1087 0.0003 -2.3625 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1773 1.5803 0.2037 0.0565 0.3126 0.0101 0.3288 :VZZ002: EFG INSIDE SPHERE 2 = -4.391140 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892859 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5352 5.6114 -1.1425 0.0056 -0.9326 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0961 0.0965 0.0798 0.1782 0.1358 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.031617 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346762 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3415 0.0406 -1.1519 0.0117 -1.2818 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1426 5.3196 0.0073 0.0096 0.1440 0.0019 0.1042 :VZZ004: EFG INSIDE SPHERE 4 = 1.324505 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.916626158 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.296924628 = 26.1753116919 sum_i Sigma_oo(i)*n(i)/2= 81.9281258805 *n/2= 81.9179703227 :EORB -0.679281247652 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385102593 Ry :2S 001: 2S -59.310436923 Ry :2PP001: 2P* -51.012551641 Ry :2P 001: 2P -50.095136933 Ry :3S 001: 3S -5.978634524 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 617.015 0.000 0.000 -617.015 :1S 002: 1S -860.212004931 Ry :2S 002: 2S -108.345174531 Ry :2PP002: 2P* -96.701623564 Ry :2P 002: 2P -94.014352862 Ry :3S 002: 3S -13.102593431 Ry :3PP002: 3P* -9.191570283 Ry :3P 002: 3P -8.822533981 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.345 0.000 0.000 97.345 :1S 003: 1S -289.310772824 Ry :2S 003: 2S -29.514844528 Ry :2PP003: 2P* -23.843487002 Ry :2P 003: 2P -23.572451558 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777485728 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.973136 0.000000 14883.112588 14889.085724 :RTO002: 2 39.003262 0.000000 34991.543055 35030.546317 :RTO003: 3 61.133733 0.000000 6037.071359 6098.205092 :RTO004: 4 23.386928 0.000000 439.213021 462.599949 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8230975 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0595800 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7874219 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928585 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467618 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8272840 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0589375 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877720 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928926 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467559 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004815 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003334 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000478 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000145 :DIS : CHARGE DISTANCE ( 0.0004815 for atom 1 spin 1) 0.0002193 :BIG check (qbig,qrms,qtot) 0.161D-03 0.208D-03 0.219D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95707 DISTAN 0.0001142 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0003008 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.535D+01 :INFO : Number of Memory Steps 8 Skipping 428 :INFO : Reduction 1.0008 Expected 0.0791 Next 0.3021 All 1.0009 :INFO : Bounds 0.492D-01 0.200D+00 0.331D+00 0.492D-01 :DIRM : MEMORY 8/8 RESCALE 5.346 RED 1.001 PRED 0.079 NEXT 0.302 :INFO : DMIXM and Projections 0.492D-01 0.302D+00 :DIRP : |BROYD|= 0.147D-02 |PRATT|= 0.111D-03 ANGLE= 49.6 DEGREES :DIRB : |BROYD|= 0.596D-02 |PRATT|= 0.631D-03 ANGLE= 31.5 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8273167 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0589547 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877066 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928921 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467882 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.909117 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 173.704 0.000 0.000 173.704 partial forces :FOR003: 3.ATOM 3.000 0.000 0.000 -3.000 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 173.704 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.000 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 173.704000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE912:912. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39280E+00 :EFG001: EFG = 0.98789 *10**21 V / m**2 V20 TOT/SRF= 0.85554 -0.02267 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49394 0.00000 0.00000 -0.49394 0.00000 0.00000 0.00000 -0.49394 0.00000 0.00000 -0.49394 0.00000 0.00000 0.00000 0.98789 0.00000 0.00000 0.98789 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17756E+00 :EFG002: EFG = -4.39659 *10**21 V / m**2 V20 TOT/SRF= -3.80756 -0.01414 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19829 0.00000 0.00000 2.19829 0.00000 0.00000 0.00000 2.19829 0.00000 0.00000 2.19829 0.00000 0.00000 0.00000 -4.39659 0.00000 0.00000 -4.39659 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10523E+00 :EFG003: EFG = -0.04149 *10**21 V / m**2 V20 TOT/SRF= -0.03593 -0.01092 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02074 0.00000 0.00000 0.02074 0.00000 0.00000 0.00000 0.02074 0.00000 0.00000 0.02074 0.00000 0.00000 0.00000 -0.04149 0.00000 0.00000 -0.04149 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51423E+00 :EFG004: EFG = 1.30235 *10**21 V / m**2 V20 TOT/SRF= 1.12787 -0.01516 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65118 0.00000 0.00000 -0.65118 0.00000 0.00000 0.00000 -0.65118 0.00000 0.00000 -0.65118 0.00000 0.00000 0.00000 1.30235 0.00000 0.00000 1.30235 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 790.120 0.000 0.000 790.120 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.347 0.000 0.000 -100.347 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4166742E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4166742E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3900447E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3900447E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312380E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312380E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104714E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104714E-01 :DEN : DENSITY INTEGRALS = -7306.529768 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51791 0.20487 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28666 -0.51791 -0.76875 v5,v5c,v5x -0.51997 0.20487 -0.72484 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14893 0.74863 -0.59970 v5,v5c,v5x 0.14893 0.74863 -0.59970 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3150 E(BOTTOM)= 0.070 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4904520 -3.4904520 -3.4840605 -3.4840605 -3.4811207 :EIG00006: -3.4797079 -2.5415190 -2.5387736 -2.1100244 -2.1098605 :EIG00011: -2.1090587 -2.1090584 -2.1086960 -2.1086960 -2.1086175 :EIG00016: -2.1086175 -2.1072306 -2.1072169 -1.3821267 -1.3257428 :EIG00021: -1.1458955 -1.1458955 -1.1418733 -1.1415845 -1.1415845 :EIG00026: -1.1167969 -0.4272058 -0.3423356 -0.0394838 -0.0394838 :EIG00031: -0.0339156 0.0031268 0.0697025 0.0697025 0.1105448 :EIG00036: 0.1570885 0.1959741 0.1959741 0.2387986 0.2829980 :EIG00041: 0.2829980 0.3505663 0.3764085 0.3990987 0.4226090 :EIG00046: 0.4226090 0.4451086 0.4999405 0.6154110 0.6154110 :EIG00051: 0.6699531 0.6775814 0.7194948 0.7197452 0.7792357 :EIG00056: 0.7975359 0.8166646 0.8668167 0.8668167 0.8747750 :EIG00061: 0.8777993 0.8777993 0.9235409 0.9293449 1.0158438 :EIG00066: 1.0246637 1.0246637 1.1679569 1.2417533 1.2549841 :EIG00071: 1.2549841 1.2788328 1.4460747 1.4484778 1.4513854 :EIG00076: 1.4513854 1.4623920 1.4623920 1.5029022 1.5633618 :EIG00081: 1.6045880 1.6794473 1.7255325 1.7284239 1.7284239 :EIG00086: 1.7944266 1.8117909 1.8117909 1.8269815 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181277 0.227242 2.00000000 :BAN00039: 39 0.206585 0.284543 2.00000000 :BAN00040: 40 0.227843 0.285191 2.00000000 :BAN00041: 41 0.262660 0.317393 2.00000000 :BAN00042: 42 0.284884 0.353158 2.00000000 :BAN00043: 43 0.288740 0.388045 2.00000000 :BAN00044: 44 0.291149 0.399106 2.00000000 :BAN00045: 45 0.347907 0.423094 1.91148447 :BAN00046: 46 0.347907 0.423094 1.87313491 :BAN00047: 47 0.377860 0.509097 0.11852127 :BAN00048: 48 0.378059 0.523454 0.09685935 :BAN00049: 49 0.469625 0.615411 0.00000000 :BAN00050: 50 0.469625 0.615411 0.00000000 :BAN00051: 51 0.658863 0.741102 0.00000000 :BAN00052: 52 0.675913 0.760153 0.00000000 :BAN00053: 53 0.716626 0.785601 0.00000000 Energy to separate low and high energystates: -0.11234 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89936 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49460 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059994 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3933 6.4420 6.1896 0.0280 2.1279 4.3141 0.0000 1.3086 1.2578 1.1946 2.4286 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3909 6.0631 -3.4458 0.0731 -0.3787 0.0061 -0.6138 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3030 0.1666 0.3789 0.1998 6.1165 0.3309 0.0219 0.2471 :VZZ001: EFG INSIDE SPHERE 1 = 1.050746 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788516 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591210.0138 0.0104 0.5472 1.0441 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0841 -0.3475 0.0107 -0.5231 9.9573 -2.1087 0.0003 -2.3624 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0868 0.1773 1.5806 0.2037 0.0565 0.3127 0.0101 0.3288 :VZZ002: EFG INSIDE SPHERE 2 = -4.394511 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892903 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5352 5.6114 -1.1426 0.0056 -0.9325 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0799 0.1782 0.1358 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.032150 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346749 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3415 0.0406 -1.1519 0.0117 -1.2818 0.0048 -1.3079 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1426 5.3196 0.0073 0.0096 0.1440 0.0019 0.1042 :VZZ004: EFG INSIDE SPHERE 4 = 1.324491 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.915917808 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.296924628 = 26.1753116919 sum_i Sigma_oo(i)*n(i)/2= 81.9281258805 *n/2= 81.9179703227 :EORB -0.679281247652 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385012066 Ry :2S 001: 2S -59.310363207 Ry :2PP001: 2P* -51.012477029 Ry :2P 001: 2P -50.095062414 Ry :3S 001: 3S -5.978544303 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 616.729 0.000 0.000 -616.729 :1S 002: 1S -860.212114167 Ry :2S 002: 2S -108.345264487 Ry :2PP002: 2P* -96.701716940 Ry :2P 002: 2P -94.014445776 Ry :3S 002: 3S -13.102648347 Ry :3PP002: 3P* -9.191625064 Ry :3P 002: 3P -8.822588207 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.361 0.000 0.000 97.361 :1S 003: 1S -289.310927379 Ry :2S 003: 2S -29.514940147 Ry :2PP003: 2P* -23.843589194 Ry :2P 003: 2P -23.572553340 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777490861 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.972665 0.000000 14883.106742 14889.079407 :RTO002: 2 39.003876 0.000000 34991.539544 35030.543420 :RTO003: 3 61.134153 0.000000 6037.072036 6098.206189 :RTO004: 4 23.386892 0.000000 439.213072 462.599964 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8236032 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0590605 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7876565 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929032 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467492 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8273167 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0589547 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877066 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928921 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467882 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001128 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000787 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000447 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000442 :DIS : CHARGE DISTANCE ( 0.0001128 for atom 1 spin 1) 0.0000701 :BIG check (qbig,qrms,qtot) 0.376D-04 0.535D-04 0.701D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95765 DISTAN 0.0000651 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0000829 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.509D+01 :INFO : Number of Memory Steps 8 Skipping 429 :INFO : Reduction 0.4478 Expected 0.3021 Next 0.9950 All 0.2880 :INFO : Bounds 0.985D-01 0.200D+00 0.101D+00 0.985D-01 :DIRM : MEMORY 8/8 RESCALE 5.091 RED 0.448 PRED 0.302 NEXT 0.995 :INFO : DMIXM and Projections 0.985D-01 0.995D+00 :DIRP : |BROYD|= 0.117D-03 |PRATT|= 0.120D-03 ANGLE= 14.2 DEGREES :DIRB : |BROYD|= 0.387D-03 |PRATT|= 0.363D-03 ANGLE= 17.9 DEGREES MSEC1 MIXING SCHEME WITH 0.098 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8273115 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0589656 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877013 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928927 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467847 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.909018 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 173.391 0.000 0.000 173.391 partial forces :FOR003: 3.ATOM 2.986 0.000 0.000 -2.986 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 173.391 partial forces :FCA003: 3.ATOM 0.000 0.000 -2.986 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 173.391000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -2.986000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE913:913. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39279E+00 :EFG001: EFG = 0.99141 *10**21 V / m**2 V20 TOT/SRF= 0.85858 -0.02267 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49570 0.00000 0.00000 -0.49570 0.00000 0.00000 0.00000 -0.49570 0.00000 0.00000 -0.49570 0.00000 0.00000 0.00000 0.99141 0.00000 0.00000 0.99141 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17756E+00 :EFG002: EFG = -4.39696 *10**21 V / m**2 V20 TOT/SRF= -3.80788 -0.01415 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19848 0.00000 0.00000 2.19848 0.00000 0.00000 0.00000 2.19848 0.00000 0.00000 2.19848 0.00000 0.00000 0.00000 -4.39696 0.00000 0.00000 -4.39696 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10524E+00 :EFG003: EFG = -0.04195 *10**21 V / m**2 V20 TOT/SRF= -0.03633 -0.01091 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02098 0.00000 0.00000 0.02098 0.00000 0.00000 0.00000 0.02098 0.00000 0.00000 0.02098 0.00000 0.00000 0.00000 -0.04195 0.00000 0.00000 -0.04195 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51423E+00 :EFG004: EFG = 1.30261 *10**21 V / m**2 V20 TOT/SRF= 1.12809 -0.01516 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65131 0.00000 0.00000 -0.65131 0.00000 0.00000 0.00000 -0.65131 0.00000 0.00000 -0.65131 0.00000 0.00000 0.00000 1.30261 0.00000 0.00000 1.30261 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 790.402 0.000 0.000 790.402 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.355 0.000 0.000 -100.355 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4166201E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4166201E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3900659E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3900659E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312400E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312400E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104720E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104720E-01 :DEN : DENSITY INTEGRALS = -7306.529918 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51791 0.20487 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28666 -0.51791 -0.76874 v5,v5c,v5x -0.51997 0.20487 -0.72484 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14893 0.74863 -0.59970 v5,v5c,v5x 0.14893 0.74863 -0.59970 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3150 E(BOTTOM)= 0.070 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4904493 -3.4904493 -3.4840578 -3.4840578 -3.4811332 :EIG00006: -3.4797205 -2.5415150 -2.5387695 -2.1100253 -2.1098614 :EIG00011: -2.1090596 -2.1090593 -2.1086967 -2.1086967 -2.1086181 :EIG00016: -2.1086181 -2.1072312 -2.1072175 -1.3821272 -1.3257437 :EIG00021: -1.1458913 -1.1458913 -1.1418703 -1.1415803 -1.1415803 :EIG00026: -1.1167942 -0.4272098 -0.3423384 -0.0394841 -0.0394841 :EIG00031: -0.0339159 0.0031265 0.0697017 0.0697017 0.1105418 :EIG00036: 0.1570881 0.1959692 0.1959692 0.2388005 0.2829937 :EIG00041: 0.2829937 0.3505582 0.3764029 0.3991022 0.4226044 :EIG00046: 0.4226044 0.4451125 0.4999404 0.6154086 0.6154086 :EIG00051: 0.6699510 0.6775814 0.7194943 0.7197450 0.7792393 :EIG00056: 0.7975377 0.8166683 0.8668181 0.8668181 0.8747761 :EIG00061: 0.8778010 0.8778010 0.9235406 0.9293417 1.0158427 :EIG00066: 1.0246635 1.0246635 1.1679565 1.2417523 1.2549840 :EIG00071: 1.2549840 1.2788352 1.4460732 1.4484754 1.4513834 :EIG00076: 1.4513834 1.4623918 1.4623918 1.5029025 1.5633583 :EIG00081: 1.6045870 1.6794468 1.7255302 1.7284231 1.7284231 :EIG00086: 1.7944284 1.8117904 1.8117904 1.8269780 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181274 0.227240 2.00000000 :BAN00039: 39 0.206581 0.284539 2.00000000 :BAN00040: 40 0.227840 0.285190 2.00000000 :BAN00041: 41 0.262657 0.317392 2.00000000 :BAN00042: 42 0.284880 0.353151 2.00000000 :BAN00043: 43 0.288735 0.388039 2.00000000 :BAN00044: 44 0.291146 0.399109 2.00000000 :BAN00045: 45 0.347902 0.423089 1.91149440 :BAN00046: 46 0.347902 0.423089 1.87313356 :BAN00047: 47 0.377854 0.509095 0.11852256 :BAN00048: 48 0.378053 0.523453 0.09684948 :BAN00049: 49 0.469623 0.615409 0.00000000 :BAN00050: 50 0.469623 0.615409 0.00000000 :BAN00051: 51 0.658864 0.741101 0.00000000 :BAN00052: 52 0.675913 0.760153 0.00000000 :BAN00053: 53 0.716622 0.785602 0.00000000 Energy to separate low and high energystates: -0.11234 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89935 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49454 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.060115 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3932 6.4421 6.1897 0.0280 2.1279 4.3142 0.0000 1.3099 1.2569 1.1938 2.4291 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3909 6.0631 -3.4458 0.0731 -0.3787 0.0061 -0.6138 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3030 0.1666 0.3790 0.1998 6.1166 0.3308 0.0219 0.2472 :VZZ001: EFG INSIDE SPHERE 1 = 0.968074 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788385 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591110.0138 0.0104 0.5472 1.0439 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0841 -0.3475 0.0107 -0.5231 9.9573 -2.1087 0.0003 -2.3624 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1775 1.5804 0.2038 0.0565 0.3126 0.0101 0.3288 :VZZ002: EFG INSIDE SPHERE 2 = -4.410408 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892870 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5352 5.6114 -1.1426 0.0056 -0.9325 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0963 0.0965 0.0798 0.1782 0.1358 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.031916 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346750 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3415 0.0406 -1.1519 0.0117 -1.2818 0.0048 -1.3079 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1426 5.3196 0.0073 0.0096 0.1439 0.0019 0.1041 :VZZ004: EFG INSIDE SPHERE 4 = 1.324964 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.916365086 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3059680177 = 26.1763171692 sum_i Sigma_oo(i)*n(i)/2= 81.9344297698 *n/2= 81.9702625315 :EORB -0.68563870737 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385016981 Ry :2S 001: 2S -59.310364760 Ry :2PP001: 2P* -51.012478874 Ry :2P 001: 2P -50.095064230 Ry :3S 001: 3S -5.978546599 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 616.910 0.000 0.000 -616.910 :1S 002: 1S -860.212107323 Ry :2S 002: 2S -108.345259473 Ry :2PP002: 2P* -96.701711545 Ry :2P 002: 2P -94.014440433 Ry :3S 002: 3S -13.102648872 Ry :3PP002: 3P* -9.191625619 Ry :3P 002: 3P -8.822588857 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.359 0.000 0.000 97.359 :1S 003: 1S -289.310914848 Ry :2S 003: 2S -29.514931818 Ry :2PP003: 2P* -23.843580391 Ry :2P 003: 2P -23.572544567 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777494100 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.972443 0.000000 14883.107759 14889.080202 :RTO002: 2 39.004617 0.000000 34991.539809 35030.544426 :RTO003: 3 61.134004 0.000000 6037.072041 6098.206045 :RTO004: 4 23.386898 0.000000 439.213071 462.599969 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8236889 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0591812 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7875254 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928696 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467502 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8273115 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0589656 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877013 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928927 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467847 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002404 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001832 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000454 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000358 :DIS : CHARGE DISTANCE ( 0.0002404 for atom 1 spin 1) 0.0001262 :BIG check (qbig,qrms,qtot) 0.801D-04 0.109D-03 0.126D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95759 DISTAN 0.0001214 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0001083 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.469D+01 :INFO : Number of Memory Steps 8 Skipping 430 :INFO : Reduction 1.6090 Expected 0.9950 Next 0.6433 All 1.3692 :INFO : Bounds 0.719D-01 0.200D+00 0.155D+00 0.719D-01 :DIRM : MEMORY 8/8 RESCALE 4.693 RED 1.609 PRED 0.995 NEXT 0.643 :INFO : DMIXM and Projections 0.719D-01 0.643D+00 :DIRP : |BROYD|= 0.240D-03 |PRATT|= 0.151D-03 ANGLE= 53.7 DEGREES :DIRB : |BROYD|= 0.765D-03 |PRATT|= 0.360D-03 ANGLE= 37.3 DEGREES MSEC1 MIXING SCHEME WITH 0.072 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8273112 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0589789 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7876946 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928869 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467840 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.915751 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 173.492 0.000 0.000 173.492 partial forces :FOR003: 3.ATOM 2.996 0.000 0.000 -2.996 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 173.492 partial forces :FCA003: 3.ATOM 0.000 0.000 -2.996 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 173.492000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -2.996000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE914:914. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39279E+00 :EFG001: EFG = 0.98043 *10**21 V / m**2 V20 TOT/SRF= 0.84908 -0.02270 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49021 0.00000 0.00000 -0.49021 0.00000 0.00000 0.00000 -0.49021 0.00000 0.00000 -0.49021 0.00000 0.00000 0.00000 0.98043 0.00000 0.00000 0.98043 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17756E+00 :EFG002: EFG = -4.39843 *10**21 V / m**2 V20 TOT/SRF= -3.80916 -0.01414 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19922 0.00000 0.00000 2.19922 0.00000 0.00000 0.00000 2.19922 0.00000 0.00000 2.19922 0.00000 0.00000 0.00000 -4.39843 0.00000 0.00000 -4.39843 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10523E+00 :EFG003: EFG = -0.04304 *10**21 V / m**2 V20 TOT/SRF= -0.03727 -0.01090 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02152 0.00000 0.00000 0.02152 0.00000 0.00000 0.00000 0.02152 0.00000 0.00000 0.02152 0.00000 0.00000 0.00000 -0.04304 0.00000 0.00000 -0.04304 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51423E+00 :EFG004: EFG = 1.30301 *10**21 V / m**2 V20 TOT/SRF= 1.12844 -0.01517 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65150 0.00000 0.00000 -0.65150 0.00000 0.00000 0.00000 -0.65150 0.00000 0.00000 -0.65150 0.00000 0.00000 0.00000 1.30301 0.00000 0.00000 1.30301 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 790.277 0.000 0.000 790.277 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.347 0.000 0.000 -100.347 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4165861E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4165861E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3900452E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3900452E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312410E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312410E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104730E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104730E-01 :DEN : DENSITY INTEGRALS = -7306.529482 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51793 0.20487 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28667 -0.51793 -0.76874 v5,v5c,v5x -0.51997 0.20487 -0.72484 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14892 0.74862 -0.59970 v5,v5c,v5x 0.14892 0.74862 -0.59970 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3150 E(BOTTOM)= 0.070 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4904683 -3.4904683 -3.4840768 -3.4840768 -3.4811003 :EIG00006: -3.4796875 -2.5415191 -2.5387736 -2.1100292 -2.1098654 :EIG00011: -2.1090637 -2.1090634 -2.1087005 -2.1087005 -2.1086219 :EIG00016: -2.1086219 -2.1072350 -2.1072213 -1.3821289 -1.3257451 :EIG00021: -1.1458949 -1.1458949 -1.1418746 -1.1415839 -1.1415839 :EIG00026: -1.1167982 -0.4272118 -0.3423395 -0.0394859 -0.0394859 :EIG00031: -0.0339175 0.0031253 0.0697002 0.0697002 0.1105424 :EIG00036: 0.1570758 0.1959744 0.1959744 0.2387799 0.2829960 :EIG00041: 0.2829960 0.3505757 0.3764161 0.3990786 0.4226094 :EIG00046: 0.4226094 0.4450888 0.4999375 0.6154124 0.6154124 :EIG00051: 0.6699488 0.6775831 0.7194842 0.7197461 0.7792370 :EIG00056: 0.7975348 0.8166661 0.8668143 0.8668143 0.8747744 :EIG00061: 0.8777982 0.8777982 0.9235407 0.9293451 1.0158457 :EIG00066: 1.0246595 1.0246595 1.1679512 1.2417500 1.2549822 :EIG00071: 1.2549822 1.2788343 1.4460697 1.4484755 1.4513825 :EIG00076: 1.4513825 1.4623908 1.4623908 1.5029004 1.5633579 :EIG00081: 1.6045851 1.6794477 1.7255262 1.7284220 1.7284220 :EIG00086: 1.7944251 1.8117877 1.8117877 1.8269798 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181272 0.227237 2.00000000 :BAN00039: 39 0.206584 0.284544 2.00000000 :BAN00040: 40 0.227837 0.285190 2.00000000 :BAN00041: 41 0.262654 0.317382 2.00000000 :BAN00042: 42 0.284877 0.353166 2.00000000 :BAN00043: 43 0.288740 0.388051 2.00000000 :BAN00044: 44 0.291142 0.399086 2.00000000 :BAN00045: 45 0.347909 0.423094 1.91146350 :BAN00046: 46 0.347909 0.423094 1.87314700 :BAN00047: 47 0.377864 0.509095 0.11850912 :BAN00048: 48 0.378063 0.523451 0.09688038 :BAN00049: 49 0.469619 0.615412 0.00000000 :BAN00050: 50 0.469619 0.615412 0.00000000 :BAN00051: 51 0.658864 0.741101 0.00000000 :BAN00052: 52 0.675915 0.760151 0.00000000 :BAN00053: 53 0.716621 0.785599 0.00000000 Energy to separate low and high energystates: -0.11234 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89935 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49453 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.060102 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3932 6.4421 6.1896 0.0280 2.1279 4.3142 0.0000 1.3098 1.2570 1.1939 2.4290 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3909 6.0631 -3.4458 0.0731 -0.3787 0.0061 -0.6138 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3030 0.1666 0.3790 0.1998 6.1165 0.3308 0.0219 0.2472 :VZZ001: EFG INSIDE SPHERE 1 = 0.983851 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788387 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591110.0138 0.0104 0.5472 1.0439 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0841 -0.3475 0.0107 -0.5231 9.9573 -2.1087 0.0003 -2.3625 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1775 1.5804 0.2038 0.0565 0.3126 0.0101 0.3288 :VZZ002: EFG INSIDE SPHERE 2 = -4.410479 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892874 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5352 5.6114 -1.1426 0.0056 -0.9325 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0963 0.0965 0.0798 0.1782 0.1358 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.031903 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346750 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3415 0.0406 -1.1519 0.0117 -1.2818 0.0048 -1.3079 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1426 5.3196 0.0073 0.0096 0.1439 0.0019 0.1041 :VZZ004: EFG INSIDE SPHERE 4 = 1.324925 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.916581185 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3059680177 = 26.1763171692 sum_i Sigma_oo(i)*n(i)/2= 81.9344297698 *n/2= 81.9702625315 :EORB -0.68563870737 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385025874 Ry :2S 001: 2S -59.310365485 Ry :2PP001: 2P* -51.012480335 Ry :2P 001: 2P -50.095065622 Ry :3S 001: 3S -5.978548266 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 616.824 0.000 0.000 -616.824 :1S 002: 1S -860.212104991 Ry :2S 002: 2S -108.345259786 Ry :2PP002: 2P* -96.701711379 Ry :2P 002: 2P -94.014440334 Ry :3S 002: 3S -13.102653008 Ry :3PP002: 3P* -9.191629688 Ry :3P 002: 3P -8.822592952 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.344 0.000 0.000 97.344 :1S 003: 1S -289.310920031 Ry :2S 003: 2S -29.514937345 Ry :2PP003: 2P* -23.843585877 Ry :2P 003: 2P -23.572550055 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777490879 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.972449 0.000000 14883.109710 14889.082159 :RTO002: 2 39.004694 0.000000 34991.540824 35030.545518 :RTO003: 3 61.134038 0.000000 6037.072126 6098.206165 :RTO004: 4 23.386891 0.000000 439.213059 462.599950 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8237028 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0591682 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7875275 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928740 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467499 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8273112 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0589789 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7876946 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928869 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467840 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002184 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001788 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000442 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000361 :DIS : CHARGE DISTANCE ( 0.0002184 for atom 1 spin 1) 0.0001194 :BIG check (qbig,qrms,qtot) 0.728D-04 0.102D-03 0.119D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95750 DISTAN 0.0001103 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0000825 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.428D+01 :INFO : Number of Memory Steps 8 Skipping 431 :INFO : Reduction 0.8389 Expected 0.6433 Next 0.7255 All 0.7862 :INFO : Bounds 0.915D-01 0.200D+00 0.138D+00 0.915D-01 :DIRM : MEMORY 8/8 RESCALE 4.284 RED 0.839 PRED 0.643 NEXT 0.725 :INFO : DMIXM and Projections 0.915D-01 0.725D+00 :DIRP : |BROYD|= 0.241D-03 |PRATT|= 0.159D-03 ANGLE= 18.9 DEGREES :DIRB : |BROYD|= 0.781D-03 |PRATT|= 0.354D-03 ANGLE= 27.0 DEGREES MSEC1 MIXING SCHEME WITH 0.091 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8273288 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0589986 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7876702 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928832 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467837 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.915745 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 173.453 0.000 0.000 173.453 partial forces :FOR003: 3.ATOM 3.003 0.000 0.000 -3.003 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 173.453 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.003 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 173.453000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.003000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE915:915. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39279E+00 :EFG001: EFG = 0.96975 *10**21 V / m**2 V20 TOT/SRF= 0.83983 -0.02275 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48488 0.00000 0.00000 -0.48488 0.00000 0.00000 0.00000 -0.48488 0.00000 0.00000 -0.48488 0.00000 0.00000 0.00000 0.96975 0.00000 0.00000 0.96975 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17755E+00 :EFG002: EFG = -4.40119 *10**21 V / m**2 V20 TOT/SRF= -3.81154 -0.01413 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20060 0.00000 0.00000 2.20060 0.00000 0.00000 0.00000 2.20060 0.00000 0.00000 2.20060 0.00000 0.00000 0.00000 -4.40119 0.00000 0.00000 -4.40119 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10524E+00 :EFG003: EFG = -0.04355 *10**21 V / m**2 V20 TOT/SRF= -0.03772 -0.01089 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02178 0.00000 0.00000 0.02178 0.00000 0.00000 0.00000 0.02178 0.00000 0.00000 0.02178 0.00000 0.00000 0.00000 -0.04355 0.00000 0.00000 -0.04355 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51423E+00 :EFG004: EFG = 1.30322 *10**21 V / m**2 V20 TOT/SRF= 1.12862 -0.01518 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65161 0.00000 0.00000 -0.65161 0.00000 0.00000 0.00000 -0.65161 0.00000 0.00000 -0.65161 0.00000 0.00000 0.00000 1.30322 0.00000 0.00000 1.30322 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 790.430 0.000 0.000 790.430 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.362 0.000 0.000 -100.362 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4164601E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4164601E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3900207E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3900207E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312418E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312418E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104727E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104727E-01 :DEN : DENSITY INTEGRALS = -7306.528257 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51796 0.20487 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28670 -0.51796 -0.76874 v5,v5c,v5x -0.51997 0.20487 -0.72484 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14892 0.74862 -0.59970 v5,v5c,v5x 0.14892 0.74862 -0.59970 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3150 E(BOTTOM)= 0.070 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4904888 -3.4904888 -3.4840973 -3.4840973 -3.4810688 :EIG00006: -3.4796559 -2.5415198 -2.5387743 -2.1100445 -2.1098806 :EIG00011: -2.1090790 -2.1090787 -2.1087155 -2.1087155 -2.1086370 :EIG00016: -2.1086370 -2.1072500 -2.1072363 -1.3821283 -1.3257445 :EIG00021: -1.1458950 -1.1458950 -1.1418757 -1.1415839 -1.1415839 :EIG00026: -1.1167992 -0.4272196 -0.3423464 -0.0394852 -0.0394852 :EIG00031: -0.0339178 0.0031262 0.0697008 0.0697008 0.1105402 :EIG00036: 0.1570611 0.1959770 0.1959770 0.2387574 0.2829947 :EIG00041: 0.2829947 0.3505922 0.3764284 0.3990534 0.4226124 :EIG00046: 0.4226124 0.4450635 0.4999333 0.6154135 0.6154135 :EIG00051: 0.6699457 0.6775865 0.7194726 0.7197485 0.7792380 :EIG00056: 0.7975342 0.8166670 0.8668122 0.8668122 0.8747738 :EIG00061: 0.8777974 0.8777974 0.9235415 0.9293482 1.0158496 :EIG00066: 1.0246540 1.0246540 1.1679459 1.2417456 1.2549796 :EIG00071: 1.2549796 1.2788345 1.4460635 1.4484728 1.4513817 :EIG00076: 1.4513817 1.4623896 1.4623896 1.5028998 1.5633556 :EIG00081: 1.6045842 1.6794503 1.7255240 1.7284214 1.7284214 :EIG00086: 1.7944259 1.8117837 1.8117837 1.8269826 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181267 0.227232 2.00000000 :BAN00039: 39 0.206585 0.284548 2.00000000 :BAN00040: 40 0.227832 0.285187 2.00000000 :BAN00041: 41 0.262647 0.317371 2.00000000 :BAN00042: 42 0.284871 0.353181 2.00000000 :BAN00043: 43 0.288743 0.388062 2.00000000 :BAN00044: 44 0.291134 0.399061 2.00000000 :BAN00045: 45 0.347915 0.423097 1.91143283 :BAN00046: 46 0.347915 0.423097 1.87316079 :BAN00047: 47 0.377872 0.509094 0.11849440 :BAN00048: 48 0.378071 0.523446 0.09691198 :BAN00049: 49 0.469614 0.615414 0.00000000 :BAN00050: 50 0.469614 0.615414 0.00000000 :BAN00051: 51 0.658866 0.741101 0.00000000 :BAN00052: 52 0.675918 0.760150 0.00000000 :BAN00053: 53 0.716618 0.785598 0.00000000 Energy to separate low and high energystates: -0.11234 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89935 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49453 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.060081 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3932 6.4421 6.1896 0.0280 2.1279 4.3142 0.0000 1.3097 1.2572 1.1940 2.4288 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4458 0.0731 -0.3787 0.0061 -0.6138 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3030 0.1666 0.3790 0.1998 6.1165 0.3308 0.0219 0.2472 :VZZ001: EFG INSIDE SPHERE 1 = 0.999578 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788409 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591110.0138 0.0104 0.5472 1.0439 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0841 -0.3475 0.0107 -0.5231 9.9573 -2.1087 0.0003 -2.3625 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1775 1.5804 0.2038 0.0565 0.3126 0.0101 0.3288 :VZZ002: EFG INSIDE SPHERE 2 = -4.410675 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892875 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5352 5.6114 -1.1426 0.0056 -0.9325 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0963 0.0965 0.0798 0.1782 0.1358 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.031889 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346751 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3415 0.0406 -1.1520 0.0117 -1.2818 0.0048 -1.3079 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1426 5.3196 0.0073 0.0096 0.1439 0.0019 0.1041 :VZZ004: EFG INSIDE SPHERE 4 = 1.324910 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.917029218 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3059680177 = 26.1763171692 sum_i Sigma_oo(i)*n(i)/2= 81.9344297698 *n/2= 81.9702625315 :EORB -0.68563870737 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385035521 Ry :2S 001: 2S -59.310371325 Ry :2PP001: 2P* -51.012486580 Ry :2P 001: 2P -50.095071829 Ry :3S 001: 3S -5.978551510 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 616.901 0.000 0.000 -616.901 :1S 002: 1S -860.212119146 Ry :2S 002: 2S -108.345274019 Ry :2PP002: 2P* -96.701725543 Ry :2P 002: 2P -94.014454509 Ry :3S 002: 3S -13.102668527 Ry :3PP002: 3P* -9.191645163 Ry :3P 002: 3P -8.822608428 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.342 0.000 0.000 97.342 :1S 003: 1S -289.310925581 Ry :2S 003: 2S -29.514940835 Ry :2PP003: 2P* -23.843589593 Ry :2P 003: 2P -23.572553756 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777492907 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.972434 0.000000 14883.110778 14889.083212 :RTO002: 2 39.004973 0.000000 34991.541371 35030.546344 :RTO003: 3 61.134058 0.000000 6037.072202 6098.206261 :RTO004: 4 23.386903 0.000000 439.213060 462.599964 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8236986 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0591470 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7875490 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928744 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467512 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8273288 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0589986 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7876702 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928832 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467837 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001911 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001395 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000473 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000313 :DIS : CHARGE DISTANCE ( 0.0001911 for atom 1 spin 1) 0.0001023 :BIG check (qbig,qrms,qtot) 0.637D-04 0.860D-04 0.102D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95743 DISTAN 0.0000923 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0000586 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.390D+01 :INFO : Number of Memory Steps 8 Skipping 432 :INFO : Reduction 0.7759 Expected 0.7255 Next 0.5673 All 0.7332 :INFO : Bounds 0.125D+00 0.200D+00 0.176D+00 0.125D+00 :DIRM : MEMORY 8/8 RESCALE 3.896 RED 0.776 PRED 0.725 NEXT 0.567 :INFO : DMIXM and Projections 0.125D+00 0.567D+00 :DIRP : |BROYD|= 0.756D-03 |PRATT|= 0.165D-03 ANGLE= 22.5 DEGREES :DIRB : |BROYD|= 0.169D-02 |PRATT|= 0.348D-03 ANGLE= 23.2 DEGREES MSEC1 MIXING SCHEME WITH 0.125 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8273801 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0590540 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7875994 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928769 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467796 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.915738 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 173.529 0.000 0.000 173.529 partial forces :FOR003: 3.ATOM 3.020 0.000 0.000 -3.020 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 173.529 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.020 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 173.529000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.020000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE916:916. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39280E+00 :EFG001: EFG = 0.96126 *10**21 V / m**2 V20 TOT/SRF= 0.83248 -0.02281 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48063 0.00000 0.00000 -0.48063 0.00000 0.00000 0.00000 -0.48063 0.00000 0.00000 -0.48063 0.00000 0.00000 0.00000 0.96126 0.00000 0.00000 0.96126 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17753E+00 :EFG002: EFG = -4.41034 *10**21 V / m**2 V20 TOT/SRF= -3.81947 -0.01410 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20517 0.00000 0.00000 2.20517 0.00000 0.00000 0.00000 2.20517 0.00000 0.00000 2.20517 0.00000 0.00000 0.00000 -4.41034 0.00000 0.00000 -4.41034 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10523E+00 :EFG003: EFG = -0.04314 *10**21 V / m**2 V20 TOT/SRF= -0.03736 -0.01088 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02157 0.00000 0.00000 0.02157 0.00000 0.00000 0.00000 0.02157 0.00000 0.00000 0.02157 0.00000 0.00000 0.00000 -0.04314 0.00000 0.00000 -0.04314 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51423E+00 :EFG004: EFG = 1.30339 *10**21 V / m**2 V20 TOT/SRF= 1.12877 -0.01518 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65170 0.00000 0.00000 -0.65170 0.00000 0.00000 0.00000 -0.65170 0.00000 0.00000 -0.65170 0.00000 0.00000 0.00000 1.30339 0.00000 0.00000 1.30339 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 791.401 0.000 0.000 791.401 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.259 0.000 0.000 -100.259 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4158894E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4158894E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3899644E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3899644E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312461E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312461E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104703E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104703E-01 :DEN : DENSITY INTEGRALS = -7306.525660 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51798 0.20487 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28672 -0.51798 -0.76875 v5,v5c,v5x -0.51997 0.20487 -0.72484 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14892 0.74862 -0.59970 v5,v5c,v5x 0.14892 0.74862 -0.59970 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3150 E(BOTTOM)= 0.070 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4905114 -3.4905114 -3.4841201 -3.4841201 -3.4810412 :EIG00006: -3.4796283 -2.5415237 -2.5387782 -2.1100698 -2.1099059 :EIG00011: -2.1091044 -2.1091041 -2.1087399 -2.1087399 -2.1086614 :EIG00016: -2.1086614 -2.1072738 -2.1072601 -1.3821382 -1.3257554 :EIG00021: -1.1458976 -1.1458976 -1.1418811 -1.1415866 -1.1415866 :EIG00026: -1.1168054 -0.4272325 -0.3423595 -0.0394946 -0.0394946 :EIG00031: -0.0339276 0.0031169 0.0696900 0.0696900 0.1105362 :EIG00036: 0.1570456 0.1959795 0.1959795 0.2387351 0.2829917 :EIG00041: 0.2829917 0.3506095 0.3764409 0.3990282 0.4226153 :EIG00046: 0.4226153 0.4450376 0.4999273 0.6154118 0.6154118 :EIG00051: 0.6699418 0.6775893 0.7194588 0.7197508 0.7792364 :EIG00056: 0.7975308 0.8166656 0.8668072 0.8668072 0.8747712 :EIG00061: 0.8777936 0.8777936 0.9235378 0.9293529 1.0158541 :EIG00066: 1.0246473 1.0246473 1.1679387 1.2417392 1.2549754 :EIG00071: 1.2549754 1.2788302 1.4460563 1.4484708 1.4513845 :EIG00076: 1.4513845 1.4623848 1.4623848 1.5029012 1.5633487 :EIG00081: 1.6045825 1.6794548 1.7255272 1.7284224 1.7284224 :EIG00086: 1.7944223 1.8117782 1.8117782 1.8269898 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181262 0.227225 2.00000000 :BAN00039: 39 0.206586 0.284553 2.00000000 :BAN00040: 40 0.227825 0.285182 2.00000000 :BAN00041: 41 0.262638 0.317360 2.00000000 :BAN00042: 42 0.284868 0.353195 2.00000000 :BAN00043: 43 0.288746 0.388073 2.00000000 :BAN00044: 44 0.291125 0.399035 2.00000000 :BAN00045: 45 0.347920 0.423100 1.91140161 :BAN00046: 46 0.347920 0.423100 1.87317412 :BAN00047: 47 0.377880 0.509092 0.11847980 :BAN00048: 48 0.378079 0.523440 0.09694447 :BAN00049: 49 0.469607 0.615412 0.00000000 :BAN00050: 50 0.469607 0.615412 0.00000000 :BAN00051: 51 0.658868 0.741100 0.00000000 :BAN00052: 52 0.675921 0.760148 0.00000000 :BAN00053: 53 0.716614 0.785596 0.00000000 Energy to separate low and high energystates: -0.11235 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89935 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49452 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.060046 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3932 6.4421 6.1896 0.0280 2.1279 4.3142 0.0000 1.3096 1.2574 1.1941 2.4286 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4458 0.0731 -0.3787 0.0061 -0.6138 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3030 0.1666 0.3790 0.1998 6.1165 0.3308 0.0219 0.2472 :VZZ001: EFG INSIDE SPHERE 1 = 1.014500 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788461 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591110.0138 0.0104 0.5472 1.0439 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0841 -0.3476 0.0107 -0.5231 9.9573 -2.1088 0.0003 -2.3626 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1774 1.5805 0.2038 0.0565 0.3126 0.0101 0.3288 :VZZ002: EFG INSIDE SPHERE 2 = -4.411132 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892872 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5352 5.6114 -1.1426 0.0056 -0.9326 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0963 0.0965 0.0798 0.1782 0.1358 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.031874 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346764 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3415 0.0406 -1.1520 0.0117 -1.2818 0.0048 -1.3079 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1426 5.3196 0.0072 0.0096 0.1439 0.0019 0.1041 :VZZ004: EFG INSIDE SPHERE 4 = 1.324767 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.917956907 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3059680177 = 26.1763171692 sum_i Sigma_oo(i)*n(i)/2= 81.9344297698 *n/2= 81.9702625315 :EORB -0.68563870737 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385058621 Ry :2S 001: 2S -59.310400844 Ry :2PP001: 2P* -51.012515865 Ry :2P 001: 2P -50.095101127 Ry :3S 001: 3S -5.978558846 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 617.494 0.000 0.000 -617.494 :1S 002: 1S -860.212143189 Ry :2S 002: 2S -108.345293790 Ry :2PP002: 2P* -96.701745797 Ry :2P 002: 2P -94.014474703 Ry :3S 002: 3S -13.102692991 Ry :3PP002: 3P* -9.191669789 Ry :3P 002: 3P -8.822633211 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.260 0.000 0.000 97.260 :1S 003: 1S -289.310934098 Ry :2S 003: 2S -29.514947296 Ry :2PP003: 2P* -23.843596284 Ry :2P 003: 2P -23.572560432 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777521982 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.972314 0.000000 14883.111269 14889.083583 :RTO002: 2 39.005597 0.000000 34991.540857 35030.546454 :RTO003: 3 61.134067 0.000000 6037.072276 6098.206343 :RTO004: 4 23.386970 0.000000 439.213089 462.600060 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8236429 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0591125 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7876011 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928717 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467641 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8273801 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0590540 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7875994 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928769 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467796 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000978 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000260 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000475 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000258 :DIS : CHARGE DISTANCE ( 0.0000978 for atom 1 spin 1) 0.0000493 :BIG check (qbig,qrms,qtot) 0.326D-04 0.406D-04 0.493D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95732 DISTAN 0.0000462 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0000289 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.359D+01 :INFO : Number of Memory Steps 8 Skipping 433 :INFO : Reduction 0.4971 Expected 0.5673 Next 0.7543 All 0.4950 :INFO : Bounds 0.250D+00 0.200D+00 0.133D+00 0.133D+00 :DIRM : MEMORY 8/8 RESCALE 3.590 RED 0.497 PRED 0.567 NEXT 0.754 :INFO : DMIXM and Projections 0.133D+00 0.754D+00 :DIRP : |BROYD|= 0.273D-03 |PRATT|= 0.811D-04 ANGLE= 21.5 DEGREES :DIRB : |BROYD|= 0.561D-03 |PRATT|= 0.180D-03 ANGLE= 37.9 DEGREES MSEC1 MIXING SCHEME WITH 0.133 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8273686 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0590795 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7875904 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928711 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467746 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.915729 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 173.907 0.000 0.000 173.907 partial forces :FOR003: 3.ATOM 2.999 0.000 0.000 -2.999 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 173.907 partial forces :FCA003: 3.ATOM 0.000 0.000 -2.999 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 173.907000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -2.999000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE917:917. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39281E+00 :EFG001: EFG = 0.96182 *10**21 V / m**2 V20 TOT/SRF= 0.83296 -0.02283 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48091 0.00000 0.00000 -0.48091 0.00000 0.00000 0.00000 -0.48091 0.00000 0.00000 -0.48091 0.00000 0.00000 0.00000 0.96182 0.00000 0.00000 0.96182 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17753E+00 :EFG002: EFG = -4.41452 *10**21 V / m**2 V20 TOT/SRF= -3.82308 -0.01410 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20726 0.00000 0.00000 2.20726 0.00000 0.00000 0.00000 2.20726 0.00000 0.00000 2.20726 0.00000 0.00000 0.00000 -4.41452 0.00000 0.00000 -4.41452 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10523E+00 :EFG003: EFG = -0.04376 *10**21 V / m**2 V20 TOT/SRF= -0.03790 -0.01086 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02188 0.00000 0.00000 0.02188 0.00000 0.00000 0.00000 0.02188 0.00000 0.00000 0.02188 0.00000 0.00000 0.00000 -0.04376 0.00000 0.00000 -0.04376 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51422E+00 :EFG004: EFG = 1.30390 *10**21 V / m**2 V20 TOT/SRF= 1.12921 -0.01519 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65195 0.00000 0.00000 -0.65195 0.00000 0.00000 0.00000 -0.65195 0.00000 0.00000 -0.65195 0.00000 0.00000 0.00000 1.30390 0.00000 0.00000 1.30390 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 791.679 0.000 0.000 791.679 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.168 0.000 0.000 -100.168 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4156190E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4156190E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3899303E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3899303E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312507E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312507E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104716E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104716E-01 :DEN : DENSITY INTEGRALS = -7306.526208 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51797 0.20486 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28672 -0.51797 -0.76875 v5,v5c,v5x -0.51998 0.20486 -0.72484 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14892 0.74862 -0.59970 v5,v5c,v5x 0.14892 0.74862 -0.59970 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3150 E(BOTTOM)= 0.070 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4905122 -3.4905122 -3.4841208 -3.4841208 -3.4810400 :EIG00006: -3.4796271 -2.5415291 -2.5387836 -2.1100606 -2.1098967 :EIG00011: -2.1090954 -2.1090951 -2.1087298 -2.1087298 -2.1086512 :EIG00016: -2.1086512 -2.1072632 -2.1072495 -1.3821485 -1.3257662 :EIG00021: -1.1459026 -1.1459026 -1.1418876 -1.1415916 -1.1415916 :EIG00026: -1.1168123 -0.4272293 -0.3423562 -0.0395050 -0.0395050 :EIG00031: -0.0339360 0.0031072 0.0696795 0.0696795 0.1105382 :EIG00036: 0.1570463 0.1959827 0.1959827 0.2387355 0.2829950 :EIG00041: 0.2829950 0.3506126 0.3764436 0.3990283 0.4226175 :EIG00046: 0.4226175 0.4450376 0.4999278 0.6154140 0.6154140 :EIG00051: 0.6699411 0.6775871 0.7194576 0.7197497 0.7792315 :EIG00056: 0.7975257 0.8166613 0.8668030 0.8668030 0.8747688 :EIG00061: 0.8777890 0.8777890 0.9235336 0.9293541 1.0158542 :EIG00066: 1.0246477 1.0246477 1.1679363 1.2417404 1.2549753 :EIG00071: 1.2549753 1.2788265 1.4460588 1.4484744 1.4513857 :EIG00076: 1.4513857 1.4623826 1.4623826 1.5029010 1.5633470 :EIG00081: 1.6045796 1.6794543 1.7255265 1.7284222 1.7284222 :EIG00086: 1.7944132 1.8117785 1.8117785 1.8269904 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181266 0.227228 2.00000000 :BAN00039: 39 0.206589 0.284556 2.00000000 :BAN00040: 40 0.227828 0.285184 2.00000000 :BAN00041: 41 0.262641 0.317361 2.00000000 :BAN00042: 42 0.284870 0.353198 2.00000000 :BAN00043: 43 0.288748 0.388076 2.00000000 :BAN00044: 44 0.291127 0.399035 2.00000000 :BAN00045: 45 0.347922 0.423102 1.91139953 :BAN00046: 46 0.347922 0.423102 1.87317541 :BAN00047: 47 0.377882 0.509093 0.11847911 :BAN00048: 48 0.378081 0.523442 0.09694595 :BAN00049: 49 0.469608 0.615414 0.00000000 :BAN00050: 50 0.469608 0.615414 0.00000000 :BAN00051: 51 0.658866 0.741098 0.00000000 :BAN00052: 52 0.675918 0.760145 0.00000000 :BAN00053: 53 0.716614 0.785593 0.00000000 Energy to separate low and high energystates: -0.11236 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89935 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49452 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.060049 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3932 6.4421 6.1896 0.0280 2.1279 4.3142 0.0000 1.3096 1.2574 1.1941 2.4286 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4458 0.0731 -0.3787 0.0061 -0.6138 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3030 0.1666 0.3790 0.1998 6.1165 0.3308 0.0219 0.2472 :VZZ001: EFG INSIDE SPHERE 1 = 1.015024 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788453 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591110.0138 0.0104 0.5472 1.0439 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0841 -0.3475 0.0107 -0.5231 9.9573 -2.1088 0.0003 -2.3626 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1774 1.5804 0.2038 0.0565 0.3126 0.0101 0.3288 :VZZ002: EFG INSIDE SPHERE 2 = -4.411064 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892875 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5352 5.6114 -1.1426 0.0056 -0.9326 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0798 0.1782 0.1358 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.031846 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346770 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3415 0.0406 -1.1520 0.0117 -1.2818 0.0048 -1.3079 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1426 5.3196 0.0072 0.0096 0.1439 0.0019 0.1041 :VZZ004: EFG INSIDE SPHERE 4 = 1.324621 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.917946826 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3059680177 = 26.1763171692 sum_i Sigma_oo(i)*n(i)/2= 81.9344297698 *n/2= 81.9702625315 :EORB -0.68563870737 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385065036 Ry :2S 001: 2S -59.310406673 Ry :2PP001: 2P* -51.012521732 Ry :2P 001: 2P -50.095106985 Ry :3S 001: 3S -5.978559554 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 617.691 0.000 0.000 -617.691 :1S 002: 1S -860.212122050 Ry :2S 002: 2S -108.345274535 Ry :2PP002: 2P* -96.701726098 Ry :2P 002: 2P -94.014455067 Ry :3S 002: 3S -13.102682495 Ry :3PP002: 3P* -9.191659410 Ry :3P 002: 3P -8.822623015 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.200 0.000 0.000 97.200 :1S 003: 1S -289.310920212 Ry :2S 003: 2S -29.514943748 Ry :2PP003: 2P* -23.843591586 Ry :2P 003: 2P -23.572555805 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777529093 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.972284 0.000000 14883.113096 14889.085380 :RTO002: 2 39.005570 0.000000 34991.541201 35030.546772 :RTO003: 3 61.134045 0.000000 6037.072247 6098.206292 :RTO004: 4 23.386974 0.000000 439.213079 462.600053 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8236369 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0591156 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7875930 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928744 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467695 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8273686 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0590795 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7875904 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928711 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467746 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000617 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000112 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000318 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000170 :DIS : CHARGE DISTANCE ( 0.0000617 for atom 1 spin 1) 0.0000304 :BIG check (qbig,qrms,qtot) 0.206D-04 0.256D-04 0.304D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95721 DISTAN 0.0000284 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0000227 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.341D+01 :INFO : Number of Memory Steps 8 Skipping 434 :INFO : Reduction 0.7045 Expected 0.7543 Next 0.4950 All 0.7559 :INFO : Bounds 0.175D+00 0.200D+00 0.202D+00 0.175D+00 :DIRM : MEMORY 8/8 RESCALE 3.410 RED 0.705 PRED 0.754 NEXT 0.495 :INFO : DMIXM and Projections 0.175D+00 0.495D+00 :DIRP : |BROYD|= 0.284D-03 |PRATT|= 0.625D-04 ANGLE= 18.5 DEGREES :DIRB : |BROYD|= 0.584D-03 |PRATT|= 0.178D-03 ANGLE= 40.8 DEGREES MSEC1 MIXING SCHEME WITH 0.175 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8273408 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0591058 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7875879 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928653 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467706 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.915729 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 173.988 0.000 0.000 173.988 partial forces :FOR003: 3.ATOM 2.968 0.000 0.000 -2.968 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 173.988 partial forces :FCA003: 3.ATOM 0.000 0.000 -2.968 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 173.988000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -2.968000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE918:918. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39281E+00 :EFG001: EFG = 0.96345 *10**21 V / m**2 V20 TOT/SRF= 0.83438 -0.02285 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48173 0.00000 0.00000 -0.48173 0.00000 0.00000 0.00000 -0.48173 0.00000 0.00000 -0.48173 0.00000 0.00000 0.00000 0.96345 0.00000 0.00000 0.96345 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17754E+00 :EFG002: EFG = -4.41800 *10**21 V / m**2 V20 TOT/SRF= -3.82610 -0.01411 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20900 0.00000 0.00000 2.20900 0.00000 0.00000 0.00000 2.20900 0.00000 0.00000 2.20900 0.00000 0.00000 0.00000 -4.41800 0.00000 0.00000 -4.41800 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10522E+00 :EFG003: EFG = -0.04548 *10**21 V / m**2 V20 TOT/SRF= -0.03938 -0.01085 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02274 0.00000 0.00000 0.02274 0.00000 0.00000 0.00000 0.02274 0.00000 0.00000 0.02274 0.00000 0.00000 0.00000 -0.04548 0.00000 0.00000 -0.04548 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51421E+00 :EFG004: EFG = 1.30480 *10**21 V / m**2 V20 TOT/SRF= 1.12999 -0.01520 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65240 0.00000 0.00000 -0.65240 0.00000 0.00000 0.00000 -0.65240 0.00000 0.00000 -0.65240 0.00000 0.00000 0.00000 1.30480 0.00000 0.00000 1.30480 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 791.747 0.000 0.000 791.747 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.192 0.000 0.000 -100.192 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153971E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153971E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3899025E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3899025E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312558E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312558E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104741E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104741E-01 :DEN : DENSITY INTEGRALS = -7306.526889 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51796 0.20485 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28671 -0.51796 -0.76875 v5,v5c,v5x -0.51998 0.20485 -0.72484 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14892 0.74861 -0.59969 v5,v5c,v5x 0.14892 0.74861 -0.59969 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3150 E(BOTTOM)= 0.070 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4905123 -3.4905123 -3.4841209 -3.4841209 -3.4810447 :EIG00006: -3.4796318 -2.5415305 -2.5387850 -2.1100574 -2.1098935 :EIG00011: -2.1090924 -2.1090922 -2.1087253 -2.1087253 -2.1086468 :EIG00016: -2.1086468 -2.1072584 -2.1072446 -1.3821515 -1.3257688 :EIG00021: -1.1459037 -1.1459037 -1.1418907 -1.1415926 -1.1415926 :EIG00026: -1.1168152 -0.4272295 -0.3423550 -0.0395081 -0.0395081 :EIG00031: -0.0339381 0.0031048 0.0696770 0.0696770 0.1105372 :EIG00036: 0.1570453 0.1959817 0.1959817 0.2387346 0.2829945 :EIG00041: 0.2829945 0.3506106 0.3764427 0.3990286 0.4226157 :EIG00046: 0.4226157 0.4450381 0.4999278 0.6154145 0.6154145 :EIG00051: 0.6699378 0.6775850 0.7194550 0.7197483 0.7792301 :EIG00056: 0.7975225 0.8166604 0.8668004 0.8668004 0.8747671 :EIG00061: 0.8777864 0.8777864 0.9235314 0.9293520 1.0158532 :EIG00066: 1.0246471 1.0246471 1.1679337 1.2417398 1.2549751 :EIG00071: 1.2549751 1.2788264 1.4460588 1.4484745 1.4513835 :EIG00076: 1.4513835 1.4623816 1.4623816 1.5028998 1.5633437 :EIG00081: 1.6045763 1.6794526 1.7255206 1.7284200 1.7284200 :EIG00086: 1.7944078 1.8117777 1.8117777 1.8269856 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181265 0.227229 2.00000000 :BAN00039: 39 0.206588 0.284554 2.00000000 :BAN00040: 40 0.227827 0.285185 2.00000000 :BAN00041: 41 0.262641 0.317360 2.00000000 :BAN00042: 42 0.284867 0.353196 2.00000000 :BAN00043: 43 0.288746 0.388075 2.00000000 :BAN00044: 44 0.291126 0.399036 2.00000000 :BAN00045: 45 0.347921 0.423100 1.91140293 :BAN00046: 46 0.347921 0.423100 1.87317701 :BAN00047: 47 0.377880 0.509093 0.11847787 :BAN00048: 48 0.378079 0.523442 0.09694219 :BAN00049: 49 0.469607 0.615414 0.00000000 :BAN00050: 50 0.469607 0.615414 0.00000000 :BAN00051: 51 0.658865 0.741095 0.00000000 :BAN00052: 52 0.675916 0.760142 0.00000000 :BAN00053: 53 0.716610 0.785591 0.00000000 Energy to separate low and high energystates: -0.11236 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89935 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49452 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.060061 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3932 6.4421 6.1896 0.0280 2.1279 4.3142 0.0000 1.3096 1.2574 1.1941 2.4286 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4458 0.0731 -0.3787 0.0061 -0.6138 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3030 0.1666 0.3790 0.1998 6.1165 0.3308 0.0219 0.2472 :VZZ001: EFG INSIDE SPHERE 1 = 1.013552 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788441 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591110.0138 0.0104 0.5472 1.0439 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0841 -0.3475 0.0107 -0.5231 9.9573 -2.1088 0.0003 -2.3627 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1774 1.5804 0.2038 0.0565 0.3126 0.0101 0.3288 :VZZ002: EFG INSIDE SPHERE 2 = -4.410855 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892875 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5352 5.6114 -1.1426 0.0056 -0.9326 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0798 0.1782 0.1358 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.031802 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346767 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3415 0.0406 -1.1520 0.0117 -1.2818 0.0048 -1.3079 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1426 5.3196 0.0072 0.0096 0.1439 0.0019 0.1041 :VZZ004: EFG INSIDE SPHERE 4 = 1.324550 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.917977042 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3059680177 = 26.1763171692 sum_i Sigma_oo(i)*n(i)/2= 81.9344297698 *n/2= 81.9702625315 :EORB -0.68563870737 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385069751 Ry :2S 001: 2S -59.310403397 Ry :2PP001: 2P* -51.012518951 Ry :2P 001: 2P -50.095104153 Ry :3S 001: 3S -5.978561252 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 617.761 0.000 0.000 -617.761 :1S 002: 1S -860.212106643 Ry :2S 002: 2S -108.345262965 Ry :2PP002: 2P* -96.701713815 Ry :2P 002: 2P -94.014442884 Ry :3S 002: 3S -13.102678371 Ry :3PP002: 3P* -9.191655276 Ry :3P 002: 3P -8.822618982 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.208 0.000 0.000 97.208 :1S 003: 1S -289.310892894 Ry :2S 003: 2S -29.514931574 Ry :2PP003: 2P* -23.843577714 Ry :2P 003: 2P -23.572542038 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777517956 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.972306 0.000000 14883.116659 14889.088965 :RTO002: 2 39.005558 0.000000 34991.542664 35030.548222 :RTO003: 3 61.133997 0.000000 6037.072242 6098.206239 :RTO004: 4 23.386946 0.000000 439.213048 462.599994 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8236402 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0591272 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7875810 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928750 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467675 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8273408 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0591058 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7875879 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928653 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467706 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000397 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000112 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000126 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000034 :DIS : CHARGE DISTANCE ( 0.0000397 for atom 1 spin 1) 0.0000167 :BIG check (qbig,qrms,qtot) 0.132D-04 0.153D-04 0.167D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95702 DISTAN 0.0000091 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0000155 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.337D+01 :INFO : Number of Memory Steps 8 Skipping 435 :INFO : Reduction 0.5327 Expected 0.4950 Next 0.5272 All 0.6490 :INFO : Bounds 0.270D+00 0.200D+00 0.190D+00 0.190D+00 :DIRM : MEMORY 8/8 RESCALE 3.372 RED 0.533 PRED 0.495 NEXT 0.527 :INFO : DMIXM and Projections 0.190D+00 0.527D+00 :DIRP : |BROYD|= 0.966D-04 |PRATT|= 0.214D-04 ANGLE= 66.2 DEGREES :DIRB : |BROYD|= 0.203D-03 |PRATT|= 0.125D-03 ANGLE= 63.2 DEGREES MSEC1 MIXING SCHEME WITH 0.190 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8273353 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0591177 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7875790 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928657 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467700 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.915731 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 173.986 0.000 0.000 173.986 partial forces :FOR003: 3.ATOM 2.984 0.000 0.000 -2.984 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 173.986 partial forces :FCA003: 3.ATOM 0.000 0.000 -2.984 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 173.986000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -2.984000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE919:919. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39281E+00 :EFG001: EFG = 0.96341 *10**21 V / m**2 V20 TOT/SRF= 0.83433 -0.02286 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48170 0.00000 0.00000 -0.48170 0.00000 0.00000 0.00000 -0.48170 0.00000 0.00000 -0.48170 0.00000 0.00000 0.00000 0.96341 0.00000 0.00000 0.96341 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17753E+00 :EFG002: EFG = -4.41893 *10**21 V / m**2 V20 TOT/SRF= -3.82690 -0.01411 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20946 0.00000 0.00000 2.20946 0.00000 0.00000 0.00000 2.20946 0.00000 0.00000 2.20946 0.00000 0.00000 0.00000 -4.41893 0.00000 0.00000 -4.41893 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10522E+00 :EFG003: EFG = -0.04605 *10**21 V / m**2 V20 TOT/SRF= -0.03988 -0.01084 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02303 0.00000 0.00000 0.02303 0.00000 0.00000 0.00000 0.02303 0.00000 0.00000 0.02303 0.00000 0.00000 0.00000 -0.04605 0.00000 0.00000 -0.04605 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51422E+00 :EFG004: EFG = 1.30505 *10**21 V / m**2 V20 TOT/SRF= 1.13020 -0.01521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65252 0.00000 0.00000 -0.65252 0.00000 0.00000 0.00000 -0.65252 0.00000 0.00000 -0.65252 0.00000 0.00000 0.00000 1.30505 0.00000 0.00000 1.30505 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 791.679 0.000 0.000 791.679 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.261 0.000 0.000 -100.261 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153363E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153363E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898963E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898963E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312564E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312564E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104741E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104741E-01 :DEN : DENSITY INTEGRALS = -7306.526804 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51796 0.20486 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28671 -0.51796 -0.76875 v5,v5c,v5x -0.51998 0.20486 -0.72483 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14892 0.74861 -0.59969 v5,v5c,v5x 0.14892 0.74861 -0.59969 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3150 E(BOTTOM)= 0.070 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4905066 -3.4905066 -3.4841152 -3.4841152 -3.4810392 :EIG00006: -3.4796263 -2.5415281 -2.5387826 -2.1100679 -2.1099040 :EIG00011: -2.1091030 -2.1091027 -2.1087354 -2.1087354 -2.1086568 :EIG00016: -2.1086568 -2.1072683 -2.1072546 -1.3821500 -1.3257673 :EIG00021: -1.1459014 -1.1459014 -1.1418889 -1.1415903 -1.1415903 :EIG00026: -1.1168134 -0.4272332 -0.3423587 -0.0395066 -0.0395066 :EIG00031: -0.0339370 0.0031063 0.0696784 0.0696784 0.1105358 :EIG00036: 0.1570455 0.1959825 0.1959825 0.2387374 0.2829938 :EIG00041: 0.2829938 0.3506141 0.3764453 0.3990333 0.4226174 :EIG00046: 0.4226174 0.4450431 0.4999269 0.6154148 0.6154148 :EIG00051: 0.6699355 0.6775859 0.7194553 0.7197481 0.7792320 :EIG00056: 0.7975233 0.8166622 0.8668012 0.8668012 0.8747668 :EIG00061: 0.8777871 0.8777871 0.9235320 0.9293521 1.0158533 :EIG00066: 1.0246457 1.0246457 1.1679334 1.2417377 1.2549746 :EIG00071: 1.2549746 1.2788276 1.4460575 1.4484720 1.4513828 :EIG00076: 1.4513828 1.4623813 1.4623813 1.5028998 1.5633425 :EIG00081: 1.6045759 1.6794525 1.7255185 1.7284191 1.7284191 :EIG00086: 1.7944093 1.8117765 1.8117765 1.8269837 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181263 0.227227 2.00000000 :BAN00039: 39 0.206589 0.284556 2.00000000 :BAN00040: 40 0.227828 0.285185 2.00000000 :BAN00041: 41 0.262641 0.317363 2.00000000 :BAN00042: 42 0.284869 0.353199 2.00000000 :BAN00043: 43 0.288749 0.388077 2.00000000 :BAN00044: 44 0.291123 0.399040 2.00000000 :BAN00045: 45 0.347924 0.423102 1.91140498 :BAN00046: 46 0.347924 0.423102 1.87317282 :BAN00047: 47 0.377884 0.509095 0.11847668 :BAN00048: 48 0.378083 0.523443 0.09694552 :BAN00049: 49 0.469611 0.615415 0.00000000 :BAN00050: 50 0.469611 0.615415 0.00000000 :BAN00051: 51 0.658865 0.741095 0.00000000 :BAN00052: 52 0.675917 0.760142 0.00000000 :BAN00053: 53 0.716608 0.785591 0.00000000 Energy to separate low and high energystates: -0.11236 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89935 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49453 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.060015 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3932 6.4421 6.1896 0.0280 2.1279 4.3142 0.0000 1.3096 1.2574 1.1941 2.4285 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4458 0.0731 -0.3787 0.0061 -0.6138 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3030 0.1666 0.3790 0.1998 6.1165 0.3308 0.0219 0.2472 :VZZ001: EFG INSIDE SPHERE 1 = 1.013544 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788462 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591110.0138 0.0104 0.5472 1.0439 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0841 -0.3476 0.0107 -0.5231 9.9573 -2.1088 0.0003 -2.3627 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1774 1.5805 0.2038 0.0565 0.3126 0.0101 0.3288 :VZZ002: EFG INSIDE SPHERE 2 = -4.411051 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892875 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5352 5.6114 -1.1426 0.0056 -0.9326 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0798 0.1782 0.1358 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.031799 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346768 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3415 0.0406 -1.1520 0.0117 -1.2818 0.0048 -1.3079 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1426 5.3196 0.0072 0.0096 0.1439 0.0019 0.1041 :VZZ004: EFG INSIDE SPHERE 4 = 1.324540 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.918041696 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3059680177 = 26.1763171692 sum_i Sigma_oo(i)*n(i)/2= 81.9344297698 *n/2= 81.9702625315 :EORB -0.68563870737 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385059841 Ry :2S 001: 2S -59.310390315 Ry :2PP001: 2P* -51.012505992 Ry :2P 001: 2P -50.095091182 Ry :3S 001: 3S -5.978555160 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 617.723 0.000 0.000 -617.723 :1S 002: 1S -860.212118995 Ry :2S 002: 2S -108.345275436 Ry :2PP002: 2P* -96.701726287 Ry :2P 002: 2P -94.014455358 Ry :3S 002: 3S -13.102689045 Ry :3PP002: 3P* -9.191665874 Ry :3P 002: 3P -8.822629517 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.248 0.000 0.000 97.248 :1S 003: 1S -289.310884695 Ry :2S 003: 2S -29.514926074 Ry :2PP003: 2P* -23.843571900 Ry :2P 003: 2P -23.572536244 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777515002 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.972306 0.000000 14883.117656 14889.089962 :RTO002: 2 39.005695 0.000000 34991.543351 35030.549046 :RTO003: 3 61.133977 0.000000 6037.072258 6098.206235 :RTO004: 4 23.386947 0.000000 439.213042 462.599989 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8236882 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0590815 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7876023 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928752 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467679 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8273353 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0591177 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7875790 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928657 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467700 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000256 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000204 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000090 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000021 :DIS : CHARGE DISTANCE ( 0.0000256 for atom 1 spin 1) 0.0000143 :BIG check (qbig,qrms,qtot) 0.855D-05 0.120D-04 0.143D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95696 DISTAN 0.0000110 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0000121 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.328D+01 :INFO : Number of Memory Steps 8 Skipping 436 :INFO : Reduction 1.0212 Expected 0.5272 Next 0.2665 All 0.7962 :INFO : Bounds 0.238D+00 0.200D+00 0.375D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.276 RED 1.021 PRED 0.527 NEXT 0.267 :INFO : DMIXM and Projections 0.200D+00 0.267D+00 :DIRP : |BROYD|= 0.761D-04 |PRATT|= 0.266D-04 ANGLE= 29.2 DEGREES :DIRB : |BROYD|= 0.174D-03 |PRATT|= 0.105D-03 ANGLE= 37.9 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8273304 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0591130 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7875845 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928692 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467681 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.915721 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 173.956 0.000 0.000 173.956 partial forces :FOR003: 3.ATOM 3.013 0.000 0.000 -3.013 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 173.956 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.013 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 173.956000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.013000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE920:920. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39281E+00 :EFG001: EFG = 0.96441 *10**21 V / m**2 V20 TOT/SRF= 0.83520 -0.02286 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48220 0.00000 0.00000 -0.48220 0.00000 0.00000 0.00000 -0.48220 0.00000 0.00000 -0.48220 0.00000 0.00000 0.00000 0.96441 0.00000 0.00000 0.96441 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17753E+00 :EFG002: EFG = -4.41935 *10**21 V / m**2 V20 TOT/SRF= -3.82727 -0.01412 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20968 0.00000 0.00000 2.20968 0.00000 0.00000 0.00000 2.20968 0.00000 0.00000 2.20968 0.00000 0.00000 0.00000 -4.41935 0.00000 0.00000 -4.41935 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10522E+00 :EFG003: EFG = -0.04563 *10**21 V / m**2 V20 TOT/SRF= -0.03952 -0.01084 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02282 0.00000 0.00000 0.02282 0.00000 0.00000 0.00000 0.02282 0.00000 0.00000 0.02282 0.00000 0.00000 0.00000 -0.04563 0.00000 0.00000 -0.04563 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51422E+00 :EFG004: EFG = 1.30495 *10**21 V / m**2 V20 TOT/SRF= 1.13012 -0.01520 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65248 0.00000 0.00000 -0.65248 0.00000 0.00000 0.00000 -0.65248 0.00000 0.00000 -0.65248 0.00000 0.00000 0.00000 1.30495 0.00000 0.00000 1.30495 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 791.717 0.000 0.000 791.717 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.263 0.000 0.000 -100.263 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153004E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153004E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898749E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898749E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312558E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312558E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104740E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104740E-01 :DEN : DENSITY INTEGRALS = -7306.527291 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51796 0.20486 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28671 -0.51796 -0.76875 v5,v5c,v5x -0.51998 0.20486 -0.72483 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14892 0.74861 -0.59969 v5,v5c,v5x 0.14892 0.74861 -0.59969 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3150 E(BOTTOM)= 0.070 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4905053 -3.4905053 -3.4841139 -3.4841139 -3.4810441 :EIG00006: -3.4796312 -2.5415243 -2.5387787 -2.1100637 -2.1098999 :EIG00011: -2.1090988 -2.1090986 -2.1087310 -2.1087310 -2.1086525 :EIG00016: -2.1086525 -2.1072638 -2.1072501 -1.3821506 -1.3257684 :EIG00021: -1.1458979 -1.1458979 -1.1418855 -1.1415867 -1.1415867 :EIG00026: -1.1168103 -0.4272322 -0.3423573 -0.0395073 -0.0395073 :EIG00031: -0.0339375 0.0031055 0.0696775 0.0696775 0.1105360 :EIG00036: 0.1570465 0.1959815 0.1959815 0.2387389 0.2829936 :EIG00041: 0.2829936 0.3506110 0.3764433 0.3990349 0.4226161 :EIG00046: 0.4226161 0.4450451 0.4999278 0.6154148 0.6154148 :EIG00051: 0.6699364 0.6775868 0.7194567 0.7197488 0.7792342 :EIG00056: 0.7975254 0.8166645 0.8668031 0.8668031 0.8747685 :EIG00061: 0.8777893 0.8777893 0.9235322 0.9293520 1.0158539 :EIG00066: 1.0246468 1.0246468 1.1679344 1.2417389 1.2549754 :EIG00071: 1.2549754 1.2788284 1.4460581 1.4484724 1.4513828 :EIG00076: 1.4513828 1.4623818 1.4623818 1.5029013 1.5633429 :EIG00081: 1.6045764 1.6794536 1.7255201 1.7284196 1.7284196 :EIG00086: 1.7944103 1.8117776 1.8117776 1.8269843 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181264 0.227228 2.00000000 :BAN00039: 39 0.206588 0.284555 2.00000000 :BAN00040: 40 0.227828 0.285185 2.00000000 :BAN00041: 41 0.262641 0.317364 2.00000000 :BAN00042: 42 0.284869 0.353197 2.00000000 :BAN00043: 43 0.288747 0.388075 2.00000000 :BAN00044: 44 0.291124 0.399042 2.00000000 :BAN00045: 45 0.347922 0.423101 1.91140863 :BAN00046: 46 0.347922 0.423101 1.87317252 :BAN00047: 47 0.377882 0.509094 0.11847793 :BAN00048: 48 0.378081 0.523443 0.09694092 :BAN00049: 49 0.469611 0.615415 0.00000000 :BAN00050: 50 0.469611 0.615415 0.00000000 :BAN00051: 51 0.658866 0.741096 0.00000000 :BAN00052: 52 0.675918 0.760143 0.00000000 :BAN00053: 53 0.716609 0.785593 0.00000000 Energy to separate low and high energystates: -0.11236 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89935 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49453 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.060030 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3932 6.4421 6.1896 0.0280 2.1279 4.3142 0.0000 1.3096 1.2574 1.1941 2.4286 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4458 0.0731 -0.3787 0.0061 -0.6138 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3030 0.1666 0.3790 0.1998 6.1165 0.3308 0.0219 0.2472 :VZZ001: EFG INSIDE SPHERE 1 = 1.011619 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788454 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591110.0138 0.0104 0.5472 1.0439 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0841 -0.3476 0.0107 -0.5231 9.9573 -2.1088 0.0003 -2.3627 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1774 1.5804 0.2038 0.0565 0.3126 0.0101 0.3288 :VZZ002: EFG INSIDE SPHERE 2 = -4.410926 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892872 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5352 5.6114 -1.1426 0.0056 -0.9326 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0962 0.0965 0.0798 0.1782 0.1358 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.031772 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346770 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3415 0.0406 -1.1520 0.0117 -1.2818 0.0048 -1.3079 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1426 5.3196 0.0072 0.0096 0.1439 0.0019 0.1041 :VZZ004: EFG INSIDE SPHERE 4 = 1.324533 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.917923305 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3059680177 = 26.1763171692 sum_i Sigma_oo(i)*n(i)/2= 81.9344297698 *n/2= 81.9702625315 :EORB -0.68563870737 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385055634 Ry :2S 001: 2S -59.310389405 Ry :2PP001: 2P* -51.012504716 Ry :2P 001: 2P -50.095089940 Ry :3S 001: 3S -5.978555974 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 617.753 0.000 0.000 -617.753 :1S 002: 1S -860.212115713 Ry :2S 002: 2S -108.345271666 Ry :2PP002: 2P* -96.701722617 Ry :2P 002: 2P -94.014451674 Ry :3S 002: 3S -13.102684525 Ry :3PP002: 3P* -9.191661389 Ry :3P 002: 3P -8.822625036 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.255 0.000 0.000 97.255 :1S 003: 1S -289.310871749 Ry :2S 003: 2S -29.514917092 Ry :2PP003: 2P* -23.843562473 Ry :2P 003: 2P -23.572526845 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777517924 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.972319 0.000000 14883.117043 14889.089362 :RTO002: 2 39.005630 0.000000 34991.543132 35030.548762 :RTO003: 3 61.133932 0.000000 6037.072162 6098.206094 :RTO004: 4 23.386955 0.000000 439.213045 462.600000 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8236769 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0590965 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7875941 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928718 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467701 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8273304 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0591130 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7875845 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928692 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467681 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000117 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000095 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000030 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000023 :DIS : CHARGE DISTANCE ( 0.0000117 for atom 1 spin 1) 0.0000066 :BIG check (qbig,qrms,qtot) 0.389D-05 0.547D-05 0.660D-05 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95695 DISTAN 0.0000050 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0000064 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.321D+01 :INFO : Number of Memory Steps 8 Skipping 437 :INFO : Reduction 0.4935 Expected 0.2665 Next 0.3135 All 0.5274 :INFO : Bounds 0.379D+00 0.200D+00 0.319D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.210 RED 0.494 PRED 0.267 NEXT 0.314 :INFO : DMIXM and Projections 0.200D+00 0.314D+00 :DIRP : |BROYD|= 0.231D-04 |PRATT|= 0.118D-04 ANGLE= 49.2 DEGREES :DIRB : |BROYD|= 0.556D-04 |PRATT|= 0.552D-04 ANGLE= 46.5 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8273296 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0591115 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7875856 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928700 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467682 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.915724 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 173.964 0.000 0.000 173.964 partial forces :FOR003: 3.ATOM 3.008 0.000 0.000 -3.008 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 173.964 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.008 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 173.964000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.008000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE921:921. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39281E+00 :EFG001: EFG = 0.96458 *10**21 V / m**2 V20 TOT/SRF= 0.83535 -0.02285 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48229 0.00000 0.00000 -0.48229 0.00000 0.00000 0.00000 -0.48229 0.00000 0.00000 -0.48229 0.00000 0.00000 0.00000 0.96458 0.00000 0.00000 0.96458 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17753E+00 :EFG002: EFG = -4.41944 *10**21 V / m**2 V20 TOT/SRF= -3.82734 -0.01412 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20972 0.00000 0.00000 2.20972 0.00000 0.00000 0.00000 2.20972 0.00000 0.00000 2.20972 0.00000 0.00000 0.00000 -4.41944 0.00000 0.00000 -4.41944 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10522E+00 :EFG003: EFG = -0.04550 *10**21 V / m**2 V20 TOT/SRF= -0.03941 -0.01084 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02275 0.00000 0.00000 0.02275 0.00000 0.00000 0.00000 0.02275 0.00000 0.00000 0.02275 0.00000 0.00000 0.00000 -0.04550 0.00000 0.00000 -0.04550 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51422E+00 :EFG004: EFG = 1.30492 *10**21 V / m**2 V20 TOT/SRF= 1.13009 -0.01520 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65246 0.00000 0.00000 -0.65246 0.00000 0.00000 0.00000 -0.65246 0.00000 0.00000 -0.65246 0.00000 0.00000 0.00000 1.30492 0.00000 0.00000 1.30492 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 791.693 0.000 0.000 791.693 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.265 0.000 0.000 -100.265 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4152895E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4152895E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898674E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898674E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312553E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312553E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104739E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104739E-01 :DEN : DENSITY INTEGRALS = -7306.527327 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51796 0.20486 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28671 -0.51796 -0.76875 v5,v5c,v5x -0.51998 0.20486 -0.72483 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14892 0.74861 -0.59969 v5,v5c,v5x 0.14892 0.74861 -0.59969 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3150 E(BOTTOM)= 0.070 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4905049 -3.4905049 -3.4841135 -3.4841135 -3.4810455 :EIG00006: -3.4796327 -2.5415237 -2.5387781 -2.1100636 -2.1098997 :EIG00011: -2.1090987 -2.1090984 -2.1087308 -2.1087308 -2.1086522 :EIG00016: -2.1086522 -2.1072636 -2.1072499 -1.3821501 -1.3257678 :EIG00021: -1.1458973 -1.1458973 -1.1418850 -1.1415862 -1.1415862 :EIG00026: -1.1168098 -0.4272320 -0.3423571 -0.0395068 -0.0395068 :EIG00031: -0.0339370 0.0031060 0.0696780 0.0696780 0.1105360 :EIG00036: 0.1570469 0.1959812 0.1959812 0.2387394 0.2829935 :EIG00041: 0.2829935 0.3506101 0.3764427 0.3990354 0.4226158 :EIG00046: 0.4226158 0.4450457 0.4999280 0.6154146 0.6154146 :EIG00051: 0.6699367 0.6775869 0.7194571 0.7197489 0.7792345 :EIG00056: 0.7975258 0.8166648 0.8668034 0.8668034 0.8747687 :EIG00061: 0.8777897 0.8777897 0.9235324 0.9293519 1.0158539 :EIG00066: 1.0246470 1.0246470 1.1679347 1.2417390 1.2549756 :EIG00071: 1.2549756 1.2788285 1.4460581 1.4484723 1.4513828 :EIG00076: 1.4513828 1.4623819 1.4623819 1.5029015 1.5633431 :EIG00081: 1.6045765 1.6794538 1.7255206 1.7284197 1.7284197 :EIG00086: 1.7944107 1.8117778 1.8117778 1.8269844 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181264 0.227228 2.00000000 :BAN00039: 39 0.206588 0.284555 2.00000000 :BAN00040: 40 0.227828 0.285185 2.00000000 :BAN00041: 41 0.262641 0.317364 2.00000000 :BAN00042: 42 0.284868 0.353196 2.00000000 :BAN00043: 43 0.288747 0.388075 2.00000000 :BAN00044: 44 0.291124 0.399043 2.00000000 :BAN00045: 45 0.347922 0.423100 1.91140968 :BAN00046: 46 0.347922 0.423100 1.87317210 :BAN00047: 47 0.377881 0.509094 0.11847848 :BAN00048: 48 0.378080 0.523443 0.09693975 :BAN00049: 49 0.469610 0.615415 0.00000000 :BAN00050: 50 0.469610 0.615415 0.00000000 :BAN00051: 51 0.658866 0.741096 0.00000000 :BAN00052: 52 0.675918 0.760144 0.00000000 :BAN00053: 53 0.716609 0.785593 0.00000000 Energy to separate low and high energystates: -0.11236 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89935 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49449 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.060608 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3932 6.4420 6.1903 0.0280 2.1279 4.3140 0.0000 1.3102 1.2543 1.1975 2.4283 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4458 0.0731 -0.3787 0.0061 -0.6138 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3030 0.1668 0.3789 0.1999 6.1172 0.3310 0.0219 0.2474 :VZZ001: EFG INSIDE SPHERE 1 = 0.994575 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788662 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1710 1.591410.0137 0.0103 0.5472 1.0442 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0841 -0.3476 0.0107 -0.5231 9.9573 -2.1088 0.0003 -2.3627 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1778 1.5807 0.2039 0.0564 0.3128 0.0101 0.3288 :VZZ002: EFG INSIDE SPHERE 2 = -4.379484 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892903 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5352 5.6114 -1.1426 0.0056 -0.9326 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0964 0.0965 0.0799 0.1782 0.1360 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.028420 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346768 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3415 0.0406 -1.1520 0.0117 -1.2818 0.0048 -1.3079 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1426 5.3196 0.0072 0.0096 0.1441 0.0019 0.1042 :VZZ004: EFG INSIDE SPHERE 4 = 1.324729 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.914721358 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2648908855 = 26.1715635061 sum_i Sigma_oo(i)*n(i)/2= 81.9046865428 *n/2= 81.8865320598 :EORB -0.67936878155 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385055139 Ry :2S 001: 2S -59.310389394 Ry :2PP001: 2P* -51.012504655 Ry :2P 001: 2P -50.095089884 Ry :3S 001: 3S -5.978556195 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 617.741 0.000 0.000 -617.741 :1S 002: 1S -860.212116483 Ry :2S 002: 2S -108.345272214 Ry :2PP002: 2P* -96.701723215 Ry :2P 002: 2P -94.014452266 Ry :3S 002: 3S -13.102684322 Ry :3PP002: 3P* -9.191661187 Ry :3P 002: 3P -8.822624822 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.259 0.000 0.000 97.259 :1S 003: 1S -289.310870515 Ry :2S 003: 2S -29.514916022 Ry :2PP003: 2P* -23.843561384 Ry :2P 003: 2P -23.572525758 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777517199 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.972237 0.000000 14883.116867 14889.089104 :RTO002: 2 39.008327 0.000000 34991.543107 35030.551433 :RTO003: 3 61.134071 0.000000 6037.072144 6098.206215 :RTO004: 4 23.386948 0.000000 439.213046 462.599994 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8220480 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0596740 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878023 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929027 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467679 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8273296 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0591115 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7875856 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928700 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467682 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0017108 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002142 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000259 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000007 :DIS : CHARGE DISTANCE ( 0.0017108 for atom 1 spin 1) 0.0004879 :BIG check (qbig,qrms,qtot) 0.570D-03 0.610D-03 0.488D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95695 DISTAN 0.0002091 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0005019 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.327D+01 :INFO : Number of Memory Steps 8 Skipping 438 :INFO : Reduction 62.6822 Expected 0.3135 Next 0.0106 All 76.7522 :INFO : Bounds 0.100D+00 0.200D+00 0.942D+01 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.271 RED 62.682 PRED 0.314 NEXT 0.011 :INFO : DMIXM and Projections 0.100D+00 0.106D-01 :DIRP : |BROYD|= 0.643D-04 |PRATT|= 0.252D-03 ANGLE= 108.8 DEGREES :DIRB : |BROYD|= 0.161D-03 |PRATT|= 0.212D-02 ANGLE= 112.7 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8273337 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0591083 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7875871 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928684 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467693 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.906271 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 173.952 0.000 0.000 173.952 partial forces :FOR003: 3.ATOM 3.006 0.000 0.000 -3.006 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 173.952 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.006 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 173.952000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.006000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE922:922. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39281E+00 :EFG001: EFG = 0.96600 *10**21 V / m**2 V20 TOT/SRF= 0.83658 -0.02285 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48300 0.00000 0.00000 -0.48300 0.00000 0.00000 0.00000 -0.48300 0.00000 0.00000 -0.48300 0.00000 0.00000 0.00000 0.96600 0.00000 0.00000 0.96600 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17753E+00 :EFG002: EFG = -4.41853 *10**21 V / m**2 V20 TOT/SRF= -3.82656 -0.01412 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20927 0.00000 0.00000 2.20927 0.00000 0.00000 0.00000 2.20927 0.00000 0.00000 2.20927 0.00000 0.00000 0.00000 -4.41853 0.00000 0.00000 -4.41853 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10522E+00 :EFG003: EFG = -0.04552 *10**21 V / m**2 V20 TOT/SRF= -0.03942 -0.01084 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02276 0.00000 0.00000 0.02276 0.00000 0.00000 0.00000 0.02276 0.00000 0.00000 0.02276 0.00000 0.00000 0.00000 -0.04552 0.00000 0.00000 -0.04552 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51422E+00 :EFG004: EFG = 1.30487 *10**21 V / m**2 V20 TOT/SRF= 1.13005 -0.01520 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65243 0.00000 0.00000 -0.65243 0.00000 0.00000 0.00000 -0.65243 0.00000 0.00000 -0.65243 0.00000 0.00000 0.00000 1.30487 0.00000 0.00000 1.30487 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 791.712 0.000 0.000 791.712 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.245 0.000 0.000 -100.245 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153471E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153471E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898907E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898907E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312557E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312557E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104739E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104739E-01 :DEN : DENSITY INTEGRALS = -7306.527157 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51796 0.20485 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28671 -0.51796 -0.76875 v5,v5c,v5x -0.51998 0.20485 -0.72484 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14892 0.74861 -0.59969 v5,v5c,v5x 0.14892 0.74861 -0.59969 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3150 E(BOTTOM)= 0.070 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4905049 -3.4905049 -3.4841135 -3.4841135 -3.4810507 :EIG00006: -3.4796378 -2.5415261 -2.5387806 -2.1100613 -2.1098975 :EIG00011: -2.1090964 -2.1090961 -2.1087288 -2.1087288 -2.1086503 :EIG00016: -2.1086503 -2.1072617 -2.1072480 -1.3821503 -1.3257679 :EIG00021: -1.1458996 -1.1458996 -1.1418870 -1.1415885 -1.1415885 :EIG00026: -1.1168116 -0.4272309 -0.3423564 -0.0395070 -0.0395070 :EIG00031: -0.0339371 0.0031058 0.0696779 0.0696779 0.1105361 :EIG00036: 0.1570481 0.1959804 0.1959804 0.2387406 0.2829933 :EIG00041: 0.2829933 0.3506073 0.3764403 0.3990364 0.4226148 :EIG00046: 0.4226148 0.4450464 0.4999282 0.6154137 0.6154137 :EIG00051: 0.6699371 0.6775856 0.7194576 0.7197482 0.7792329 :EIG00056: 0.7975246 0.8166632 0.8668026 0.8668026 0.8747680 :EIG00061: 0.8777885 0.8777885 0.9235319 0.9293511 1.0158528 :EIG00066: 1.0246475 1.0246475 1.1679349 1.2417394 1.2549755 :EIG00071: 1.2549755 1.2788279 1.4460588 1.4484730 1.4513829 :EIG00076: 1.4513829 1.4623818 1.4623818 1.5029008 1.5633432 :EIG00081: 1.6045766 1.6794527 1.7255205 1.7284197 1.7284197 :EIG00086: 1.7944099 1.8117780 1.8117780 1.8269840 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181264 0.227228 2.00000000 :BAN00039: 39 0.206587 0.284553 2.00000000 :BAN00040: 40 0.227828 0.285185 2.00000000 :BAN00041: 41 0.262642 0.317364 2.00000000 :BAN00042: 42 0.284868 0.353193 2.00000000 :BAN00043: 43 0.288746 0.388073 2.00000000 :BAN00044: 44 0.291125 0.399044 2.00000000 :BAN00045: 45 0.347920 0.423099 1.91141211 :BAN00046: 46 0.347920 0.423099 1.87317190 :BAN00047: 47 0.377879 0.509094 0.11848036 :BAN00048: 48 0.378078 0.523443 0.09693562 :BAN00049: 49 0.469609 0.615414 0.00000000 :BAN00050: 50 0.469609 0.615414 0.00000000 :BAN00051: 51 0.658865 0.741095 0.00000000 :BAN00052: 52 0.675917 0.760143 0.00000000 :BAN00053: 53 0.716609 0.785592 0.00000000 Energy to separate low and high energystates: -0.11236 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89935 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49449 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.060621 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3932 6.4420 6.1903 0.0280 2.1279 4.3140 0.0000 1.3102 1.2543 1.1975 2.4283 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4458 0.0731 -0.3787 0.0061 -0.6138 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3030 0.1668 0.3789 0.1999 6.1172 0.3310 0.0219 0.2474 :VZZ001: EFG INSIDE SPHERE 1 = 0.993010 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788657 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1710 1.591410.0137 0.0103 0.5472 1.0442 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0841 -0.3475 0.0107 -0.5231 9.9573 -2.1088 0.0003 -2.3626 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1778 1.5807 0.2039 0.0564 0.3128 0.0101 0.3288 :VZZ002: EFG INSIDE SPHERE 2 = -4.379430 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892904 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5352 5.6114 -1.1426 0.0056 -0.9326 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0964 0.0965 0.0799 0.1782 0.1360 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.028443 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346767 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3415 0.0406 -1.1520 0.0117 -1.2818 0.0048 -1.3079 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1426 5.3196 0.0072 0.0096 0.1441 0.0019 0.1042 :VZZ004: EFG INSIDE SPHERE 4 = 1.324743 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.914744432 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2648908855 = 26.1715635061 sum_i Sigma_oo(i)*n(i)/2= 81.9046865428 *n/2= 81.8865320598 :EORB -0.67936878155 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385060550 Ry :2S 001: 2S -59.310394679 Ry :2PP001: 2P* -51.012510040 Ry :2P 001: 2P -50.095095260 Ry :3S 001: 3S -5.978558084 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 617.748 0.000 0.000 -617.748 :1S 002: 1S -860.212113256 Ry :2S 002: 2S -108.345269106 Ry :2PP002: 2P* -96.701720071 Ry :2P 002: 2P -94.014449125 Ry :3S 002: 3S -13.102682183 Ry :3PP002: 3P* -9.191659060 Ry :3P 002: 3P -8.822622717 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.244 0.000 0.000 97.244 :1S 003: 1S -289.310879179 Ry :2S 003: 2S -29.514921913 Ry :2PP003: 2P* -23.843567590 Ry :2P 003: 2P -23.572531944 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777517245 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.972231 0.000000 14883.116787 14889.089018 :RTO002: 2 39.008297 0.000000 34991.542909 35030.551206 :RTO003: 3 61.134097 0.000000 6037.072189 6098.206286 :RTO004: 4 23.386945 0.000000 439.213047 462.599991 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8220321 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0596868 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877977 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929037 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467667 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8273337 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0591083 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7875871 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928684 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467693 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0017239 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002105 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000269 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000026 :DIS : CHARGE DISTANCE ( 0.0017239 for atom 1 spin 1) 0.0004910 :BIG check (qbig,qrms,qtot) 0.575D-03 0.614D-03 0.491D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95699 DISTAN 0.0002110 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0005066 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.340D+01 :INFO : Number of Memory Steps 8 Skipping 439 :INFO : Reduction 1.0091 Expected 0.0106 Next 0.0096 All 1.0092 :INFO : Bounds 0.991D-01 0.200D+00 0.104D+02 0.991D-01 :DIRM : MEMORY 8/8 RESCALE 3.399 RED 1.009 PRED 0.011 NEXT 0.010 :INFO : DMIXM and Projections 0.991D-01 0.964D-02 :DIRP : |BROYD|= 0.410D-04 |PRATT|= 0.262D-03 ANGLE= 52.2 DEGREES :DIRB : |BROYD|= 0.214D-03 |PRATT|= 0.212D-02 ANGLE= 35.8 DEGREES MSEC1 MIXING SCHEME WITH 0.099 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8273267 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0591035 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7875933 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928710 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467688 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.906274 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 173.964 0.000 0.000 173.964 partial forces :FOR003: 3.ATOM 3.001 0.000 0.000 -3.001 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 173.964 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.001 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 173.964000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.001000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE923:923. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39281E+00 :EFG001: EFG = 0.96499 *10**21 V / m**2 V20 TOT/SRF= 0.83570 -0.02285 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48249 0.00000 0.00000 -0.48249 0.00000 0.00000 0.00000 -0.48249 0.00000 0.00000 -0.48249 0.00000 0.00000 0.00000 0.96499 0.00000 0.00000 0.96499 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17754E+00 :EFG002: EFG = -4.41826 *10**21 V / m**2 V20 TOT/SRF= -3.82633 -0.01412 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20913 0.00000 0.00000 2.20913 0.00000 0.00000 0.00000 2.20913 0.00000 0.00000 2.20913 0.00000 0.00000 0.00000 -4.41826 0.00000 0.00000 -4.41826 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10522E+00 :EFG003: EFG = -0.04537 *10**21 V / m**2 V20 TOT/SRF= -0.03929 -0.01084 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02268 0.00000 0.00000 0.02268 0.00000 0.00000 0.00000 0.02268 0.00000 0.00000 0.02268 0.00000 0.00000 0.00000 -0.04537 0.00000 0.00000 -0.04537 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51422E+00 :EFG004: EFG = 1.30482 *10**21 V / m**2 V20 TOT/SRF= 1.13001 -0.01520 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65241 0.00000 0.00000 -0.65241 0.00000 0.00000 0.00000 -0.65241 0.00000 0.00000 -0.65241 0.00000 0.00000 0.00000 1.30482 0.00000 0.00000 1.30482 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 791.608 0.000 0.000 791.608 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.267 0.000 0.000 -100.267 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153613E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153613E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898724E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898724E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312544E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312544E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104740E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104740E-01 :DEN : DENSITY INTEGRALS = -7306.527547 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51796 0.20486 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28671 -0.51796 -0.76875 v5,v5c,v5x -0.51998 0.20486 -0.72483 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14892 0.74861 -0.59969 v5,v5c,v5x 0.14892 0.74861 -0.59969 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3150 E(BOTTOM)= 0.070 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4905036 -3.4905036 -3.4841121 -3.4841121 -3.4810474 :EIG00006: -3.4796345 -2.5415232 -2.5387776 -2.1100606 -2.1098968 :EIG00011: -2.1090957 -2.1090954 -2.1087281 -2.1087281 -2.1086495 :EIG00016: -2.1086495 -2.1072610 -2.1072472 -1.3821487 -1.3257664 :EIG00021: -1.1458969 -1.1458969 -1.1418842 -1.1415858 -1.1415858 :EIG00026: -1.1168089 -0.4272308 -0.3423558 -0.0395054 -0.0395054 :EIG00031: -0.0339358 0.0031073 0.0696795 0.0696795 0.1105364 :EIG00036: 0.1570480 0.1959810 0.1959810 0.2387408 0.2829938 :EIG00041: 0.2829938 0.3506088 0.3764417 0.3990368 0.4226155 :EIG00046: 0.4226155 0.4450472 0.4999286 0.6154149 0.6154149 :EIG00051: 0.6699374 0.6775870 0.7194583 0.7197489 0.7792349 :EIG00056: 0.7975265 0.8166652 0.8668041 0.8668041 0.8747692 :EIG00061: 0.8777903 0.8777903 0.9235330 0.9293516 1.0158536 :EIG00066: 1.0246477 1.0246477 1.1679355 1.2417397 1.2549760 :EIG00071: 1.2549760 1.2788290 1.4460587 1.4484725 1.4513826 :EIG00076: 1.4513826 1.4623826 1.4623826 1.5029016 1.5633439 :EIG00081: 1.6045770 1.6794536 1.7255208 1.7284198 1.7284198 :EIG00086: 1.7944116 1.8117784 1.8117784 1.8269842 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181264 0.227229 2.00000000 :BAN00039: 39 0.206588 0.284554 2.00000000 :BAN00040: 40 0.227828 0.285186 2.00000000 :BAN00041: 41 0.262642 0.317364 2.00000000 :BAN00042: 42 0.284869 0.353195 2.00000000 :BAN00043: 43 0.288747 0.388074 2.00000000 :BAN00044: 44 0.291125 0.399044 2.00000000 :BAN00045: 45 0.347921 0.423100 1.91141164 :BAN00046: 46 0.347921 0.423100 1.87317139 :BAN00047: 47 0.377880 0.509094 0.11847952 :BAN00048: 48 0.378080 0.523444 0.09693744 :BAN00049: 49 0.469611 0.615415 0.00000000 :BAN00050: 50 0.469611 0.615415 0.00000000 :BAN00051: 51 0.658866 0.741096 0.00000000 :BAN00052: 52 0.675918 0.760144 0.00000000 :BAN00053: 53 0.716609 0.785593 0.00000000 Energy to separate low and high energystates: -0.11236 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89935 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49449 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.060614 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3932 6.4420 6.1903 0.0280 2.1279 4.3140 0.0000 1.3102 1.2543 1.1975 2.4283 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4458 0.0731 -0.3787 0.0061 -0.6138 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3030 0.1668 0.3789 0.1999 6.1172 0.3310 0.0219 0.2474 :VZZ001: EFG INSIDE SPHERE 1 = 0.993635 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788656 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1710 1.591410.0137 0.0103 0.5472 1.0442 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0841 -0.3475 0.0107 -0.5231 9.9573 -2.1088 0.0003 -2.3626 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1778 1.5807 0.2039 0.0564 0.3128 0.0101 0.3288 :VZZ002: EFG INSIDE SPHERE 2 = -4.379443 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892903 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5352 5.6114 -1.1426 0.0056 -0.9326 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0964 0.0965 0.0799 0.1782 0.1360 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.028420 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346767 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3415 0.0406 -1.1520 0.0117 -1.2818 0.0048 -1.3079 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1426 5.3196 0.0072 0.0096 0.1441 0.0019 0.1042 :VZZ004: EFG INSIDE SPHERE 4 = 1.324749 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.914622242 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2648908855 = 26.1715635061 sum_i Sigma_oo(i)*n(i)/2= 81.9046865428 *n/2= 81.8865320598 :EORB -0.67936878155 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385053173 Ry :2S 001: 2S -59.310387343 Ry :2PP001: 2P* -51.012502607 Ry :2P 001: 2P -50.095087837 Ry :3S 001: 3S -5.978555747 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 617.686 0.000 0.000 -617.686 :1S 002: 1S -860.212114114 Ry :2S 002: 2S -108.345270079 Ry :2PP002: 2P* -96.701721067 Ry :2P 002: 2P -94.014450118 Ry :3S 002: 3S -13.102681518 Ry :3PP002: 3P* -9.191658375 Ry :3P 002: 3P -8.822621995 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.262 0.000 0.000 97.262 :1S 003: 1S -289.310872430 Ry :2S 003: 2S -29.514916674 Ry :2PP003: 2P* -23.843562179 Ry :2P 003: 2P -23.572526543 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777515122 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.972251 0.000000 14883.116497 14889.088747 :RTO002: 2 39.008261 0.000000 34991.543013 35030.551274 :RTO003: 3 61.134076 0.000000 6037.072137 6098.206212 :RTO004: 4 23.386944 0.000000 439.213045 462.599989 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8220501 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0596797 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877968 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929028 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467667 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8273267 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0591035 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7875933 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928710 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467688 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0017011 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002031 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000246 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000027 :DIS : CHARGE DISTANCE ( 0.0017011 for atom 1 spin 1) 0.0004829 :BIG check (qbig,qrms,qtot) 0.567D-03 0.606D-03 0.483D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95698 DISTAN 0.0002083 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0004994 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.359D+01 :INFO : Number of Memory Steps 8 Skipping 440 :INFO : Reduction 0.9864 Expected 0.0096 Next 0.0141 All 0.9858 :INFO : Bounds 0.101D+00 0.200D+00 0.710D+01 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 3.591 RED 0.986 PRED 0.010 NEXT 0.014 :INFO : DMIXM and Projections 0.101D+00 0.141D-01 :DIRP : |BROYD|= 0.533D-04 |PRATT|= 0.277D-03 ANGLE= 116.8 DEGREES :DIRB : |BROYD|= 0.142D-03 |PRATT|= 0.212D-02 ANGLE= 134.8 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8273305 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0591069 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7875898 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928687 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467693 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.906272 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 173.922 0.000 0.000 173.922 partial forces :FOR003: 3.ATOM 3.005 0.000 0.000 -3.005 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 173.922 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.005 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 173.922000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.005000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE924:924. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39281E+00 :EFG001: EFG = 0.96490 *10**21 V / m**2 V20 TOT/SRF= 0.83562 -0.02285 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48245 0.00000 0.00000 -0.48245 0.00000 0.00000 0.00000 -0.48245 0.00000 0.00000 -0.48245 0.00000 0.00000 0.00000 0.96490 0.00000 0.00000 0.96490 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17754E+00 :EFG002: EFG = -4.41825 *10**21 V / m**2 V20 TOT/SRF= -3.82631 -0.01412 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20912 0.00000 0.00000 2.20912 0.00000 0.00000 0.00000 2.20912 0.00000 0.00000 2.20912 0.00000 0.00000 0.00000 -4.41825 0.00000 0.00000 -4.41825 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10522E+00 :EFG003: EFG = -0.04568 *10**21 V / m**2 V20 TOT/SRF= -0.03956 -0.01084 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02284 0.00000 0.00000 0.02284 0.00000 0.00000 0.00000 0.02284 0.00000 0.00000 0.02284 0.00000 0.00000 0.00000 -0.04568 0.00000 0.00000 -0.04568 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51422E+00 :EFG004: EFG = 1.30491 *10**21 V / m**2 V20 TOT/SRF= 1.13008 -0.01520 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65245 0.00000 0.00000 -0.65245 0.00000 0.00000 0.00000 -0.65245 0.00000 0.00000 -0.65245 0.00000 0.00000 0.00000 1.30491 0.00000 0.00000 1.30491 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 791.634 0.000 0.000 791.634 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.261 0.000 0.000 -100.261 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153730E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153730E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898887E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898887E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312554E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312554E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104741E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104741E-01 :DEN : DENSITY INTEGRALS = -7306.527253 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51796 0.20486 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28671 -0.51796 -0.76875 v5,v5c,v5x -0.51998 0.20486 -0.72483 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14892 0.74861 -0.59969 v5,v5c,v5x 0.14892 0.74861 -0.59969 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3150 E(BOTTOM)= 0.070 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4905058 -3.4905058 -3.4841144 -3.4841144 -3.4810472 :EIG00006: -3.4796343 -2.5415254 -2.5387799 -2.1100617 -2.1098979 :EIG00011: -2.1090968 -2.1090965 -2.1087292 -2.1087292 -2.1086507 :EIG00016: -2.1086507 -2.1072622 -2.1072484 -1.3821495 -1.3257670 :EIG00021: -1.1458990 -1.1458990 -1.1418863 -1.1415879 -1.1415879 :EIG00026: -1.1168109 -0.4272311 -0.3423563 -0.0395062 -0.0395062 :EIG00031: -0.0339364 0.0031066 0.0696788 0.0696788 0.1105362 :EIG00036: 0.1570471 0.1959808 0.1959808 0.2387391 0.2829935 :EIG00041: 0.2829935 0.3506089 0.3764416 0.3990348 0.4226153 :EIG00046: 0.4226153 0.4450449 0.4999280 0.6154143 0.6154143 :EIG00051: 0.6699369 0.6775861 0.7194570 0.7197484 0.7792335 :EIG00056: 0.7975250 0.8166637 0.8668029 0.8668029 0.8747683 :EIG00061: 0.8777890 0.8777890 0.9235325 0.9293513 1.0158532 :EIG00066: 1.0246471 1.0246471 1.1679347 1.2417392 1.2549755 :EIG00071: 1.2549755 1.2788284 1.4460584 1.4484727 1.4513825 :EIG00076: 1.4513825 1.4623821 1.4623821 1.5029006 1.5633435 :EIG00081: 1.6045765 1.6794528 1.7255197 1.7284195 1.7284195 :EIG00086: 1.7944104 1.8117779 1.8117779 1.8269837 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181264 0.227228 2.00000000 :BAN00039: 39 0.206587 0.284554 2.00000000 :BAN00040: 40 0.227828 0.285185 2.00000000 :BAN00041: 41 0.262641 0.317363 2.00000000 :BAN00042: 42 0.284868 0.353195 2.00000000 :BAN00043: 43 0.288746 0.388074 2.00000000 :BAN00044: 44 0.291125 0.399042 2.00000000 :BAN00045: 45 0.347921 0.423100 1.91140980 :BAN00046: 46 0.347921 0.423100 1.87317274 :BAN00047: 47 0.377880 0.509094 0.11847909 :BAN00048: 48 0.378079 0.523443 0.09693837 :BAN00049: 49 0.469610 0.615414 0.00000000 :BAN00050: 50 0.469610 0.615414 0.00000000 :BAN00051: 51 0.658865 0.741095 0.00000000 :BAN00052: 52 0.675917 0.760143 0.00000000 :BAN00053: 53 0.716609 0.785592 0.00000000 Energy to separate low and high energystates: -0.11236 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89935 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49449 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.060617 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3932 6.4420 6.1903 0.0280 2.1279 4.3140 0.0000 1.3102 1.2543 1.1975 2.4283 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4458 0.0731 -0.3787 0.0061 -0.6138 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3030 0.1668 0.3789 0.1999 6.1172 0.3310 0.0219 0.2474 :VZZ001: EFG INSIDE SPHERE 1 = 0.994361 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788657 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1710 1.591410.0137 0.0103 0.5472 1.0442 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0841 -0.3475 0.0107 -0.5231 9.9573 -2.1088 0.0003 -2.3626 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1778 1.5807 0.2039 0.0564 0.3128 0.0101 0.3288 :VZZ002: EFG INSIDE SPHERE 2 = -4.379434 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892904 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5352 5.6114 -1.1426 0.0056 -0.9326 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0964 0.0965 0.0799 0.1782 0.1360 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.028438 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346766 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3415 0.0406 -1.1520 0.0117 -1.2818 0.0048 -1.3079 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1426 5.3196 0.0072 0.0096 0.1441 0.0019 0.1042 :VZZ004: EFG INSIDE SPHERE 4 = 1.324750 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.914722057 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2648908855 = 26.1715635061 sum_i Sigma_oo(i)*n(i)/2= 81.9046865428 *n/2= 81.8865320598 :EORB -0.67936878155 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385058716 Ry :2S 001: 2S -59.310391432 Ry :2PP001: 2P* -51.012506877 Ry :2P 001: 2P -50.095092090 Ry :3S 001: 3S -5.978557364 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 617.699 0.000 0.000 -617.699 :1S 002: 1S -860.212113610 Ry :2S 002: 2S -108.345269938 Ry :2PP002: 2P* -96.701720839 Ry :2P 002: 2P -94.014449902 Ry :3S 002: 3S -13.102682702 Ry :3PP002: 3P* -9.191659553 Ry :3P 002: 3P -8.822623192 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.253 0.000 0.000 97.253 :1S 003: 1S -289.310877445 Ry :2S 003: 2S -29.514920674 Ry :2PP003: 2P* -23.843566294 Ry :2P 003: 2P -23.572530651 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777515047 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.972242 0.000000 14883.116985 14889.089227 :RTO002: 2 39.008287 0.000000 34991.543112 35030.551399 :RTO003: 3 61.134094 0.000000 6037.072187 6098.206281 :RTO004: 4 23.386942 0.000000 439.213044 462.599985 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8220410 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0596833 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877971 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929039 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467661 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8273305 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0591069 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7875898 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928687 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467693 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0017141 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002068 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000269 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000038 :DIS : CHARGE DISTANCE ( 0.0017141 for atom 1 spin 1) 0.0004879 :BIG check (qbig,qrms,qtot) 0.571D-03 0.610D-03 0.488D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95698 DISTAN 0.0002104 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0005032 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.388D+01 :INFO : Number of Memory Steps 8 Skipping 441 :INFO : Reduction 1.0089 Expected 0.0141 Next 0.0068 All 1.0077 :INFO : Bounds 0.997D-01 0.200D+00 0.148D+02 0.997D-01 :DIRM : MEMORY 8/8 RESCALE 3.885 RED 1.009 PRED 0.014 NEXT 0.007 :INFO : DMIXM and Projections 0.997D-01 0.678D-02 :DIRP : |BROYD|= 0.152D-03 |PRATT|= 0.300D-03 ANGLE= 66.3 DEGREES :DIRB : |BROYD|= 0.296D-03 |PRATT|= 0.213D-02 ANGLE= 55.8 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8273255 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0591027 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7875937 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928724 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467685 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.906272 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 173.935 0.000 0.000 173.935 partial forces :FOR003: 3.ATOM 3.008 0.000 0.000 -3.008 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 173.935 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.008 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 173.935000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.008000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE925:925. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39281E+00 :EFG001: EFG = 0.96506 *10**21 V / m**2 V20 TOT/SRF= 0.83577 -0.02285 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48253 0.00000 0.00000 -0.48253 0.00000 0.00000 0.00000 -0.48253 0.00000 0.00000 -0.48253 0.00000 0.00000 0.00000 0.96506 0.00000 0.00000 0.96506 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17754E+00 :EFG002: EFG = -4.41866 *10**21 V / m**2 V20 TOT/SRF= -3.82668 -0.01412 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20933 0.00000 0.00000 2.20933 0.00000 0.00000 0.00000 2.20933 0.00000 0.00000 2.20933 0.00000 0.00000 0.00000 -4.41866 0.00000 0.00000 -4.41866 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10522E+00 :EFG003: EFG = -0.04493 *10**21 V / m**2 V20 TOT/SRF= -0.03891 -0.01084 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02246 0.00000 0.00000 0.02246 0.00000 0.00000 0.00000 0.02246 0.00000 0.00000 0.02246 0.00000 0.00000 0.00000 -0.04493 0.00000 0.00000 -0.04493 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51422E+00 :EFG004: EFG = 1.30471 *10**21 V / m**2 V20 TOT/SRF= 1.12991 -0.01520 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65235 0.00000 0.00000 -0.65235 0.00000 0.00000 0.00000 -0.65235 0.00000 0.00000 -0.65235 0.00000 0.00000 0.00000 1.30471 0.00000 0.00000 1.30471 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 791.675 0.000 0.000 791.675 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.253 0.000 0.000 -100.253 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153157E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153157E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898533E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898533E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312537E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312537E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104738E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104738E-01 :DEN : DENSITY INTEGRALS = -7306.527742 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51796 0.20486 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28671 -0.51796 -0.76875 v5,v5c,v5x -0.51998 0.20486 -0.72484 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14892 0.74861 -0.59969 v5,v5c,v5x 0.14892 0.74861 -0.59969 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3150 E(BOTTOM)= 0.070 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4905017 -3.4905017 -3.4841103 -3.4841103 -3.4810474 :EIG00006: -3.4796345 -2.5415220 -2.5387765 -2.1100593 -2.1098955 :EIG00011: -2.1090943 -2.1090941 -2.1087267 -2.1087267 -2.1086481 :EIG00016: -2.1086481 -2.1072595 -2.1072458 -1.3821484 -1.3257662 :EIG00021: -1.1458958 -1.1458958 -1.1418832 -1.1415847 -1.1415847 :EIG00026: -1.1168080 -0.4272308 -0.3423556 -0.0395051 -0.0395051 :EIG00031: -0.0339355 0.0031076 0.0696797 0.0696797 0.1105366 :EIG00036: 0.1570486 0.1959813 0.1959813 0.2387421 0.2829941 :EIG00041: 0.2829941 0.3506090 0.3764421 0.3990384 0.4226159 :EIG00046: 0.4226159 0.4450492 0.4999291 0.6154154 0.6154154 :EIG00051: 0.6699379 0.6775878 0.7194592 0.7197496 0.7792357 :EIG00056: 0.7975273 0.8166660 0.8668047 0.8668047 0.8747700 :EIG00061: 0.8777911 0.8777911 0.9235331 0.9293519 1.0158540 :EIG00066: 1.0246481 1.0246481 1.1679359 1.2417402 1.2549763 :EIG00071: 1.2549763 1.2788291 1.4460590 1.4484726 1.4513829 :EIG00076: 1.4513829 1.4623829 1.4623829 1.5029025 1.5633439 :EIG00081: 1.6045773 1.6794547 1.7255222 1.7284203 1.7284203 :EIG00086: 1.7944124 1.8117789 1.8117789 1.8269852 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181264 0.227229 2.00000000 :BAN00039: 39 0.206588 0.284555 2.00000000 :BAN00040: 40 0.227829 0.285186 2.00000000 :BAN00041: 41 0.262642 0.317365 2.00000000 :BAN00042: 42 0.284869 0.353195 2.00000000 :BAN00043: 43 0.288747 0.388074 2.00000000 :BAN00044: 44 0.291125 0.399046 2.00000000 :BAN00045: 45 0.347922 0.423100 1.91141297 :BAN00046: 46 0.347922 0.423100 1.87317038 :BAN00047: 47 0.377881 0.509095 0.11847960 :BAN00048: 48 0.378080 0.523444 0.09693705 :BAN00049: 49 0.469612 0.615415 0.00000000 :BAN00050: 50 0.469612 0.615415 0.00000000 :BAN00051: 51 0.658867 0.741097 0.00000000 :BAN00052: 52 0.675919 0.760145 0.00000000 :BAN00053: 53 0.716610 0.785594 0.00000000 Energy to separate low and high energystates: -0.11236 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89935 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49449 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.060610 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3932 6.4420 6.1903 0.0280 2.1279 4.3140 0.0000 1.3102 1.2543 1.1975 2.4283 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4458 0.0731 -0.3787 0.0061 -0.6138 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3030 0.1668 0.3789 0.1999 6.1172 0.3310 0.0219 0.2474 :VZZ001: EFG INSIDE SPHERE 1 = 0.993081 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788657 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1710 1.591410.0137 0.0103 0.5472 1.0442 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0841 -0.3475 0.0107 -0.5231 9.9573 -2.1088 0.0003 -2.3626 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1778 1.5807 0.2039 0.0564 0.3128 0.0101 0.3288 :VZZ002: EFG INSIDE SPHERE 2 = -4.379475 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892902 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5352 5.6114 -1.1426 0.0056 -0.9326 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0964 0.0965 0.0799 0.1782 0.1360 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.028400 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346767 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3415 0.0406 -1.1520 0.0117 -1.2818 0.0048 -1.3079 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1427 5.3196 0.0072 0.0096 0.1441 0.0019 0.1042 :VZZ004: EFG INSIDE SPHERE 4 = 1.324742 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.914544357 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2648908855 = 26.1715635061 sum_i Sigma_oo(i)*n(i)/2= 81.9046865428 *n/2= 81.8865320598 :EORB -0.67936878155 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385049520 Ry :2S 001: 2S -59.310385744 Ry :2PP001: 2P* -51.012500820 Ry :2P 001: 2P -50.095086068 Ry :3S 001: 3S -5.978554477 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 617.729 0.000 0.000 -617.729 :1S 002: 1S -860.212113575 Ry :2S 002: 2S -108.345268998 Ry :2PP002: 2P* -96.701720083 Ry :2P 002: 2P -94.014449121 Ry :3S 002: 3S -13.102679996 Ry :3PP002: 3P* -9.191656884 Ry :3P 002: 3P -8.822620511 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.258 0.000 0.000 97.258 :1S 003: 1S -289.310870808 Ry :2S 003: 2S -29.514915058 Ry :2PP003: 2P* -23.843560562 Ry :2P 003: 2P -23.572524927 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777516284 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.972253 0.000000 14883.115905 14889.088157 :RTO002: 2 39.008254 0.000000 34991.542760 35030.551015 :RTO003: 3 61.134067 0.000000 6037.072097 6098.206164 :RTO004: 4 23.386947 0.000000 439.213049 462.599996 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8220550 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0596761 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877978 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929023 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467673 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8273255 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0591027 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7875937 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928724 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467685 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016928 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002042 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000233 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000016 :DIS : CHARGE DISTANCE ( 0.0016928 for atom 1 spin 1) 0.0004805 :BIG check (qbig,qrms,qtot) 0.564D-03 0.603D-03 0.480D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95698 DISTAN 0.0002061 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0004969 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.427D+01 :INFO : Number of Memory Steps 8 Skipping 442 :INFO : Reduction 0.9836 Expected 0.0068 Next 0.0074 All 0.9873 :INFO : Bounds 0.101D+00 0.200D+00 0.134D+02 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 4.274 RED 0.984 PRED 0.007 NEXT 0.007 :INFO : DMIXM and Projections 0.101D+00 0.744D-02 :DIRP : |BROYD|= 0.331D-04 |PRATT|= 0.328D-03 ANGLE= 134.6 DEGREES :DIRB : |BROYD|= 0.111D-03 |PRATT|= 0.213D-02 ANGLE= 141.1 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8273292 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0591031 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7875914 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928725 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467685 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.906271 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 173.946 0.000 0.000 173.946 partial forces :FOR003: 3.ATOM 2.995 0.000 0.000 -2.995 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 173.946 partial forces :FCA003: 3.ATOM 0.000 0.000 -2.995 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 173.946000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -2.995000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE926:926. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39281E+00 :EFG001: EFG = 0.96530 *10**21 V / m**2 V20 TOT/SRF= 0.83598 -0.02285 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48265 0.00000 0.00000 -0.48265 0.00000 0.00000 0.00000 -0.48265 0.00000 0.00000 -0.48265 0.00000 0.00000 0.00000 0.96530 0.00000 0.00000 0.96530 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17753E+00 :EFG002: EFG = -4.41872 *10**21 V / m**2 V20 TOT/SRF= -3.82672 -0.01412 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20936 0.00000 0.00000 2.20936 0.00000 0.00000 0.00000 2.20936 0.00000 0.00000 2.20936 0.00000 0.00000 0.00000 -4.41872 0.00000 0.00000 -4.41872 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10522E+00 :EFG003: EFG = -0.04504 *10**21 V / m**2 V20 TOT/SRF= -0.03901 -0.01084 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02252 0.00000 0.00000 0.02252 0.00000 0.00000 0.00000 0.02252 0.00000 0.00000 0.02252 0.00000 0.00000 0.00000 -0.04504 0.00000 0.00000 -0.04504 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51422E+00 :EFG004: EFG = 1.30473 *10**21 V / m**2 V20 TOT/SRF= 1.12993 -0.01520 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65236 0.00000 0.00000 -0.65236 0.00000 0.00000 0.00000 -0.65236 0.00000 0.00000 -0.65236 0.00000 0.00000 0.00000 1.30473 0.00000 0.00000 1.30473 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 791.655 0.000 0.000 791.655 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.263 0.000 0.000 -100.263 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153258E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153258E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898626E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898626E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312539E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312539E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104736E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104736E-01 :DEN : DENSITY INTEGRALS = -7306.527535 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51796 0.20486 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28671 -0.51796 -0.76875 v5,v5c,v5x -0.51998 0.20486 -0.72484 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14892 0.74861 -0.59969 v5,v5c,v5x 0.14892 0.74861 -0.59969 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3150 E(BOTTOM)= 0.070 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4905029 -3.4905029 -3.4841115 -3.4841115 -3.4810489 :EIG00006: -3.4796360 -2.5415220 -2.5387765 -2.1100611 -2.1098973 :EIG00011: -2.1090961 -2.1090959 -2.1087284 -2.1087284 -2.1086499 :EIG00016: -2.1086499 -2.1072613 -2.1072476 -1.3821489 -1.3257668 :EIG00021: -1.1458959 -1.1458959 -1.1418832 -1.1415847 -1.1415847 :EIG00026: -1.1168080 -0.4272309 -0.3423561 -0.0395056 -0.0395056 :EIG00031: -0.0339360 0.0031070 0.0696791 0.0696791 0.1105363 :EIG00036: 0.1570485 0.1959807 0.1959807 0.2387416 0.2829936 :EIG00041: 0.2829936 0.3506080 0.3764411 0.3990377 0.4226153 :EIG00046: 0.4226153 0.4450482 0.4999287 0.6154146 0.6154146 :EIG00051: 0.6699378 0.6775874 0.7194589 0.7197492 0.7792355 :EIG00056: 0.7975272 0.8166658 0.8668047 0.8668047 0.8747697 :EIG00061: 0.8777910 0.8777910 0.9235330 0.9293518 1.0158539 :EIG00066: 1.0246479 1.0246479 1.1679359 1.2417399 1.2549761 :EIG00071: 1.2549761 1.2788289 1.4460588 1.4484725 1.4513829 :EIG00076: 1.4513829 1.4623826 1.4623826 1.5029023 1.5633440 :EIG00081: 1.6045773 1.6794542 1.7255221 1.7284202 1.7284202 :EIG00086: 1.7944121 1.8117787 1.8117787 1.8269849 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181264 0.227229 2.00000000 :BAN00039: 39 0.206587 0.284554 2.00000000 :BAN00040: 40 0.227828 0.285186 2.00000000 :BAN00041: 41 0.262642 0.317365 2.00000000 :BAN00042: 42 0.284869 0.353194 2.00000000 :BAN00043: 43 0.288746 0.388074 2.00000000 :BAN00044: 44 0.291125 0.399045 2.00000000 :BAN00045: 45 0.347921 0.423100 1.91141281 :BAN00046: 46 0.347921 0.423100 1.87317078 :BAN00047: 47 0.377880 0.509094 0.11848011 :BAN00048: 48 0.378079 0.523444 0.09693631 :BAN00049: 49 0.469611 0.615415 0.00000000 :BAN00050: 50 0.469611 0.615415 0.00000000 :BAN00051: 51 0.658867 0.741097 0.00000000 :BAN00052: 52 0.675919 0.760145 0.00000000 :BAN00053: 53 0.716610 0.785594 0.00000000 Energy to separate low and high energystates: -0.11236 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89935 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49449 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.060614 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3932 6.4420 6.1903 0.0280 2.1279 4.3140 0.0000 1.3102 1.2543 1.1975 2.4283 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4458 0.0731 -0.3787 0.0061 -0.6138 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3030 0.1668 0.3789 0.1999 6.1172 0.3310 0.0219 0.2474 :VZZ001: EFG INSIDE SPHERE 1 = 0.992985 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788658 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1710 1.591410.0137 0.0103 0.5472 1.0442 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0841 -0.3475 0.0107 -0.5231 9.9573 -2.1088 0.0003 -2.3626 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1778 1.5807 0.2039 0.0564 0.3128 0.0101 0.3288 :VZZ002: EFG INSIDE SPHERE 2 = -4.379446 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892902 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5352 5.6114 -1.1426 0.0056 -0.9326 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0964 0.0965 0.0799 0.1782 0.1360 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.028412 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346768 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3415 0.0406 -1.1520 0.0117 -1.2818 0.0048 -1.3079 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1426 5.3196 0.0072 0.0096 0.1441 0.0019 0.1042 :VZZ004: EFG INSIDE SPHERE 4 = 1.324747 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.914619823 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2648908855 = 26.1715635061 sum_i Sigma_oo(i)*n(i)/2= 81.9046865428 *n/2= 81.8865320598 :EORB -0.67936878155 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385051878 Ry :2S 001: 2S -59.310388319 Ry :2PP001: 2P* -51.012503382 Ry :2P 001: 2P -50.095088631 Ry :3S 001: 3S -5.978555921 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 617.717 0.000 0.000 -617.717 :1S 002: 1S -860.212116244 Ry :2S 002: 2S -108.345271395 Ry :2PP002: 2P* -96.701722523 Ry :2P 002: 2P -94.014451555 Ry :3S 002: 3S -13.102681876 Ry :3PP002: 3P* -9.191658752 Ry :3P 002: 3P -8.822622368 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.262 0.000 0.000 97.262 :1S 003: 1S -289.310870234 Ry :2S 003: 2S -29.514914712 Ry :2PP003: 2P* -23.843560189 Ry :2P 003: 2P -23.572524556 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777517511 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.972245 0.000000 14883.116019 14889.088264 :RTO002: 2 39.008274 0.000000 34991.542807 35030.551081 :RTO003: 3 61.134063 0.000000 6037.072103 6098.206167 :RTO004: 4 23.386949 0.000000 439.213050 462.599999 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8220456 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0596804 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877984 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929017 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467677 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8273292 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0591031 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7875914 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928725 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467685 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0017041 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002064 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000229 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000011 :DIS : CHARGE DISTANCE ( 0.0017041 for atom 1 spin 1) 0.0004836 :BIG check (qbig,qrms,qtot) 0.568D-03 0.607D-03 0.484D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95698 DISTAN 0.0002079 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0005005 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.463D+01 :INFO : Number of Memory Steps 8 Skipping 443 :INFO : Reduction 1.0080 Expected 0.0074 Next 0.0061 All 1.0072 :INFO : Bounds 0.100D+00 0.200D+00 0.163D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 4.632 RED 1.008 PRED 0.007 NEXT 0.006 :INFO : DMIXM and Projections 0.100D+00 0.613D-02 :DIRP : |BROYD|= 0.564D-04 |PRATT|= 0.356D-03 ANGLE= 27.9 DEGREES :DIRB : |BROYD|= 0.230D-03 |PRATT|= 0.213D-02 ANGLE= 35.5 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8273189 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0591038 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7875967 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928719 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467682 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.906272 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 173.938 0.000 0.000 173.938 partial forces :FOR003: 3.ATOM 3.001 0.000 0.000 -3.001 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 173.938 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.001 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 173.938000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.001000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE927:927. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39281E+00 :EFG001: EFG = 0.96510 *10**21 V / m**2 V20 TOT/SRF= 0.83580 -0.02285 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48255 0.00000 0.00000 -0.48255 0.00000 0.00000 0.00000 -0.48255 0.00000 0.00000 -0.48255 0.00000 0.00000 0.00000 0.96510 0.00000 0.00000 0.96510 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17754E+00 :EFG002: EFG = -4.41854 *10**21 V / m**2 V20 TOT/SRF= -3.82657 -0.01412 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20927 0.00000 0.00000 2.20927 0.00000 0.00000 0.00000 2.20927 0.00000 0.00000 2.20927 0.00000 0.00000 0.00000 -4.41854 0.00000 0.00000 -4.41854 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10522E+00 :EFG003: EFG = -0.04503 *10**21 V / m**2 V20 TOT/SRF= -0.03899 -0.01084 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02251 0.00000 0.00000 0.02251 0.00000 0.00000 0.00000 0.02251 0.00000 0.00000 0.02251 0.00000 0.00000 0.00000 -0.04503 0.00000 0.00000 -0.04503 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51422E+00 :EFG004: EFG = 1.30478 *10**21 V / m**2 V20 TOT/SRF= 1.12997 -0.01520 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65239 0.00000 0.00000 -0.65239 0.00000 0.00000 0.00000 -0.65239 0.00000 0.00000 -0.65239 0.00000 0.00000 0.00000 1.30478 0.00000 0.00000 1.30478 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 791.682 0.000 0.000 791.682 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.252 0.000 0.000 -100.252 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153090E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153090E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898465E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898465E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312539E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312539E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104743E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104743E-01 :DEN : DENSITY INTEGRALS = -7306.527990 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51796 0.20486 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28671 -0.51796 -0.76875 v5,v5c,v5x -0.51998 0.20486 -0.72483 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14892 0.74861 -0.59969 v5,v5c,v5x 0.14892 0.74861 -0.59969 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3150 E(BOTTOM)= 0.070 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4905000 -3.4905000 -3.4841086 -3.4841086 -3.4810463 :EIG00006: -3.4796334 -2.5415220 -2.5387765 -2.1100576 -2.1098938 :EIG00011: -2.1090927 -2.1090924 -2.1087250 -2.1087250 -2.1086465 :EIG00016: -2.1086465 -2.1072579 -2.1072442 -1.3821479 -1.3257656 :EIG00021: -1.1458957 -1.1458957 -1.1418834 -1.1415845 -1.1415845 :EIG00026: -1.1168081 -0.4272308 -0.3423552 -0.0395046 -0.0395046 :EIG00031: -0.0339350 0.0031082 0.0696803 0.0696803 0.1105366 :EIG00036: 0.1570487 0.1959816 0.1959816 0.2387429 0.2829944 :EIG00041: 0.2829944 0.3506097 0.3764429 0.3990395 0.4226163 :EIG00046: 0.4226163 0.4450508 0.4999295 0.6154163 0.6154163 :EIG00051: 0.6699376 0.6775881 0.7194593 0.7197499 0.7792359 :EIG00056: 0.7975274 0.8166663 0.8668046 0.8668046 0.8747702 :EIG00061: 0.8777911 0.8777911 0.9235333 0.9293516 1.0158540 :EIG00066: 1.0246482 1.0246482 1.1679358 1.2417404 1.2549764 :EIG00071: 1.2549764 1.2788294 1.4460593 1.4484725 1.4513824 :EIG00076: 1.4513824 1.4623833 1.4623833 1.5029026 1.5633436 :EIG00081: 1.6045769 1.6794548 1.7255214 1.7284201 1.7284201 :EIG00086: 1.7944124 1.8117790 1.8117790 1.8269846 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181264 0.227229 2.00000000 :BAN00039: 39 0.206588 0.284555 2.00000000 :BAN00040: 40 0.227829 0.285187 2.00000000 :BAN00041: 41 0.262643 0.317366 2.00000000 :BAN00042: 42 0.284869 0.353196 2.00000000 :BAN00043: 43 0.288748 0.388075 2.00000000 :BAN00044: 44 0.291125 0.399047 2.00000000 :BAN00045: 45 0.347923 0.423101 1.91141387 :BAN00046: 46 0.347923 0.423101 1.87316982 :BAN00047: 47 0.377882 0.509096 0.11847905 :BAN00048: 48 0.378081 0.523445 0.09693726 :BAN00049: 49 0.469613 0.615416 0.00000000 :BAN00050: 50 0.469613 0.615416 0.00000000 :BAN00051: 51 0.658867 0.741097 0.00000000 :BAN00052: 52 0.675919 0.760145 0.00000000 :BAN00053: 53 0.716609 0.785594 0.00000000 Energy to separate low and high energystates: -0.11236 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89935 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49449 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.060605 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3932 6.4420 6.1902 0.0280 2.1279 4.3140 0.0000 1.3102 1.2543 1.1975 2.4283 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4458 0.0731 -0.3787 0.0061 -0.6138 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3030 0.1668 0.3789 0.1999 6.1171 0.3310 0.0219 0.2474 :VZZ001: EFG INSIDE SPHERE 1 = 0.992913 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788656 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1710 1.591410.0137 0.0103 0.5472 1.0442 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0841 -0.3475 0.0107 -0.5231 9.9573 -2.1088 0.0003 -2.3626 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1778 1.5807 0.2039 0.0564 0.3128 0.0101 0.3288 :VZZ002: EFG INSIDE SPHERE 2 = -4.379495 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892903 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5352 5.6114 -1.1426 0.0056 -0.9326 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0964 0.0965 0.0799 0.1782 0.1360 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.028386 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346767 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3415 0.0406 -1.1520 0.0117 -1.2818 0.0048 -1.3079 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1427 5.3196 0.0072 0.0096 0.1441 0.0019 0.1042 :VZZ004: EFG INSIDE SPHERE 4 = 1.324733 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.914472556 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2648908855 = 26.1715635061 sum_i Sigma_oo(i)*n(i)/2= 81.9046865428 *n/2= 81.8865320598 :EORB -0.67936878155 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385047328 Ry :2S 001: 2S -59.310382010 Ry :2PP001: 2P* -51.012497200 Ry :2P 001: 2P -50.095082439 Ry :3S 001: 3S -5.978552800 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 617.733 0.000 0.000 -617.733 :1S 002: 1S -860.212110358 Ry :2S 002: 2S -108.345266432 Ry :2PP002: 2P* -96.701717409 Ry :2P 002: 2P -94.014446461 Ry :3S 002: 3S -13.102678297 Ry :3PP002: 3P* -9.191655184 Ry :3P 002: 3P -8.822618822 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.257 0.000 0.000 97.257 :1S 003: 1S -289.310869682 Ry :2S 003: 2S -29.514914617 Ry :2PP003: 2P* -23.843560046 Ry :2P 003: 2P -23.572524415 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777514109 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.972266 0.000000 14883.116164 14889.088430 :RTO002: 2 39.008233 0.000000 34991.542880 35030.551112 :RTO003: 3 61.134068 0.000000 6037.072103 6098.206171 :RTO004: 4 23.386943 0.000000 439.213046 462.599989 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8220668 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0596712 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877966 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929029 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467668 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8273189 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0591038 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7875967 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928719 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467682 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016793 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002005 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000243 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000032 :DIS : CHARGE DISTANCE ( 0.0016793 for atom 1 spin 1) 0.0004768 :BIG check (qbig,qrms,qtot) 0.560D-03 0.598D-03 0.477D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95696 DISTAN 0.0002042 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0004925 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.472D+01 :INFO : Number of Memory Steps 8 Skipping 444 :INFO : Reduction 0.9830 Expected 0.0061 Next 0.0054 All 0.9840 :INFO : Bounds 0.102D+00 0.200D+00 0.186D+02 0.102D+00 :DIRM : MEMORY 8/8 RESCALE 4.718 RED 0.983 PRED 0.006 NEXT 0.005 :INFO : DMIXM and Projections 0.102D+00 0.539D-02 :DIRP : |BROYD|= 0.624D-04 |PRATT|= 0.362D-03 ANGLE= 23.1 DEGREES :DIRB : |BROYD|= 0.269D-03 |PRATT|= 0.214D-02 ANGLE= 32.3 DEGREES MSEC1 MIXING SCHEME WITH 0.102 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8273093 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0591045 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7876008 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928722 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467679 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.906270 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 173.949 0.000 0.000 173.949 partial forces :FOR003: 3.ATOM 2.995 0.000 0.000 -2.995 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 173.949 partial forces :FCA003: 3.ATOM 0.000 0.000 -2.995 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 173.949000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -2.995000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE928:928. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39280E+00 :EFG001: EFG = 0.96484 *10**21 V / m**2 V20 TOT/SRF= 0.83558 -0.02286 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48242 0.00000 0.00000 -0.48242 0.00000 0.00000 0.00000 -0.48242 0.00000 0.00000 -0.48242 0.00000 0.00000 0.00000 0.96484 0.00000 0.00000 0.96484 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17754E+00 :EFG002: EFG = -4.41817 *10**21 V / m**2 V20 TOT/SRF= -3.82625 -0.01412 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20909 0.00000 0.00000 2.20909 0.00000 0.00000 0.00000 2.20909 0.00000 0.00000 2.20909 0.00000 0.00000 0.00000 -4.41817 0.00000 0.00000 -4.41817 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10522E+00 :EFG003: EFG = -0.04499 *10**21 V / m**2 V20 TOT/SRF= -0.03896 -0.01084 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02250 0.00000 0.00000 0.02250 0.00000 0.00000 0.00000 0.02250 0.00000 0.00000 0.02250 0.00000 0.00000 0.00000 -0.04499 0.00000 0.00000 -0.04499 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51422E+00 :EFG004: EFG = 1.30481 *10**21 V / m**2 V20 TOT/SRF= 1.13000 -0.01520 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65241 0.00000 0.00000 -0.65241 0.00000 0.00000 0.00000 -0.65241 0.00000 0.00000 -0.65241 0.00000 0.00000 0.00000 1.30481 0.00000 0.00000 1.30481 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 791.716 0.000 0.000 791.716 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.256 0.000 0.000 -100.256 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4152967E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4152967E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898304E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898304E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312538E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312538E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104748E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104748E-01 :DEN : DENSITY INTEGRALS = -7306.528325 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51796 0.20486 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28671 -0.51796 -0.76875 v5,v5c,v5x -0.51998 0.20486 -0.72483 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14892 0.74861 -0.59969 v5,v5c,v5x 0.14892 0.74861 -0.59969 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3150 E(BOTTOM)= 0.070 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4904969 -3.4904969 -3.4841054 -3.4841054 -3.4810435 :EIG00006: -3.4796306 -2.5415206 -2.5387750 -2.1100568 -2.1098930 :EIG00011: -2.1090919 -2.1090917 -2.1087244 -2.1087244 -2.1086458 :EIG00016: -2.1086458 -2.1072573 -2.1072435 -1.3821458 -1.3257634 :EIG00021: -1.1458941 -1.1458941 -1.1418822 -1.1415830 -1.1415830 :EIG00026: -1.1168069 -0.4272322 -0.3423555 -0.0395026 -0.0395026 :EIG00031: -0.0339331 0.0031104 0.0696824 0.0696824 0.1105361 :EIG00036: 0.1570482 0.1959819 0.1959819 0.2387438 0.2829942 :EIG00041: 0.2829942 0.3506112 0.3764446 0.3990412 0.4226169 :EIG00046: 0.4226169 0.4450534 0.4999299 0.6154178 0.6154178 :EIG00051: 0.6699370 0.6775895 0.7194595 0.7197509 0.7792377 :EIG00056: 0.7975286 0.8166679 0.8668052 0.8668052 0.8747711 :EIG00061: 0.8777921 0.8777921 0.9235341 0.9293512 1.0158544 :EIG00066: 1.0246481 1.0246481 1.1679357 1.2417404 1.2549765 :EIG00071: 1.2549765 1.2788307 1.4460591 1.4484715 1.4513816 :EIG00076: 1.4513816 1.4623841 1.4623841 1.5029032 1.5633427 :EIG00081: 1.6045768 1.6794557 1.7255204 1.7284200 1.7284200 :EIG00086: 1.7944140 1.8117791 1.8117791 1.8269840 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181264 0.227229 2.00000000 :BAN00039: 39 0.206589 0.284556 2.00000000 :BAN00040: 40 0.227830 0.285188 2.00000000 :BAN00041: 41 0.262643 0.317367 2.00000000 :BAN00042: 42 0.284869 0.353197 2.00000000 :BAN00043: 43 0.288749 0.388077 2.00000000 :BAN00044: 44 0.291123 0.399048 2.00000000 :BAN00045: 45 0.347924 0.423101 1.91141535 :BAN00046: 46 0.347924 0.423101 1.87316869 :BAN00047: 47 0.377884 0.509097 0.11847745 :BAN00048: 48 0.378083 0.523446 0.09693851 :BAN00049: 49 0.469615 0.615418 0.00000000 :BAN00050: 50 0.469615 0.615418 0.00000000 :BAN00051: 51 0.658869 0.741098 0.00000000 :BAN00052: 52 0.675921 0.760145 0.00000000 :BAN00053: 53 0.716608 0.785595 0.00000000 Energy to separate low and high energystates: -0.11236 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89935 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49449 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.060592 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3932 6.4420 6.1902 0.0280 2.1279 4.3140 0.0000 1.3102 1.2543 1.1975 2.4283 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4458 0.0731 -0.3787 0.0061 -0.6138 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3030 0.1668 0.3789 0.1999 6.1171 0.3310 0.0219 0.2474 :VZZ001: EFG INSIDE SPHERE 1 = 0.992841 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788658 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1710 1.591410.0137 0.0103 0.5472 1.0442 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0841 -0.3475 0.0107 -0.5231 9.9573 -2.1088 0.0003 -2.3626 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1778 1.5807 0.2039 0.0564 0.3128 0.0101 0.3288 :VZZ002: EFG INSIDE SPHERE 2 = -4.379587 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892903 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5352 5.6114 -1.1426 0.0056 -0.9326 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0964 0.0965 0.0799 0.1782 0.1360 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.028360 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346766 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3415 0.0406 -1.1520 0.0117 -1.2818 0.0048 -1.3079 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1427 5.3196 0.0072 0.0096 0.1441 0.0019 0.1042 :VZZ004: EFG INSIDE SPHERE 4 = 1.324728 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.914357096 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2648908855 = 26.1715635061 sum_i Sigma_oo(i)*n(i)/2= 81.9046865428 *n/2= 81.8865320598 :EORB -0.67936878155 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385042020 Ry :2S 001: 2S -59.310374518 Ry :2PP001: 2P* -51.012489873 Ry :2P 001: 2P -50.095075098 Ry :3S 001: 3S -5.978549320 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 617.749 0.000 0.000 -617.749 :1S 002: 1S -860.212108718 Ry :2S 002: 2S -108.345265380 Ry :2PP002: 2P* -96.701716274 Ry :2P 002: 2P -94.014445337 Ry :3S 002: 3S -13.102677556 Ry :3PP002: 3P* -9.191654439 Ry :3P 002: 3P -8.822618078 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.262 0.000 0.000 97.262 :1S 003: 1S -289.310868803 Ry :2S 003: 2S -29.514913508 Ry :2PP003: 2P* -23.843558962 Ry :2P 003: 2P -23.572523330 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777511000 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.972292 0.000000 14883.116271 14889.088563 :RTO002: 2 39.008224 0.000000 34991.542977 35030.551201 :RTO003: 3 61.134067 0.000000 6037.072111 6098.206179 :RTO004: 4 23.386941 0.000000 439.213044 462.599984 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8220892 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0596584 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877988 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929030 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467662 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8273093 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0591045 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7876008 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928722 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467679 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016449 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001979 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000240 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000040 :DIS : CHARGE DISTANCE ( 0.0016449 for atom 1 spin 1) 0.0004677 :BIG check (qbig,qrms,qtot) 0.548D-03 0.586D-03 0.468D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95695 DISTAN 0.0002001 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0004823 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 445 :INFO : Reduction 0.9797 Expected 0.0054 Next 0.0066 All 0.9793 :INFO : Bounds 0.104D+00 0.200D+00 0.150D+02 0.104D+00 :DIRM : MEMORY 8/8 RESCALE 4.995 RED 0.980 PRED 0.005 NEXT 0.007 :INFO : DMIXM and Projections 0.104D+00 0.665D-02 :DIRP : |BROYD|= 0.207D-03 |PRATT|= 0.383D-03 ANGLE= 17.7 DEGREES :DIRB : |BROYD|= 0.913D-03 |PRATT|= 0.214D-02 ANGLE= 31.9 DEGREES MSEC1 MIXING SCHEME WITH 0.104 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8272796 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0591030 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7876163 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928738 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467671 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.906267 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 173.967 0.000 0.000 173.967 partial forces :FOR003: 3.ATOM 2.994 0.000 0.000 -2.994 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 173.967 partial forces :FCA003: 3.ATOM 0.000 0.000 -2.994 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 173.967000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -2.994000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE929:929. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39278E+00 :EFG001: EFG = 0.96372 *10**21 V / m**2 V20 TOT/SRF= 0.83461 -0.02288 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48186 0.00000 0.00000 -0.48186 0.00000 0.00000 0.00000 -0.48186 0.00000 0.00000 -0.48186 0.00000 0.00000 0.00000 0.96372 0.00000 0.00000 0.96372 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17753E+00 :EFG002: EFG = -4.41643 *10**21 V / m**2 V20 TOT/SRF= -3.82474 -0.01411 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20821 0.00000 0.00000 2.20821 0.00000 0.00000 0.00000 2.20821 0.00000 0.00000 2.20821 0.00000 0.00000 0.00000 -4.41643 0.00000 0.00000 -4.41643 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10523E+00 :EFG003: EFG = -0.04469 *10**21 V / m**2 V20 TOT/SRF= -0.03870 -0.01082 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02235 0.00000 0.00000 0.02235 0.00000 0.00000 0.00000 0.02235 0.00000 0.00000 0.02235 0.00000 0.00000 0.00000 -0.04469 0.00000 0.00000 -0.04469 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51423E+00 :EFG004: EFG = 1.30482 *10**21 V / m**2 V20 TOT/SRF= 1.13001 -0.01521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65241 0.00000 0.00000 -0.65241 0.00000 0.00000 0.00000 -0.65241 0.00000 0.00000 -0.65241 0.00000 0.00000 0.00000 1.30482 0.00000 0.00000 1.30482 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 791.811 0.000 0.000 791.811 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.268 0.000 0.000 -100.268 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4152921E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4152921E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897824E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897824E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312530E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312530E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104763E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104763E-01 :DEN : DENSITY INTEGRALS = -7306.529457 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51797 0.20486 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28672 -0.51797 -0.76875 v5,v5c,v5x -0.51997 0.20486 -0.72483 :VZERY:v0,v0c,v0x -0.71386 0.00000 -0.71386 v5,v5c,v5x -0.71386 0.00000 -0.71386 :VZERX:v0,v0c,v0x 0.14892 0.74861 -0.59969 v5,v5c,v5x 0.14892 0.74861 -0.59969 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3150 E(BOTTOM)= 0.070 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4904866 -3.4904866 -3.4840950 -3.4840950 -3.4810333 :EIG00006: -3.4796204 -2.5415154 -2.5387699 -2.1100532 -2.1098893 :EIG00011: -2.1090883 -2.1090880 -2.1087213 -2.1087213 -2.1086428 :EIG00016: -2.1086428 -2.1072544 -2.1072407 -1.3821392 -1.3257565 :EIG00021: -1.1458886 -1.1458886 -1.1418779 -1.1415774 -1.1415774 :EIG00026: -1.1168023 -0.4272362 -0.3423562 -0.0394959 -0.0394959 :EIG00031: -0.0339272 0.0031174 0.0696892 0.0696892 0.1105348 :EIG00036: 0.1570467 0.1959831 0.1959831 0.2387468 0.2829941 :EIG00041: 0.2829941 0.3506169 0.3764505 0.3990467 0.4226194 :EIG00046: 0.4226194 0.4450620 0.4999316 0.6154227 0.6154227 :EIG00051: 0.6699357 0.6775945 0.7194606 0.7197543 0.7792435 :EIG00056: 0.7975329 0.8166737 0.8668075 0.8668075 0.8747745 :EIG00061: 0.8777957 0.8777957 0.9235371 0.9293504 1.0158560 :EIG00066: 1.0246481 1.0246481 1.1679358 1.2417406 1.2549769 :EIG00071: 1.2549769 1.2788351 1.4460589 1.4484685 1.4513791 :EIG00076: 1.4513791 1.4623870 1.4623870 1.5029054 1.5633405 :EIG00081: 1.6045766 1.6794588 1.7255181 1.7284199 1.7284199 :EIG00086: 1.7944199 1.8117796 1.8117796 1.8269827 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181261 0.227229 2.00000000 :BAN00039: 39 0.206590 0.284560 2.00000000 :BAN00040: 40 0.227830 0.285191 2.00000000 :BAN00041: 41 0.262644 0.317372 2.00000000 :BAN00042: 42 0.284869 0.353203 2.00000000 :BAN00043: 43 0.288753 0.388083 2.00000000 :BAN00044: 44 0.291119 0.399054 2.00000777 :BAN00045: 45 0.347929 0.423104 1.91141164 :BAN00046: 46 0.347929 0.423104 1.87316502 :BAN00047: 47 0.377890 0.509101 0.11847228 :BAN00048: 48 0.378089 0.523449 0.09694329 :BAN00049: 49 0.469622 0.615423 0.00000000 :BAN00050: 50 0.469622 0.615423 0.00000000 :BAN00051: 51 0.658873 0.741100 0.00000000 :BAN00052: 52 0.675926 0.760147 0.00000000 :BAN00053: 53 0.716606 0.785598 0.00000000 Energy to separate low and high energystates: -0.11235 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89936 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49450 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.060550 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3932 6.4420 6.1902 0.0280 2.1279 4.3140 0.0000 1.3102 1.2543 1.1974 2.4283 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4458 0.0731 -0.3787 0.0061 -0.6138 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3030 0.1668 0.3789 0.1999 6.1171 0.3310 0.0219 0.2474 :VZZ001: EFG INSIDE SPHERE 1 = 0.992927 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788665 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1710 1.591410.0137 0.0103 0.5472 1.0442 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0841 -0.3476 0.0107 -0.5230 9.9573 -2.1088 0.0003 -2.3626 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1778 1.5807 0.2039 0.0564 0.3128 0.0101 0.3288 :VZZ002: EFG INSIDE SPHERE 2 = -4.379904 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892903 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5352 5.6114 -1.1426 0.0056 -0.9326 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0964 0.0965 0.0799 0.1782 0.1360 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.028278 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346765 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3415 0.0406 -1.1520 0.0117 -1.2818 0.0048 -1.3079 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1427 5.3196 0.0072 0.0096 0.1441 0.0019 0.1042 :VZZ004: EFG INSIDE SPHERE 4 = 1.324717 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.913944380 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2648908855 = 26.1715635061 sum_i Sigma_oo(i)*n(i)/2= 81.9046865428 *n/2= 81.8865320598 :EORB -0.67936878155 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385023878 Ry :2S 001: 2S -59.310350231 Ry :2PP001: 2P* -51.012466060 Ry :2P 001: 2P -50.095051247 Ry :3S 001: 3S -5.978537625 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 617.787 0.000 0.000 -617.787 :1S 002: 1S -860.212103160 Ry :2S 002: 2S -108.345261439 Ry :2PP002: 2P* -96.701712117 Ry :2P 002: 2P -94.014441210 Ry :3S 002: 3S -13.102674135 Ry :3PP002: 3P* -9.191651013 Ry :3P 002: 3P -8.822614652 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.273 0.000 0.000 97.273 :1S 003: 1S -289.310867717 Ry :2S 003: 2S -29.514910442 Ry :2PP003: 2P* -23.843556116 Ry :2P 003: 2P -23.572520470 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777502960 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.972377 0.000000 14883.116196 14889.088573 :RTO002: 2 39.008180 0.000000 34991.543103 35030.551283 :RTO003: 3 61.134069 0.000000 6037.072132 6098.206201 :RTO004: 4 23.386937 0.000000 439.213042 462.599979 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8221623 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0596163 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878056 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929031 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467648 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8272796 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0591030 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7876163 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928738 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467671 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015284 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001879 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000223 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000043 :DIS : CHARGE DISTANCE ( 0.0015284 for atom 1 spin 1) 0.0004357 :BIG check (qbig,qrms,qtot) 0.509D-03 0.544D-03 0.436D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95691 DISTAN 0.0001869 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0004484 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.523D+01 :INFO : Number of Memory Steps 8 Skipping 446 :INFO : Reduction 0.9318 Expected 0.0066 Next 0.0670 All 0.9299 :INFO : Bounds 0.112D+00 0.200D+00 0.149D+01 0.112D+00 :DIRM : MEMORY 8/8 RESCALE 5.228 RED 0.932 PRED 0.007 NEXT 0.067 :INFO : DMIXM and Projections 0.112D+00 0.670D-01 :DIRP : |BROYD|= 0.292D-02 |PRATT|= 0.403D-03 ANGLE= 18.2 DEGREES :DIRB : |BROYD|= 0.123D-01 |PRATT|= 0.214D-02 ANGLE= 32.1 DEGREES MSEC1 MIXING SCHEME WITH 0.112 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8268722 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0590688 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878401 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928987 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467563 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.906258 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.024 0.000 0.000 174.024 partial forces :FOR003: 3.ATOM 2.995 0.000 0.000 -2.995 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.024 partial forces :FCA003: 3.ATOM 0.000 0.000 -2.995 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.024000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -2.995000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE930:930. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39256E+00 :EFG001: EFG = 0.94892 *10**21 V / m**2 V20 TOT/SRF= 0.82179 -0.02312 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.47446 0.00000 0.00000 -0.47446 0.00000 0.00000 0.00000 -0.47446 0.00000 0.00000 -0.47446 0.00000 0.00000 0.00000 0.94892 0.00000 0.00000 0.94892 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17753E+00 :EFG002: EFG = -4.39262 *10**21 V / m**2 V20 TOT/SRF= -3.80412 -0.01399 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19631 0.00000 0.00000 2.19631 0.00000 0.00000 0.00000 2.19631 0.00000 0.00000 2.19631 0.00000 0.00000 0.00000 -4.39262 0.00000 0.00000 -4.39262 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10531E+00 :EFG003: EFG = -0.04008 *10**21 V / m**2 V20 TOT/SRF= -0.03471 -0.01069 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02004 0.00000 0.00000 0.02004 0.00000 0.00000 0.00000 0.02004 0.00000 0.00000 0.02004 0.00000 0.00000 0.00000 -0.04008 0.00000 0.00000 -0.04008 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51431E+00 :EFG004: EFG = 1.30472 *10**21 V / m**2 V20 TOT/SRF= 1.12992 -0.01524 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65236 0.00000 0.00000 -0.65236 0.00000 0.00000 0.00000 -0.65236 0.00000 0.00000 -0.65236 0.00000 0.00000 0.00000 1.30472 0.00000 0.00000 1.30472 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 792.835 0.000 0.000 792.835 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.371 0.000 0.000 -100.371 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4152967E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4152967E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3891365E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3891365E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312409E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312409E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104955E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104955E-01 :DEN : DENSITY INTEGRALS = -7306.545682 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51812 0.20493 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28684 -0.51812 -0.76872 v5,v5c,v5x -0.51990 0.20493 -0.72483 :VZERY:v0,v0c,v0x -0.71386 0.00000 -0.71386 v5,v5c,v5x -0.71386 0.00000 -0.71386 :VZERX:v0,v0c,v0x 0.14891 0.74858 -0.59967 v5,v5c,v5x 0.14891 0.74858 -0.59967 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3150 E(BOTTOM)= 0.070 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4903474 -3.4903474 -3.4839540 -3.4839540 -3.4808965 :EIG00006: -3.4794831 -2.5414475 -2.5387022 -2.1099878 -2.1098240 :EIG00011: -2.1090233 -2.1090230 -2.1086643 -2.1086643 -2.1085858 :EIG00016: -2.1085858 -2.1071999 -2.1071862 -1.3820557 -1.3256700 :EIG00021: -1.1458157 -1.1458157 -1.1418202 -1.1415045 -1.1415045 :EIG00026: -1.1167421 -0.4272802 -0.3423573 -0.0394126 -0.0394126 :EIG00031: -0.0338519 0.0032057 0.0697739 0.0697739 0.1105229 :EIG00036: 0.1570328 0.1960040 0.1960040 0.2387915 0.2829985 :EIG00041: 0.2829985 0.3506934 0.3765301 0.3991231 0.4226556 :EIG00046: 0.4226556 0.4451784 0.4999555 0.6154919 0.6154919 :EIG00051: 0.6699220 0.6776595 0.7194789 0.7198005 0.7793194 :EIG00056: 0.7975902 0.8167479 0.8668395 0.8668395 0.8748206 :EIG00061: 0.8778438 0.8778438 0.9235758 0.9293432 1.0158779 :EIG00066: 1.0246516 1.0246516 1.1679392 1.2417473 1.2549854 :EIG00071: 1.2549854 1.2788908 1.4460600 1.4484350 1.4513486 :EIG00076: 1.4513486 1.4624261 1.4624261 1.5029359 1.5633157 :EIG00081: 1.6045747 1.6795002 1.7254905 1.7284199 1.7284199 :EIG00086: 1.7944940 1.8117889 1.8117889 1.8269685 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181237 0.227234 2.00000000 :BAN00039: 39 0.206609 0.284607 2.00000000 :BAN00040: 40 0.227849 0.285230 2.00000000 :BAN00041: 41 0.262657 0.317431 2.00000000 :BAN00042: 42 0.284877 0.353280 2.00000000 :BAN00043: 43 0.288814 0.388159 2.00000000 :BAN00044: 44 0.291065 0.399130 2.00000000 :BAN00045: 45 0.348000 0.423139 1.91147215 :BAN00046: 46 0.348000 0.423139 1.87311448 :BAN00047: 47 0.377975 0.509159 0.11840731 :BAN00048: 48 0.378174 0.523496 0.09700606 :BAN00049: 49 0.469721 0.615492 0.00000000 :BAN00050: 50 0.469721 0.615492 0.00000000 :BAN00051: 51 0.658929 0.741133 0.00000000 :BAN00052: 52 0.675990 0.760174 0.00000000 :BAN00053: 53 0.716575 0.785636 0.00000000 Energy to separate low and high energystates: -0.11227 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89941 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49456 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.060000 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3933 6.4421 6.1894 0.0280 2.1280 4.3141 0.0000 1.3101 1.2543 1.1972 2.4279 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4456 0.0731 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3030 0.1668 0.3790 0.1999 6.1163 0.3310 0.0219 0.2475 :VZZ001: EFG INSIDE SPHERE 1 = 0.993970 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788736 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1710 1.591410.0137 0.0103 0.5472 1.0443 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0840 -0.3476 0.0107 -0.5228 9.9573 -2.1087 0.0003 -2.3623 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1778 1.5808 0.2040 0.0564 0.3128 0.0101 0.3289 :VZZ002: EFG INSIDE SPHERE 2 = -4.384028 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892907 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5352 5.6114 -1.1425 0.0056 -0.9327 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0965 0.0965 0.0800 0.1782 0.1361 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.027228 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346749 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3414 0.0406 -1.1520 0.0117 -1.2818 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1427 5.3196 0.0073 0.0096 0.1441 0.0019 0.1043 :VZZ004: EFG INSIDE SPHERE 4 = 1.324532 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.908045387 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2648908855 = 26.1715635061 sum_i Sigma_oo(i)*n(i)/2= 81.9046865428 *n/2= 81.8865320598 :EORB -0.67936878155 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.384776826 Ry :2S 001: 2S -59.310027757 Ry :2PP001: 2P* -51.012149312 Ry :2P 001: 2P -50.094734060 Ry :3S 001: 3S -5.978380380 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.155 0.000 0.000 -618.155 :1S 002: 1S -860.212012766 Ry :2S 002: 2S -108.345192136 Ry :2PP002: 2P* -96.701640049 Ry :2P 002: 2P -94.014369508 Ry :3S 002: 3S -13.102611572 Ry :3PP002: 3P* -9.191588471 Ry :3P 002: 3P -8.822552141 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.404 0.000 0.000 97.404 :1S 003: 1S -289.310842304 Ry :2S 003: 2S -29.514863535 Ry :2PP003: 2P* -23.843511597 Ry :2P 003: 2P -23.572475804 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777400951 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.973491 0.000000 14883.113818 14889.087309 :RTO002: 2 39.007333 0.000000 34991.544152 35030.551485 :RTO003: 3 61.134050 0.000000 6037.072261 6098.206311 :RTO004: 4 23.386892 0.000000 439.213015 462.599907 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8231457 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0590655 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878763 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929067 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467494 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8268722 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0590688 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878401 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928987 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467563 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000767 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000309 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000503 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000118 :DIS : CHARGE DISTANCE ( 0.0000767 for atom 1 spin 1) 0.0000424 :BIG check (qbig,qrms,qtot) 0.256D-04 0.345D-04 0.424D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95651 DISTAN 0.0000216 :CHARG: CLM CHARGE TOTAL 4.31733 DISTAN 0.0000246 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.493D+01 :INFO : Number of Memory Steps 8 Skipping 447 :INFO : Reduction 0.0903 Expected 0.0670 Next 0.9936 All 0.0577 :INFO : Bounds 0.224D+00 0.200D+00 0.101D+00 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 4.934 RED 0.090 PRED 0.067 NEXT 0.994 :INFO : DMIXM and Projections 0.101D+00 0.994D+00 :DIRP : |BROYD|= 0.414D-04 |PRATT|= 0.395D-04 ANGLE= 19.0 DEGREES :DIRB : |BROYD|= 0.112D-03 |PRATT|= 0.111D-03 ANGLE= 13.4 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8268661 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0590683 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878434 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928995 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467557 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.906139 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.680 0.000 0.000 174.680 partial forces :FOR003: 3.ATOM 2.967 0.000 0.000 -2.967 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.680 partial forces :FCA003: 3.ATOM 0.000 0.000 -2.967 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.680000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -2.967000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE931:931. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39256E+00 :EFG001: EFG = 0.94904 *10**21 V / m**2 V20 TOT/SRF= 0.82189 -0.02312 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.47452 0.00000 0.00000 -0.47452 0.00000 0.00000 0.00000 -0.47452 0.00000 0.00000 -0.47452 0.00000 0.00000 0.00000 0.94904 0.00000 0.00000 0.94904 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17754E+00 :EFG002: EFG = -4.39248 *10**21 V / m**2 V20 TOT/SRF= -3.80400 -0.01399 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19624 0.00000 0.00000 2.19624 0.00000 0.00000 0.00000 2.19624 0.00000 0.00000 2.19624 0.00000 0.00000 0.00000 -4.39248 0.00000 0.00000 -4.39248 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10531E+00 :EFG003: EFG = -0.04017 *10**21 V / m**2 V20 TOT/SRF= -0.03479 -0.01069 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02008 0.00000 0.00000 0.02008 0.00000 0.00000 0.00000 0.02008 0.00000 0.00000 0.02008 0.00000 0.00000 0.00000 -0.04017 0.00000 0.00000 -0.04017 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51431E+00 :EFG004: EFG = 1.30472 *10**21 V / m**2 V20 TOT/SRF= 1.12992 -0.01524 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65236 0.00000 0.00000 -0.65236 0.00000 0.00000 0.00000 -0.65236 0.00000 0.00000 -0.65236 0.00000 0.00000 0.00000 1.30472 0.00000 0.00000 1.30472 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 792.800 0.000 0.000 792.800 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.371 0.000 0.000 -100.371 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153141E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153141E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3891441E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3891441E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312426E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312426E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104952E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104952E-01 :DEN : DENSITY INTEGRALS = -7306.545938 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51812 0.20493 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28684 -0.51812 -0.76872 v5,v5c,v5x -0.51990 0.20493 -0.72483 :VZERY:v0,v0c,v0x -0.71386 0.00000 -0.71386 v5,v5c,v5x -0.71386 0.00000 -0.71386 :VZERX:v0,v0c,v0x 0.14891 0.74858 -0.59967 v5,v5c,v5x 0.14891 0.74858 -0.59967 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3150 E(BOTTOM)= 0.070 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4903486 -3.4903486 -3.4839552 -3.4839552 -3.4808951 :EIG00006: -3.4794817 -2.5414460 -2.5387007 -2.1099839 -2.1098200 :EIG00011: -2.1090193 -2.1090191 -2.1086605 -2.1086605 -2.1085820 :EIG00016: -2.1085820 -2.1071962 -2.1071825 -1.3820583 -1.3256730 :EIG00021: -1.1458145 -1.1458145 -1.1418190 -1.1415033 -1.1415033 :EIG00026: -1.1167413 -0.4272784 -0.3423558 -0.0394152 -0.0394152 :EIG00031: -0.0338542 0.0032030 0.0697710 0.0697710 0.1105239 :EIG00036: 0.1570330 0.1960052 0.1960052 0.2387911 0.2829998 :EIG00041: 0.2829998 0.3506945 0.3765308 0.3991221 0.4226565 :EIG00046: 0.4226565 0.4451773 0.4999556 0.6154926 0.6154926 :EIG00051: 0.6699227 0.6776597 0.7194791 0.7198008 0.7793198 :EIG00056: 0.7975906 0.8167485 0.8668402 0.8668402 0.8748211 :EIG00061: 0.8778446 0.8778446 0.9235756 0.9293447 1.0158792 :EIG00066: 1.0246522 1.0246522 1.1679393 1.2417479 1.2549858 :EIG00071: 1.2549858 1.2788909 1.4460610 1.4484366 1.4513494 :EIG00076: 1.4513494 1.4624261 1.4624261 1.5029364 1.5633166 :EIG00081: 1.6045749 1.6795004 1.7254910 1.7284204 1.7284204 :EIG00086: 1.7944928 1.8117894 1.8117894 1.8269693 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181238 0.227235 2.00000000 :BAN00039: 39 0.206610 0.284607 2.00000000 :BAN00040: 40 0.227850 0.285230 2.00000000 :BAN00041: 41 0.262658 0.317431 2.00000000 :BAN00042: 42 0.284877 0.353281 2.00000000 :BAN00043: 43 0.288815 0.388160 2.00000000 :BAN00044: 44 0.291067 0.399129 2.00000000 :BAN00045: 45 0.348001 0.423140 1.91147013 :BAN00046: 46 0.348001 0.423140 1.87311522 :BAN00047: 47 0.377976 0.509159 0.11840738 :BAN00048: 48 0.378175 0.523496 0.09700727 :BAN00049: 49 0.469721 0.615493 0.00000000 :BAN00050: 50 0.469721 0.615493 0.00000000 :BAN00051: 51 0.658929 0.741134 0.00000000 :BAN00052: 52 0.675990 0.760175 0.00000000 :BAN00053: 53 0.716576 0.785636 0.00000000 Energy to separate low and high energystates: -0.11227 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89941 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49483 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059398 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3933 6.4423 6.1887 0.0280 2.1281 4.3142 0.0000 1.3107 1.2549 1.1963 2.4268 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4456 0.0731 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3030 0.1666 0.3792 0.2000 6.1156 0.3310 0.0219 0.2474 :VZZ001: EFG INSIDE SPHERE 1 = 0.964949 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788660 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591410.0137 0.0103 0.5473 1.0441 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0840 -0.3476 0.0107 -0.5228 9.9573 -2.1087 0.0003 -2.3623 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1777 1.5807 0.2039 0.0565 0.3129 0.0101 0.3289 :VZZ002: EFG INSIDE SPHERE 2 = -4.417523 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892988 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1839 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0359 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5352 5.6114 -1.1425 0.0056 -0.9327 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0964 0.0965 0.0800 0.1783 0.1363 0.0089 0.0652 :VZZ003: EFG INSIDE SPHERE 3 = -0.026075 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346770 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3414 0.0406 -1.1520 0.0117 -1.2818 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1430 5.3196 0.0073 0.0096 0.1445 0.0019 0.1045 :VZZ004: EFG INSIDE SPHERE 4 = 1.325903 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.908824299 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2388531768 = 26.1682429766 sum_i Sigma_oo(i)*n(i)/2= 81.8838249117 *n/2= 81.8720982114 :EORB -0.681074517698 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.384778872 Ry :2S 001: 2S -59.310031149 Ry :2PP001: 2P* -51.012152625 Ry :2P 001: 2P -50.094737379 Ry :3S 001: 3S -5.978380845 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.127 0.000 0.000 -618.127 :1S 002: 1S -860.212009288 Ry :2S 002: 2S -108.345188120 Ry :2PP002: 2P* -96.701636122 Ry :2P 002: 2P -94.014365570 Ry :3S 002: 3S -13.102607556 Ry :3PP002: 3P* -9.191584490 Ry :3P 002: 3P -8.822548178 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.397 0.000 0.000 97.397 :1S 003: 1S -289.310833672 Ry :2S 003: 2S -29.514858160 Ry :2PP003: 2P* -23.843505857 Ry :2P 003: 2P -23.572470086 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777405778 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.973182 0.000000 14883.113787 14889.086968 :RTO002: 2 39.004389 0.000000 34991.543981 35030.548370 :RTO003: 3 61.134000 0.000000 6037.072238 6098.206238 :RTO004: 4 23.386910 0.000000 439.213019 462.599928 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8242969 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0584637 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878003 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929877 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467705 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8268661 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0590683 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878434 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928995 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467557 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008036 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000585 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000737 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000116 :DIS : CHARGE DISTANCE ( 0.0008036 for atom 1 spin 1) 0.0002368 :BIG check (qbig,qrms,qtot) 0.268D-03 0.286D-03 0.237D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95653 DISTAN 0.0000889 :CHARG: CLM CHARGE TOTAL 4.31733 DISTAN 0.0002291 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.495D+01 :INFO : Number of Memory Steps 8 Skipping 448 :INFO : Reduction 7.2052 Expected 0.9936 Next 0.1094 All 8.8288 :INFO : Bounds 0.503D-01 0.200D+00 0.914D+00 0.503D-01 :DIRM : MEMORY 8/8 RESCALE 4.951 RED 7.205 PRED 0.994 NEXT 0.109 :INFO : DMIXM and Projections 0.503D-01 0.109D+00 :DIRP : |BROYD|= 0.667D-04 |PRATT|= 0.816D-04 ANGLE= 124.1 DEGREES :DIRB : |BROYD|= 0.285D-03 |PRATT|= 0.490D-03 ANGLE= 131.4 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8268584 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0590689 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878468 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928994 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467557 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.908697 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.673 0.000 0.000 174.673 partial forces :FOR003: 3.ATOM 2.974 0.000 0.000 -2.974 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.673 partial forces :FCA003: 3.ATOM 0.000 0.000 -2.974 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.673000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -2.974000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE932:932. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39256E+00 :EFG001: EFG = 0.94873 *10**21 V / m**2 V20 TOT/SRF= 0.82162 -0.02312 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.47436 0.00000 0.00000 -0.47436 0.00000 0.00000 0.00000 -0.47436 0.00000 0.00000 -0.47436 0.00000 0.00000 0.00000 0.94873 0.00000 0.00000 0.94873 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17753E+00 :EFG002: EFG = -4.39197 *10**21 V / m**2 V20 TOT/SRF= -3.80356 -0.01398 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19599 0.00000 0.00000 2.19599 0.00000 0.00000 0.00000 2.19599 0.00000 0.00000 2.19599 0.00000 0.00000 0.00000 -4.39197 0.00000 0.00000 -4.39197 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10531E+00 :EFG003: EFG = -0.04001 *10**21 V / m**2 V20 TOT/SRF= -0.03465 -0.01069 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02001 0.00000 0.00000 0.02001 0.00000 0.00000 0.00000 0.02001 0.00000 0.00000 0.02001 0.00000 0.00000 0.00000 -0.04001 0.00000 0.00000 -0.04001 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51431E+00 :EFG004: EFG = 1.30472 *10**21 V / m**2 V20 TOT/SRF= 1.12992 -0.01524 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65236 0.00000 0.00000 -0.65236 0.00000 0.00000 0.00000 -0.65236 0.00000 0.00000 -0.65236 0.00000 0.00000 0.00000 1.30472 0.00000 0.00000 1.30472 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 792.819 0.000 0.000 792.819 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.369 0.000 0.000 -100.369 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153027E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153027E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3891252E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3891252E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312414E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312414E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104958E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104958E-01 :DEN : DENSITY INTEGRALS = -7306.546271 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51812 0.20493 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28684 -0.51812 -0.76872 v5,v5c,v5x -0.51990 0.20493 -0.72483 :VZERY:v0,v0c,v0x -0.71386 0.00000 -0.71386 v5,v5c,v5x -0.71386 0.00000 -0.71386 :VZERX:v0,v0c,v0x 0.14891 0.74858 -0.59967 v5,v5c,v5x 0.14891 0.74858 -0.59967 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3150 E(BOTTOM)= 0.070 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4903425 -3.4903425 -3.4839491 -3.4839491 -3.4808908 :EIG00006: -3.4794774 -2.5414460 -2.5387007 -2.1099841 -2.1098202 :EIG00011: -2.1090195 -2.1090192 -2.1086608 -2.1086608 -2.1085823 :EIG00016: -2.1085823 -2.1071965 -2.1071828 -1.3820558 -1.3256703 :EIG00021: -1.1458142 -1.1458142 -1.1418190 -1.1415030 -1.1415030 :EIG00026: -1.1167411 -0.4272797 -0.3423562 -0.0394128 -0.0394128 :EIG00031: -0.0338519 0.0032056 0.0697737 0.0697737 0.1105238 :EIG00036: 0.1570337 0.1960063 0.1960063 0.2387943 0.2830003 :EIG00041: 0.2830003 0.3506972 0.3765334 0.3991265 0.4226583 :EIG00046: 0.4226583 0.4451827 0.4999563 0.6154946 0.6154946 :EIG00051: 0.6699222 0.6776609 0.7194803 0.7198014 0.7793206 :EIG00056: 0.7975912 0.8167492 0.8668403 0.8668403 0.8748216 :EIG00061: 0.8778448 0.8778448 0.9235763 0.9293443 1.0158790 :EIG00066: 1.0246522 1.0246522 1.1679395 1.2417480 1.2549858 :EIG00071: 1.2549858 1.2788916 1.4460612 1.4484354 1.4513487 :EIG00076: 1.4513487 1.4624269 1.4624269 1.5029368 1.5633159 :EIG00081: 1.6045747 1.6795012 1.7254903 1.7284202 1.7284202 :EIG00086: 1.7944944 1.8117895 1.8117895 1.8269688 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181238 0.227235 2.00000000 :BAN00039: 39 0.206611 0.284609 2.00000000 :BAN00040: 40 0.227852 0.285232 2.00000000 :BAN00041: 41 0.262659 0.317434 2.00000000 :BAN00042: 42 0.284879 0.353284 2.00000000 :BAN00043: 43 0.288817 0.388162 2.00000000 :BAN00044: 44 0.291065 0.399134 2.00000000 :BAN00045: 45 0.348004 0.423142 1.91147280 :BAN00046: 46 0.348004 0.423142 1.87311204 :BAN00047: 47 0.377979 0.509161 0.11840622 :BAN00048: 48 0.378178 0.523498 0.09700894 :BAN00049: 49 0.469725 0.615495 0.00000000 :BAN00050: 50 0.469725 0.615495 0.00000000 :BAN00051: 51 0.658930 0.741135 0.00000000 :BAN00052: 52 0.675991 0.760175 0.00000000 :BAN00053: 53 0.716575 0.785637 0.00000000 Energy to separate low and high energystates: -0.11227 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89942 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49483 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059371 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3933 6.4423 6.1887 0.0280 2.1281 4.3142 0.0000 1.3107 1.2549 1.1963 2.4268 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4456 0.0731 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3030 0.1666 0.3792 0.2000 6.1155 0.3310 0.0219 0.2474 :VZZ001: EFG INSIDE SPHERE 1 = 0.964507 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788666 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591410.0138 0.0103 0.5473 1.0441 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0840 -0.3476 0.0107 -0.5228 9.9573 -2.1087 0.0003 -2.3623 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1777 1.5807 0.2039 0.0565 0.3129 0.0101 0.3289 :VZZ002: EFG INSIDE SPHERE 2 = -4.417677 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892990 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1839 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0359 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5352 5.6114 -1.1425 0.0056 -0.9327 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0965 0.0965 0.0800 0.1783 0.1363 0.0089 0.0652 :VZZ003: EFG INSIDE SPHERE 3 = -0.026037 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346769 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3414 0.0406 -1.1520 0.0117 -1.2818 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1430 5.3196 0.0073 0.0096 0.1445 0.0019 0.1045 :VZZ004: EFG INSIDE SPHERE 4 = 1.325894 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.908685011 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2388531768 = 26.1682429766 sum_i Sigma_oo(i)*n(i)/2= 81.8838249117 *n/2= 81.8720982114 :EORB -0.681074517698 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.384769453 Ry :2S 001: 2S -59.310019319 Ry :2PP001: 2P* -51.012140958 Ry :2P 001: 2P -50.094725700 Ry :3S 001: 3S -5.978374830 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.137 0.000 0.000 -618.137 :1S 002: 1S -860.212008647 Ry :2S 002: 2S -108.345188252 Ry :2PP002: 2P* -96.701636143 Ry :2P 002: 2P -94.014365606 Ry :3S 002: 3S -13.102607830 Ry :3PP002: 3P* -9.191584746 Ry :3P 002: 3P -8.822548425 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.401 0.000 0.000 97.401 :1S 003: 1S -289.310838470 Ry :2S 003: 2S -29.514860745 Ry :2PP003: 2P* -23.843508690 Ry :2P 003: 2P -23.572472904 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777401773 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.973206 0.000000 14883.113732 14889.086938 :RTO002: 2 39.004389 0.000000 34991.544097 35030.548486 :RTO003: 3 61.134018 0.000000 6037.072252 6098.206270 :RTO004: 4 23.386905 0.000000 439.213016 462.599922 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8243365 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0584366 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878069 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929897 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467693 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8268584 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0590689 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878468 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928994 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467557 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008522 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000586 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000772 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000115 :DIS : CHARGE DISTANCE ( 0.0008522 for atom 1 spin 1) 0.0002498 :BIG check (qbig,qrms,qtot) 0.284D-03 0.303D-03 0.250D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95651 DISTAN 0.0000914 :CHARG: CLM CHARGE TOTAL 4.31733 DISTAN 0.0002420 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.497D+01 :INFO : Number of Memory Steps 8 Skipping 449 :INFO : Reduction 1.0429 Expected 0.1094 Next 0.0597 All 1.0559 :INFO : Bounds 0.477D-01 0.200D+00 0.167D+01 0.477D-01 :DIRM : MEMORY 8/8 RESCALE 4.975 RED 1.043 PRED 0.109 NEXT 0.060 :INFO : DMIXM and Projections 0.477D-01 0.597D-01 :DIRP : |BROYD|= 0.149D-03 |PRATT|= 0.799D-04 ANGLE= 76.2 DEGREES :DIRB : |BROYD|= 0.428D-03 |PRATT|= 0.490D-03 ANGLE= 49.2 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8268537 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0590627 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878531 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929026 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467548 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.908691 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.682 0.000 0.000 174.682 partial forces :FOR003: 3.ATOM 2.968 0.000 0.000 -2.968 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.682 partial forces :FCA003: 3.ATOM 0.000 0.000 -2.968 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.682000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -2.968000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE933:933. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39256E+00 :EFG001: EFG = 0.94872 *10**21 V / m**2 V20 TOT/SRF= 0.82162 -0.02312 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.47436 0.00000 0.00000 -0.47436 0.00000 0.00000 0.00000 -0.47436 0.00000 0.00000 -0.47436 0.00000 0.00000 0.00000 0.94872 0.00000 0.00000 0.94872 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17754E+00 :EFG002: EFG = -4.39221 *10**21 V / m**2 V20 TOT/SRF= -3.80377 -0.01398 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19611 0.00000 0.00000 2.19611 0.00000 0.00000 0.00000 2.19611 0.00000 0.00000 2.19611 0.00000 0.00000 0.00000 -4.39221 0.00000 0.00000 -4.39221 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10531E+00 :EFG003: EFG = -0.04037 *10**21 V / m**2 V20 TOT/SRF= -0.03496 -0.01069 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02018 0.00000 0.00000 0.02018 0.00000 0.00000 0.00000 0.02018 0.00000 0.00000 0.02018 0.00000 0.00000 0.00000 -0.04037 0.00000 0.00000 -0.04037 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51431E+00 :EFG004: EFG = 1.30478 *10**21 V / m**2 V20 TOT/SRF= 1.12997 -0.01524 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65239 0.00000 0.00000 -0.65239 0.00000 0.00000 0.00000 -0.65239 0.00000 0.00000 -0.65239 0.00000 0.00000 0.00000 1.30478 0.00000 0.00000 1.30478 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 792.840 0.000 0.000 792.840 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.393 0.000 0.000 -100.393 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153672E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153672E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3891568E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3891568E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312471E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312471E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104948E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104948E-01 :DEN : DENSITY INTEGRALS = -7306.546301 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51812 0.20493 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28684 -0.51812 -0.76872 v5,v5c,v5x -0.51990 0.20493 -0.72483 :VZERY:v0,v0c,v0x -0.71386 0.00000 -0.71386 v5,v5c,v5x -0.71386 0.00000 -0.71386 :VZERX:v0,v0c,v0x 0.14891 0.74858 -0.59967 v5,v5c,v5x 0.14891 0.74858 -0.59967 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3150 E(BOTTOM)= 0.070 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4903597 -3.4903597 -3.4839664 -3.4839664 -3.4808980 :EIG00006: -3.4794847 -2.5414379 -2.5386925 -2.1099765 -2.1098126 :EIG00011: -2.1090119 -2.1090116 -2.1086535 -2.1086535 -2.1085750 :EIG00016: -2.1085750 -2.1071893 -2.1071755 -1.3820595 -1.3256751 :EIG00021: -1.1458068 -1.1458068 -1.1418121 -1.1414955 -1.1414955 :EIG00026: -1.1167351 -0.4272778 -0.3423545 -0.0394167 -0.0394167 :EIG00031: -0.0338556 0.0032014 0.0697691 0.0697691 0.1105233 :EIG00036: 0.1570280 0.1960025 0.1960025 0.2387821 0.2829981 :EIG00041: 0.2829981 0.3506916 0.3765288 0.3991110 0.4226531 :EIG00046: 0.4226531 0.4451660 0.4999552 0.6154917 0.6154917 :EIG00051: 0.6699235 0.6776618 0.7194757 0.7198031 0.7793250 :EIG00056: 0.7975945 0.8167542 0.8668440 0.8668440 0.8748243 :EIG00061: 0.8778493 0.8778493 0.9235768 0.9293459 1.0158830 :EIG00066: 1.0246528 1.0246528 1.1679387 1.2417481 1.2549867 :EIG00071: 1.2549867 1.2788942 1.4460601 1.4484381 1.4513490 :EIG00076: 1.4513490 1.4624270 1.4624270 1.5029382 1.5633169 :EIG00081: 1.6045758 1.6795019 1.7254906 1.7284214 1.7284214 :EIG00086: 1.7944941 1.8117901 1.8117901 1.8269700 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181237 0.227234 2.00000000 :BAN00039: 39 0.206607 0.284604 2.00000000 :BAN00040: 40 0.227846 0.285229 2.00000000 :BAN00041: 41 0.262655 0.317423 2.00000000 :BAN00042: 42 0.284872 0.353278 2.00000000 :BAN00043: 43 0.288810 0.388158 2.00000000 :BAN00044: 44 0.291066 0.399118 2.00000000 :BAN00045: 45 0.347996 0.423137 1.91146382 :BAN00046: 46 0.347996 0.423137 1.87312353 :BAN00047: 47 0.377970 0.509156 0.11840516 :BAN00048: 48 0.378169 0.523493 0.09700749 :BAN00049: 49 0.469714 0.615492 0.00000000 :BAN00050: 50 0.469714 0.615492 0.00000000 :BAN00051: 51 0.658932 0.741135 0.00000000 :BAN00052: 52 0.675992 0.760177 0.00000000 :BAN00053: 53 0.716577 0.785638 0.00000000 Energy to separate low and high energystates: -0.11228 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89941 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49482 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059453 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3933 6.4423 6.1887 0.0280 2.1281 4.3142 0.0000 1.3107 1.2549 1.1963 2.4268 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4457 0.0731 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3030 0.1666 0.3792 0.2000 6.1156 0.3310 0.0219 0.2474 :VZZ001: EFG INSIDE SPHERE 1 = 0.967289 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788640 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591410.0137 0.0103 0.5473 1.0441 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0840 -0.3476 0.0107 -0.5228 9.9573 -2.1087 0.0003 -2.3623 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1777 1.5807 0.2039 0.0565 0.3129 0.0101 0.3289 :VZZ002: EFG INSIDE SPHERE 2 = -4.417340 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892979 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1839 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0359 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1425 0.0056 -0.9327 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0964 0.0965 0.0800 0.1783 0.1363 0.0089 0.0652 :VZZ003: EFG INSIDE SPHERE 3 = -0.026122 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346774 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3414 0.0406 -1.1520 0.0117 -1.2818 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1430 5.3196 0.0073 0.0096 0.1445 0.0019 0.1045 :VZZ004: EFG INSIDE SPHERE 4 = 1.325917 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.908776415 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2388531768 = 26.1682429766 sum_i Sigma_oo(i)*n(i)/2= 81.8838249117 *n/2= 81.8720982114 :EORB -0.681074517698 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.384792026 Ry :2S 001: 2S -59.310047259 Ry :2PP001: 2P* -51.012168577 Ry :2P 001: 2P -50.094753344 Ry :3S 001: 3S -5.978389653 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.128 0.000 0.000 -618.128 :1S 002: 1S -860.212003321 Ry :2S 002: 2S -108.345180769 Ry :2PP002: 2P* -96.701629004 Ry :2P 002: 2P -94.014358422 Ry :3S 002: 3S -13.102599944 Ry :3PP002: 3P* -9.191576961 Ry :3P 002: 3P -8.822540689 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.388 0.000 0.000 97.388 :1S 003: 1S -289.310807068 Ry :2S 003: 2S -29.514839771 Ry :2PP003: 2P* -23.843486541 Ry :2P 003: 2P -23.572450828 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777411802 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.973194 0.000000 14883.113780 14889.086974 :RTO002: 2 39.004307 0.000000 34991.543563 35030.547870 :RTO003: 3 61.133910 0.000000 6037.072189 6098.206099 :RTO004: 4 23.386923 0.000000 439.213026 462.599949 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8242350 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0585192 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877806 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929791 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467742 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8268537 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0590627 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878531 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929026 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467548 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007544 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000764 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000597 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000150 :DIS : CHARGE DISTANCE ( 0.0007544 for atom 1 spin 1) 0.0002264 :BIG check (qbig,qrms,qtot) 0.251D-03 0.269D-03 0.226D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95658 DISTAN 0.0000900 :CHARG: CLM CHARGE TOTAL 4.31733 DISTAN 0.0002156 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.498D+01 :INFO : Number of Memory Steps 8 Skipping 450 :INFO : Reduction 0.9386 Expected 0.0597 Next 0.0550 All 0.8932 :INFO : Bounds 0.534D-01 0.200D+00 0.182D+01 0.534D-01 :DIRM : MEMORY 8/8 RESCALE 4.975 RED 0.939 PRED 0.060 NEXT 0.055 :INFO : DMIXM and Projections 0.534D-01 0.550D-01 :DIRP : |BROYD|= 0.486D-04 |PRATT|= 0.880D-04 ANGLE= 58.5 DEGREES :DIRB : |BROYD|= 0.140D-03 |PRATT|= 0.490D-03 ANGLE= 49.7 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8268532 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0590634 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878515 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929033 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467552 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.908709 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.712 0.000 0.000 174.712 partial forces :FOR003: 3.ATOM 3.005 0.000 0.000 -3.005 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.712 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.005 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.712000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.005000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE934:934. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39256E+00 :EFG001: EFG = 0.94872 *10**21 V / m**2 V20 TOT/SRF= 0.82162 -0.02312 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.47436 0.00000 0.00000 -0.47436 0.00000 0.00000 0.00000 -0.47436 0.00000 0.00000 -0.47436 0.00000 0.00000 0.00000 0.94872 0.00000 0.00000 0.94872 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17753E+00 :EFG002: EFG = -4.39266 *10**21 V / m**2 V20 TOT/SRF= -3.80415 -0.01398 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19633 0.00000 0.00000 2.19633 0.00000 0.00000 0.00000 2.19633 0.00000 0.00000 2.19633 0.00000 0.00000 0.00000 -4.39266 0.00000 0.00000 -4.39266 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10531E+00 :EFG003: EFG = -0.04047 *10**21 V / m**2 V20 TOT/SRF= -0.03505 -0.01069 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02024 0.00000 0.00000 0.02024 0.00000 0.00000 0.00000 0.02024 0.00000 0.00000 0.02024 0.00000 0.00000 0.00000 -0.04047 0.00000 0.00000 -0.04047 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51431E+00 :EFG004: EFG = 1.30482 *10**21 V / m**2 V20 TOT/SRF= 1.13001 -0.01524 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65241 0.00000 0.00000 -0.65241 0.00000 0.00000 0.00000 -0.65241 0.00000 0.00000 -0.65241 0.00000 0.00000 0.00000 1.30482 0.00000 0.00000 1.30482 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 792.859 0.000 0.000 792.859 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.400 0.000 0.000 -100.400 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153800E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153800E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3891642E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3891642E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312488E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312488E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104946E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104946E-01 :DEN : DENSITY INTEGRALS = -7306.546291 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51812 0.20493 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28684 -0.51812 -0.76872 v5,v5c,v5x -0.51990 0.20493 -0.72483 :VZERY:v0,v0c,v0x -0.71386 0.00000 -0.71386 v5,v5c,v5x -0.71386 0.00000 -0.71386 :VZERX:v0,v0c,v0x 0.14891 0.74858 -0.59967 v5,v5c,v5x 0.14891 0.74858 -0.59967 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3150 E(BOTTOM)= 0.070 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4903616 -3.4903616 -3.4839683 -3.4839683 -3.4808975 :EIG00006: -3.4794841 -2.5414361 -2.5386907 -2.1099774 -2.1098135 :EIG00011: -2.1090128 -2.1090125 -2.1086543 -2.1086543 -2.1085758 :EIG00016: -2.1085758 -2.1071901 -2.1071764 -1.3820597 -1.3256755 :EIG00021: -1.1458051 -1.1458051 -1.1418105 -1.1414938 -1.1414938 :EIG00026: -1.1167337 -0.4272779 -0.3423549 -0.0394170 -0.0394170 :EIG00031: -0.0338560 0.0032010 0.0697688 0.0697688 0.1105235 :EIG00036: 0.1570276 0.1960025 0.1960025 0.2387810 0.2829979 :EIG00041: 0.2829979 0.3506919 0.3765289 0.3991093 0.4226530 :EIG00046: 0.4226530 0.4451642 0.4999549 0.6154912 0.6154912 :EIG00051: 0.6699236 0.6776621 0.7194752 0.7198033 0.7793260 :EIG00056: 0.7975952 0.8167553 0.8668449 0.8668449 0.8748247 :EIG00061: 0.8778502 0.8778502 0.9235770 0.9293468 1.0158839 :EIG00066: 1.0246530 1.0246530 1.1679387 1.2417480 1.2549869 :EIG00071: 1.2549869 1.2788949 1.4460598 1.4484383 1.4513494 :EIG00076: 1.4513494 1.4624270 1.4624270 1.5029385 1.5633173 :EIG00081: 1.6045762 1.6795019 1.7254907 1.7284216 1.7284216 :EIG00086: 1.7944942 1.8117902 1.8117902 1.8269702 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181237 0.227234 2.00000000 :BAN00039: 39 0.206607 0.284604 2.00000000 :BAN00040: 40 0.227846 0.285229 2.00000000 :BAN00041: 41 0.262654 0.317422 2.00000000 :BAN00042: 42 0.284871 0.353278 2.00000000 :BAN00043: 43 0.288810 0.388158 2.00000000 :BAN00044: 44 0.291066 0.399117 2.00000000 :BAN00045: 45 0.347996 0.423137 1.91146200 :BAN00046: 46 0.347996 0.423137 1.87312439 :BAN00047: 47 0.377970 0.509156 0.11840527 :BAN00048: 48 0.378169 0.523493 0.09700833 :BAN00049: 49 0.469714 0.615491 0.00000000 :BAN00050: 50 0.469714 0.615491 0.00000000 :BAN00051: 51 0.658932 0.741135 0.00000000 :BAN00052: 52 0.675992 0.760178 0.00000000 :BAN00053: 53 0.716577 0.785639 0.00000000 Energy to separate low and high energystates: -0.11228 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89941 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49482 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059456 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3933 6.4423 6.1887 0.0280 2.1281 4.3142 0.0000 1.3107 1.2550 1.1963 2.4268 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4457 0.0731 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3030 0.1666 0.3792 0.2000 6.1156 0.3310 0.0219 0.2474 :VZZ001: EFG INSIDE SPHERE 1 = 0.967994 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788641 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591410.0137 0.0103 0.5473 1.0441 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0840 -0.3476 0.0107 -0.5228 9.9573 -2.1087 0.0003 -2.3623 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1777 1.5807 0.2039 0.0565 0.3129 0.0101 0.3289 :VZZ002: EFG INSIDE SPHERE 2 = -4.417320 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892978 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1839 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0359 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1425 0.0056 -0.9327 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0964 0.0965 0.0800 0.1783 0.1363 0.0089 0.0652 :VZZ003: EFG INSIDE SPHERE 3 = -0.026150 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346775 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3414 0.0406 -1.1520 0.0117 -1.2818 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1430 5.3196 0.0073 0.0096 0.1445 0.0019 0.1045 :VZZ004: EFG INSIDE SPHERE 4 = 1.325921 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.908791519 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2388531768 = 26.1682429766 sum_i Sigma_oo(i)*n(i)/2= 81.8838249117 *n/2= 81.8720982114 :EORB -0.681074517698 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.384792425 Ry :2S 001: 2S -59.310050140 Ry :2PP001: 2P* -51.012171217 Ry :2P 001: 2P -50.094756005 Ry :3S 001: 3S -5.978390859 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.138 0.000 0.000 -618.138 :1S 002: 1S -860.212006186 Ry :2S 002: 2S -108.345182637 Ry :2PP002: 2P* -96.701631036 Ry :2P 002: 2P -94.014360433 Ry :3S 002: 3S -13.102600801 Ry :3PP002: 3P* -9.191577831 Ry :3P 002: 3P -8.822541552 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.384 0.000 0.000 97.384 :1S 003: 1S -289.310799614 Ry :2S 003: 2S -29.514834807 Ry :2PP003: 2P* -23.843481296 Ry :2P 003: 2P -23.572445601 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777412319 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.973182 0.000000 14883.113770 14889.086953 :RTO002: 2 39.004326 0.000000 34991.543445 35030.547771 :RTO003: 3 61.133886 0.000000 6037.072180 6098.206066 :RTO004: 4 23.386923 0.000000 439.213027 462.599951 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8242287 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0585220 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877819 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929777 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467747 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8268532 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0590634 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878515 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929033 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467552 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007445 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000740 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000571 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000151 :DIS : CHARGE DISTANCE ( 0.0007445 for atom 1 spin 1) 0.0002227 :BIG check (qbig,qrms,qtot) 0.248D-03 0.265D-03 0.223D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95659 DISTAN 0.0000883 :CHARG: CLM CHARGE TOTAL 4.31734 DISTAN 0.0002118 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.497D+01 :INFO : Number of Memory Steps 8 Skipping 451 :INFO : Reduction 0.9819 Expected 0.0550 Next 0.0244 All 0.9824 :INFO : Bounds 0.543D-01 0.200D+00 0.409D+01 0.543D-01 :DIRM : MEMORY 8/8 RESCALE 4.974 RED 0.982 PRED 0.055 NEXT 0.024 :INFO : DMIXM and Projections 0.543D-01 0.244D-01 :DIRP : |BROYD|= 0.155D-03 |PRATT|= 0.879D-04 ANGLE= 52.4 DEGREES :DIRB : |BROYD|= 0.457D-03 |PRATT|= 0.490D-03 ANGLE= 48.4 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8268561 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0590659 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878438 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929050 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467573 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.908710 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.721 0.000 0.000 174.721 partial forces :FOR003: 3.ATOM 3.016 0.000 0.000 -3.016 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.721 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.016 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.721000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.016000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE935:935. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39257E+00 :EFG001: EFG = 0.94883 *10**21 V / m**2 V20 TOT/SRF= 0.82171 -0.02311 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.47441 0.00000 0.00000 -0.47441 0.00000 0.00000 0.00000 -0.47441 0.00000 0.00000 -0.47441 0.00000 0.00000 0.00000 0.94883 0.00000 0.00000 0.94883 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17753E+00 :EFG002: EFG = -4.39444 *10**21 V / m**2 V20 TOT/SRF= -3.80570 -0.01398 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19722 0.00000 0.00000 2.19722 0.00000 0.00000 0.00000 2.19722 0.00000 0.00000 2.19722 0.00000 0.00000 0.00000 -4.39444 0.00000 0.00000 -4.39444 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10531E+00 :EFG003: EFG = -0.04079 *10**21 V / m**2 V20 TOT/SRF= -0.03533 -0.01069 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02040 0.00000 0.00000 0.02040 0.00000 0.00000 0.00000 0.02040 0.00000 0.00000 0.02040 0.00000 0.00000 0.00000 -0.04079 0.00000 0.00000 -0.04079 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51431E+00 :EFG004: EFG = 1.30498 *10**21 V / m**2 V20 TOT/SRF= 1.13015 -0.01524 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65249 0.00000 0.00000 -0.65249 0.00000 0.00000 0.00000 -0.65249 0.00000 0.00000 -0.65249 0.00000 0.00000 0.00000 1.30498 0.00000 0.00000 1.30498 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 792.949 0.000 0.000 792.949 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.422 0.000 0.000 -100.422 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154109E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154109E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3891849E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3891849E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312535E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312535E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104944E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104944E-01 :DEN : DENSITY INTEGRALS = -7306.546087 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51812 0.20493 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28684 -0.51812 -0.76872 v5,v5c,v5x -0.51990 0.20493 -0.72483 :VZERY:v0,v0c,v0x -0.71386 0.00000 -0.71386 v5,v5c,v5x -0.71386 0.00000 -0.71386 :VZERX:v0,v0c,v0x 0.14891 0.74858 -0.59967 v5,v5c,v5x 0.14891 0.74858 -0.59967 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3150 E(BOTTOM)= 0.070 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4903671 -3.4903671 -3.4839738 -3.4839738 -3.4808966 :EIG00006: -3.4794833 -2.5414309 -2.5386855 -2.1099830 -2.1098191 :EIG00011: -2.1090183 -2.1090180 -2.1086595 -2.1086595 -2.1085810 :EIG00016: -2.1085810 -2.1071952 -2.1071815 -1.3820588 -1.3256748 :EIG00021: -1.1458002 -1.1458002 -1.1418064 -1.1414888 -1.1414888 :EIG00026: -1.1167297 -0.4272790 -0.3423572 -0.0394163 -0.0394163 :EIG00031: -0.0338556 0.0032015 0.0697695 0.0697695 0.1105237 :EIG00036: 0.1570264 0.1960015 0.1960015 0.2387776 0.2829966 :EIG00041: 0.2829966 0.3506921 0.3765285 0.3991046 0.4226523 :EIG00046: 0.4226523 0.4451586 0.4999542 0.6154891 0.6154891 :EIG00051: 0.6699235 0.6776629 0.7194732 0.7198038 0.7793289 :EIG00056: 0.7975971 0.8167584 0.8668475 0.8668475 0.8748259 :EIG00061: 0.8778527 0.8778527 0.9235779 0.9293490 1.0158863 :EIG00066: 1.0246533 1.0246533 1.1679389 1.2417471 1.2549874 :EIG00071: 1.2549874 1.2788972 1.4460584 1.4484382 1.4513506 :EIG00076: 1.4513506 1.4624271 1.4624271 1.5029391 1.5633181 :EIG00081: 1.6045774 1.6795018 1.7254907 1.7284221 1.7284221 :EIG00086: 1.7944949 1.8117901 1.8117901 1.8269706 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181236 0.227232 2.00000000 :BAN00039: 39 0.206606 0.284603 2.00000000 :BAN00040: 40 0.227844 0.285227 2.00000000 :BAN00041: 41 0.262652 0.317420 2.00000000 :BAN00042: 42 0.284871 0.353278 2.00000000 :BAN00043: 43 0.288809 0.388158 2.00000000 :BAN00044: 44 0.291066 0.399112 2.00000000 :BAN00045: 45 0.347995 0.423136 1.91145721 :BAN00046: 46 0.347995 0.423136 1.87312672 :BAN00047: 47 0.377968 0.509154 0.11840590 :BAN00048: 48 0.378167 0.523491 0.09701017 :BAN00049: 49 0.469711 0.615489 0.00000000 :BAN00050: 50 0.469711 0.615489 0.00000000 :BAN00051: 51 0.658933 0.741136 0.00000000 :BAN00052: 52 0.675993 0.760179 0.00000000 :BAN00053: 53 0.716577 0.785640 0.00000000 Energy to separate low and high energystates: -0.11228 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89941 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49482 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059463 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3933 6.4423 6.1888 0.0280 2.1281 4.3142 0.0000 1.3107 1.2550 1.1963 2.4268 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4457 0.0731 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3030 0.1666 0.3792 0.2000 6.1156 0.3310 0.0219 0.2474 :VZZ001: EFG INSIDE SPHERE 1 = 0.969836 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788649 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591410.0137 0.0103 0.5473 1.0441 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0840 -0.3476 0.0107 -0.5228 9.9573 -2.1087 0.0003 -2.3623 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1777 1.5807 0.2039 0.0565 0.3129 0.0101 0.3289 :VZZ002: EFG INSIDE SPHERE 2 = -4.417208 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892974 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1839 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0359 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1425 0.0056 -0.9327 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0964 0.0965 0.0800 0.1783 0.1363 0.0089 0.0652 :VZZ003: EFG INSIDE SPHERE 3 = -0.026236 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346774 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3414 0.0406 -1.1520 0.0117 -1.2818 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1430 5.3196 0.0073 0.0096 0.1445 0.0019 0.1045 :VZZ004: EFG INSIDE SPHERE 4 = 1.325943 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.908890526 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2388531768 = 26.1682429766 sum_i Sigma_oo(i)*n(i)/2= 81.8838249117 *n/2= 81.8720982114 :EORB -0.681074517698 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.384792021 Ry :2S 001: 2S -59.310057949 Ry :2PP001: 2P* -51.012178186 Ry :2P 001: 2P -50.094763046 Ry :3S 001: 3S -5.978394755 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.192 0.000 0.000 -618.192 :1S 002: 1S -860.212018298 Ry :2S 002: 2S -108.345191582 Ry :2PP002: 2P* -96.701640502 Ry :2P 002: 2P -94.014369831 Ry :3S 002: 3S -13.102606209 Ry :3PP002: 3P* -9.191583259 Ry :3P 002: 3P -8.822546948 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.370 0.000 0.000 97.370 :1S 003: 1S -289.310779825 Ry :2S 003: 2S -29.514821493 Ry :2PP003: 2P* -23.843467250 Ry :2P 003: 2P -23.572431601 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777410891 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.973145 0.000000 14883.113748 14889.086893 :RTO002: 2 39.004418 0.000000 34991.543131 35030.547549 :RTO003: 3 61.133822 0.000000 6037.072166 6098.205988 :RTO004: 4 23.386917 0.000000 439.213029 462.599946 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8242087 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0585293 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877889 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929739 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467742 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8268561 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0590659 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878438 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929050 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467573 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007148 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000631 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000530 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000131 :DIS : CHARGE DISTANCE ( 0.0007148 for atom 1 spin 1) 0.0002110 :BIG check (qbig,qrms,qtot) 0.238D-03 0.254D-03 0.211D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95664 DISTAN 0.0000821 :CHARG: CLM CHARGE TOTAL 4.31734 DISTAN 0.0002001 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.498D+01 :INFO : Number of Memory Steps 8 Skipping 452 :INFO : Reduction 0.9371 Expected 0.0244 Next 0.0240 All 0.9442 :INFO : Bounds 0.575D-01 0.200D+00 0.416D+01 0.575D-01 :DIRM : MEMORY 8/8 RESCALE 4.977 RED 0.937 PRED 0.024 NEXT 0.024 :INFO : DMIXM and Projections 0.575D-01 0.240D-01 :DIRP : |BROYD|= 0.296D-04 |PRATT|= 0.866D-04 ANGLE= 29.5 DEGREES :DIRB : |BROYD|= 0.991D-04 |PRATT|= 0.490D-03 ANGLE= 45.9 DEGREES MSEC1 MIXING SCHEME WITH 0.058 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8268608 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0590655 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878412 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929049 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467579 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.908712 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.757 0.000 0.000 174.757 partial forces :FOR003: 3.ATOM 3.052 0.000 0.000 -3.052 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.757 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.052 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.757000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.052000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE936:936. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39257E+00 :EFG001: EFG = 0.94893 *10**21 V / m**2 V20 TOT/SRF= 0.82180 -0.02311 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.47447 0.00000 0.00000 -0.47447 0.00000 0.00000 0.00000 -0.47447 0.00000 0.00000 -0.47447 0.00000 0.00000 0.00000 0.94893 0.00000 0.00000 0.94893 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17753E+00 :EFG002: EFG = -4.39499 *10**21 V / m**2 V20 TOT/SRF= -3.80617 -0.01399 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19750 0.00000 0.00000 2.19750 0.00000 0.00000 0.00000 2.19750 0.00000 0.00000 2.19750 0.00000 0.00000 0.00000 -4.39499 0.00000 0.00000 -4.39499 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10531E+00 :EFG003: EFG = -0.04083 *10**21 V / m**2 V20 TOT/SRF= -0.03536 -0.01069 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02042 0.00000 0.00000 0.02042 0.00000 0.00000 0.00000 0.02042 0.00000 0.00000 0.02042 0.00000 0.00000 0.00000 -0.04083 0.00000 0.00000 -0.04083 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51431E+00 :EFG004: EFG = 1.30502 *10**21 V / m**2 V20 TOT/SRF= 1.13018 -0.01524 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65251 0.00000 0.00000 -0.65251 0.00000 0.00000 0.00000 -0.65251 0.00000 0.00000 -0.65251 0.00000 0.00000 0.00000 1.30502 0.00000 0.00000 1.30502 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 792.989 0.000 0.000 792.989 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.424 0.000 0.000 -100.424 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154094E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154094E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3891863E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3891863E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312540E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312540E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104945E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104945E-01 :DEN : DENSITY INTEGRALS = -7306.545887 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51812 0.20493 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28684 -0.51812 -0.76872 v5,v5c,v5x -0.51990 0.20493 -0.72483 :VZERY:v0,v0c,v0x -0.71386 0.00000 -0.71386 v5,v5c,v5x -0.71386 0.00000 -0.71386 :VZERX:v0,v0c,v0x 0.14891 0.74858 -0.59967 v5,v5c,v5x 0.14891 0.74858 -0.59967 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3150 E(BOTTOM)= 0.070 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4903694 -3.4903694 -3.4839761 -3.4839761 -3.4808989 :EIG00006: -3.4794855 -2.5414304 -2.5386850 -2.1099851 -2.1098212 :EIG00011: -2.1090204 -2.1090201 -2.1086615 -2.1086615 -2.1085829 :EIG00016: -2.1085829 -2.1071971 -2.1071834 -1.3820576 -1.3256735 :EIG00021: -1.1457997 -1.1457997 -1.1418060 -1.1414883 -1.1414883 :EIG00026: -1.1167293 -0.4272799 -0.3423581 -0.0394151 -0.0394151 :EIG00031: -0.0338547 0.0032027 0.0697708 0.0697708 0.1105232 :EIG00036: 0.1570256 0.1960001 0.1960001 0.2387759 0.2829953 :EIG00041: 0.2829953 0.3506903 0.3765272 0.3991027 0.4226508 :EIG00046: 0.4226508 0.4451565 0.4999539 0.6154879 0.6154879 :EIG00051: 0.6699233 0.6776627 0.7194723 0.7198038 0.7793294 :EIG00056: 0.7975974 0.8167589 0.8668477 0.8668477 0.8748260 :EIG00061: 0.8778529 0.8778529 0.9235782 0.9293485 1.0158861 :EIG00066: 1.0246531 1.0246531 1.1679388 1.2417467 1.2549873 :EIG00071: 1.2549873 1.2788978 1.4460575 1.4484375 1.4513503 :EIG00076: 1.4513503 1.4624271 1.4624271 1.5029389 1.5633178 :EIG00081: 1.6045775 1.6795016 1.7254905 1.7284220 1.7284220 :EIG00086: 1.7944956 1.8117899 1.8117899 1.8269702 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181235 0.227231 2.00000000 :BAN00039: 39 0.206605 0.284602 2.00000000 :BAN00040: 40 0.227843 0.285226 2.00000000 :BAN00041: 41 0.262651 0.317418 2.00000000 :BAN00042: 42 0.284869 0.353276 2.00000000 :BAN00043: 43 0.288807 0.388156 2.00000000 :BAN00044: 44 0.291066 0.399110 2.00000000 :BAN00045: 45 0.347993 0.423135 1.91145692 :BAN00046: 46 0.347993 0.423135 1.87312803 :BAN00047: 47 0.377966 0.509153 0.11840608 :BAN00048: 48 0.378165 0.523490 0.09700897 :BAN00049: 49 0.469709 0.615488 0.00000000 :BAN00050: 50 0.469709 0.615488 0.00000000 :BAN00051: 51 0.658933 0.741136 0.00000000 :BAN00052: 52 0.675993 0.760179 0.00000000 :BAN00053: 53 0.716576 0.785640 0.00000000 Energy to separate low and high energystates: -0.11227 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89940 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49482 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059474 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3933 6.4423 6.1888 0.0280 2.1281 4.3142 0.0000 1.3107 1.2550 1.1963 2.4268 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4457 0.0731 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3030 0.1666 0.3792 0.2000 6.1157 0.3310 0.0219 0.2474 :VZZ001: EFG INSIDE SPHERE 1 = 0.969796 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788648 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591410.0137 0.0103 0.5473 1.0441 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0840 -0.3476 0.0107 -0.5228 9.9573 -2.1087 0.0003 -2.3623 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1777 1.5807 0.2039 0.0565 0.3129 0.0101 0.3289 :VZZ002: EFG INSIDE SPHERE 2 = -4.417126 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892973 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1839 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0359 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1425 0.0056 -0.9327 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0964 0.0965 0.0800 0.1783 0.1363 0.0089 0.0652 :VZZ003: EFG INSIDE SPHERE 3 = -0.026242 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346773 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3414 0.0406 -1.1520 0.0117 -1.2818 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1430 5.3196 0.0073 0.0096 0.1445 0.0019 0.1045 :VZZ004: EFG INSIDE SPHERE 4 = 1.325961 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.908967061 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2388531768 = 26.1682429766 sum_i Sigma_oo(i)*n(i)/2= 81.8838249117 *n/2= 81.8720982114 :EORB -0.681074517698 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.384793319 Ry :2S 001: 2S -59.310060659 Ry :2PP001: 2P* -51.012180736 Ry :2P 001: 2P -50.094765611 Ry :3S 001: 3S -5.978397145 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.220 0.000 0.000 -618.220 :1S 002: 1S -860.212021215 Ry :2S 002: 2S -108.345194124 Ry :2PP002: 2P* -96.701643104 Ry :2P 002: 2P -94.014372425 Ry :3S 002: 3S -13.102608262 Ry :3PP002: 3P* -9.191585308 Ry :3P 002: 3P -8.822548989 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.368 0.000 0.000 97.368 :1S 003: 1S -289.310779463 Ry :2S 003: 2S -29.514821058 Ry :2PP003: 2P* -23.843466822 Ry :2P 003: 2P -23.572431173 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777408894 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.973143 0.000000 14883.113756 14889.086899 :RTO002: 2 39.004448 0.000000 34991.543112 35030.547560 :RTO003: 3 61.133820 0.000000 6037.072174 6098.205994 :RTO004: 4 23.386913 0.000000 439.213028 462.599941 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8241934 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0585398 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877884 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929729 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467729 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8268608 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0590655 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878412 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929049 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467579 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007012 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000616 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000523 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000114 :DIS : CHARGE DISTANCE ( 0.0007012 for atom 1 spin 1) 0.0002066 :BIG check (qbig,qrms,qtot) 0.234D-03 0.250D-03 0.207D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95665 DISTAN 0.0000803 :CHARG: CLM CHARGE TOTAL 4.31734 DISTAN 0.0001960 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.498D+01 :INFO : Number of Memory Steps 8 Skipping 453 :INFO : Reduction 0.9793 Expected 0.0240 Next 0.0224 All 0.9798 :INFO : Bounds 0.587D-01 0.200D+00 0.446D+01 0.587D-01 :DIRM : MEMORY 8/8 RESCALE 4.980 RED 0.979 PRED 0.024 NEXT 0.022 :INFO : DMIXM and Projections 0.587D-01 0.224D-01 :DIRP : |BROYD|= 0.695D-04 |PRATT|= 0.866D-04 ANGLE= 26.7 DEGREES :DIRB : |BROYD|= 0.236D-03 |PRATT|= 0.490D-03 ANGLE= 45.5 DEGREES MSEC1 MIXING SCHEME WITH 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8268729 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0590641 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878355 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929048 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467591 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.908715 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.769 0.000 0.000 174.769 partial forces :FOR003: 3.ATOM 3.056 0.000 0.000 -3.056 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.769 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.056 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.769000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.056000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE937:937. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39257E+00 :EFG001: EFG = 0.94911 *10**21 V / m**2 V20 TOT/SRF= 0.82195 -0.02310 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.47455 0.00000 0.00000 -0.47455 0.00000 0.00000 0.00000 -0.47455 0.00000 0.00000 -0.47455 0.00000 0.00000 0.00000 0.94911 0.00000 0.00000 0.94911 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17753E+00 :EFG002: EFG = -4.39633 *10**21 V / m**2 V20 TOT/SRF= -3.80733 -0.01399 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19816 0.00000 0.00000 2.19816 0.00000 0.00000 0.00000 2.19816 0.00000 0.00000 2.19816 0.00000 0.00000 0.00000 -4.39633 0.00000 0.00000 -4.39633 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10531E+00 :EFG003: EFG = -0.04091 *10**21 V / m**2 V20 TOT/SRF= -0.03543 -0.01069 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02045 0.00000 0.00000 0.02045 0.00000 0.00000 0.00000 0.02045 0.00000 0.00000 0.02045 0.00000 0.00000 0.00000 -0.04091 0.00000 0.00000 -0.04091 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51431E+00 :EFG004: EFG = 1.30511 *10**21 V / m**2 V20 TOT/SRF= 1.13026 -0.01524 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65255 0.00000 0.00000 -0.65255 0.00000 0.00000 0.00000 -0.65255 0.00000 0.00000 -0.65255 0.00000 0.00000 0.00000 1.30511 0.00000 0.00000 1.30511 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 793.086 0.000 0.000 793.086 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.427 0.000 0.000 -100.427 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154041E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154041E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3891884E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3891884E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312548E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312548E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104949E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104949E-01 :DEN : DENSITY INTEGRALS = -7306.545396 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51812 0.20493 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28684 -0.51812 -0.76872 v5,v5c,v5x -0.51990 0.20493 -0.72483 :VZERY:v0,v0c,v0x -0.71386 0.00000 -0.71386 v5,v5c,v5x -0.71386 0.00000 -0.71386 :VZERX:v0,v0c,v0x 0.14891 0.74858 -0.59967 v5,v5c,v5x 0.14891 0.74858 -0.59967 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3150 E(BOTTOM)= 0.070 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4903752 -3.4903752 -3.4839820 -3.4839820 -3.4809048 :EIG00006: -3.4794914 -2.5414295 -2.5386841 -2.1099897 -2.1098258 :EIG00011: -2.1090250 -2.1090247 -2.1086657 -2.1086657 -2.1085872 :EIG00016: -2.1085872 -2.1072012 -2.1071875 -1.3820551 -1.3256707 :EIG00021: -1.1457987 -1.1457987 -1.1418053 -1.1414873 -1.1414873 :EIG00026: -1.1167284 -0.4272820 -0.3423603 -0.0394125 -0.0394125 :EIG00031: -0.0338527 0.0032051 0.0697735 0.0697735 0.1105218 :EIG00036: 0.1570236 0.1959964 0.1959964 0.2387716 0.2829921 :EIG00041: 0.2829921 0.3506858 0.3765237 0.3990979 0.4226470 :EIG00046: 0.4226470 0.4451511 0.4999532 0.6154848 0.6154848 :EIG00051: 0.6699227 0.6776624 0.7194699 0.7198037 0.7793305 :EIG00056: 0.7975978 0.8167599 0.8668481 0.8668481 0.8748262 :EIG00061: 0.8778532 0.8778532 0.9235787 0.9293472 1.0158857 :EIG00066: 1.0246526 1.0246526 1.1679385 1.2417458 1.2549871 :EIG00071: 1.2549871 1.2788990 1.4460553 1.4484361 1.4513496 :EIG00076: 1.4513496 1.4624271 1.4624271 1.5029384 1.5633170 :EIG00081: 1.6045779 1.6795011 1.7254899 1.7284217 1.7284217 :EIG00086: 1.7944970 1.8117893 1.8117893 1.8269692 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181233 0.227229 2.00000000 :BAN00039: 39 0.206601 0.284598 2.00000000 :BAN00040: 40 0.227839 0.285224 2.00000000 :BAN00041: 41 0.262648 0.317413 2.00000000 :BAN00042: 42 0.284866 0.353271 2.00000000 :BAN00043: 43 0.288803 0.388153 2.00000000 :BAN00044: 44 0.291065 0.399105 2.00000000 :BAN00045: 45 0.347989 0.423131 1.91145622 :BAN00046: 46 0.347989 0.423131 1.87313147 :BAN00047: 47 0.377961 0.509150 0.11840651 :BAN00048: 48 0.378160 0.523487 0.09700580 :BAN00049: 49 0.469704 0.615485 0.00000000 :BAN00050: 50 0.469704 0.615485 0.00000000 :BAN00051: 51 0.658933 0.741135 0.00000000 :BAN00052: 52 0.675993 0.760179 0.00000000 :BAN00053: 53 0.716575 0.785641 0.00000000 Energy to separate low and high energystates: -0.11227 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89940 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49481 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059502 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3933 6.4423 6.1888 0.0280 2.1281 4.3142 0.0000 1.3107 1.2550 1.1963 2.4268 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4457 0.0731 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3030 0.1666 0.3792 0.2000 6.1157 0.3310 0.0219 0.2474 :VZZ001: EFG INSIDE SPHERE 1 = 0.969672 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788646 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591410.0137 0.0103 0.5473 1.0441 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0840 -0.3476 0.0107 -0.5228 9.9573 -2.1087 0.0003 -2.3623 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1777 1.5807 0.2039 0.0565 0.3129 0.0101 0.3289 :VZZ002: EFG INSIDE SPHERE 2 = -4.416889 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892971 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1839 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0359 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1425 0.0056 -0.9327 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0964 0.0965 0.0800 0.1783 0.1363 0.0089 0.0652 :VZZ003: EFG INSIDE SPHERE 3 = -0.026250 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346770 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3414 0.0406 -1.1520 0.0117 -1.2818 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1430 5.3196 0.0073 0.0096 0.1445 0.0019 0.1045 :VZZ004: EFG INSIDE SPHERE 4 = 1.326002 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.909158361 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2388531768 = 26.1682429766 sum_i Sigma_oo(i)*n(i)/2= 81.8838249117 *n/2= 81.8720982114 :EORB -0.681074517698 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.384797147 Ry :2S 001: 2S -59.310067648 Ry :2PP001: 2P* -51.012187369 Ry :2P 001: 2P -50.094772274 Ry :3S 001: 3S -5.978403286 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.287 0.000 0.000 -618.287 :1S 002: 1S -860.212027270 Ry :2S 002: 2S -108.345199453 Ry :2PP002: 2P* -96.701648545 Ry :2P 002: 2P -94.014377851 Ry :3S 002: 3S -13.102612724 Ry :3PP002: 3P* -9.191589762 Ry :3P 002: 3P -8.822553428 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.363 0.000 0.000 97.363 :1S 003: 1S -289.310779471 Ry :2S 003: 2S -29.514820580 Ry :2PP003: 2P* -23.843466397 Ry :2P 003: 2P -23.572430744 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777404836 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.973139 0.000000 14883.113777 14889.086916 :RTO002: 2 39.004512 0.000000 34991.543072 35030.547584 :RTO003: 3 61.133816 0.000000 6037.072195 6098.206011 :RTO004: 4 23.386905 0.000000 439.213027 462.599931 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8241534 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0585677 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877859 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929704 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467699 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8268729 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0590641 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878355 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929048 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467591 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006660 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000588 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000503 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000083 :DIS : CHARGE DISTANCE ( 0.0006660 for atom 1 spin 1) 0.0001959 :BIG check (qbig,qrms,qtot) 0.222D-03 0.237D-03 0.196D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95666 DISTAN 0.0000762 :CHARG: CLM CHARGE TOTAL 4.31734 DISTAN 0.0001858 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.498D+01 :INFO : Number of Memory Steps 8 Skipping 454 :INFO : Reduction 0.9484 Expected 0.0224 Next 0.0227 All 0.9481 :INFO : Bounds 0.619D-01 0.200D+00 0.441D+01 0.619D-01 :DIRM : MEMORY 8/8 RESCALE 4.982 RED 0.948 PRED 0.022 NEXT 0.023 :INFO : DMIXM and Projections 0.619D-01 0.227D-01 :DIRP : |BROYD|= 0.228D-04 |PRATT|= 0.867D-04 ANGLE= 21.0 DEGREES :DIRB : |BROYD|= 0.790D-04 |PRATT|= 0.490D-03 ANGLE= 44.7 DEGREES MSEC1 MIXING SCHEME WITH 0.062 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8268773 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0590636 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878338 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929049 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467591 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.908721 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.799 0.000 0.000 174.799 partial forces :FOR003: 3.ATOM 3.064 0.000 0.000 -3.064 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.799 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.064 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.799000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.064000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE938:938. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39257E+00 :EFG001: EFG = 0.94903 *10**21 V / m**2 V20 TOT/SRF= 0.82188 -0.02310 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.47451 0.00000 0.00000 -0.47451 0.00000 0.00000 0.00000 -0.47451 0.00000 0.00000 -0.47451 0.00000 0.00000 0.00000 0.94903 0.00000 0.00000 0.94903 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17753E+00 :EFG002: EFG = -4.39680 *10**21 V / m**2 V20 TOT/SRF= -3.80774 -0.01399 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19840 0.00000 0.00000 2.19840 0.00000 0.00000 0.00000 2.19840 0.00000 0.00000 2.19840 0.00000 0.00000 0.00000 -4.39680 0.00000 0.00000 -4.39680 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10531E+00 :EFG003: EFG = -0.04091 *10**21 V / m**2 V20 TOT/SRF= -0.03543 -0.01069 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02046 0.00000 0.00000 0.02046 0.00000 0.00000 0.00000 0.02046 0.00000 0.00000 0.02046 0.00000 0.00000 0.00000 -0.04091 0.00000 0.00000 -0.04091 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51431E+00 :EFG004: EFG = 1.30514 *10**21 V / m**2 V20 TOT/SRF= 1.13028 -0.01524 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65257 0.00000 0.00000 -0.65257 0.00000 0.00000 0.00000 -0.65257 0.00000 0.00000 -0.65257 0.00000 0.00000 0.00000 1.30514 0.00000 0.00000 1.30514 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 793.111 0.000 0.000 793.111 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.424 0.000 0.000 -100.424 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154012E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4154012E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3891881E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3891881E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312550E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312550E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104950E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104950E-01 :DEN : DENSITY INTEGRALS = -7306.545256 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51812 0.20493 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28684 -0.51812 -0.76872 v5,v5c,v5x -0.51990 0.20493 -0.72483 :VZERY:v0,v0c,v0x -0.71386 0.00000 -0.71386 v5,v5c,v5x -0.71386 0.00000 -0.71386 :VZERX:v0,v0c,v0x 0.14891 0.74858 -0.59967 v5,v5c,v5x 0.14891 0.74858 -0.59967 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3150 E(BOTTOM)= 0.070 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4903770 -3.4903770 -3.4839838 -3.4839838 -3.4809063 :EIG00006: -3.4794930 -2.5414294 -2.5386840 -2.1099907 -2.1098268 :EIG00011: -2.1090259 -2.1090257 -2.1086665 -2.1086665 -2.1085880 :EIG00016: -2.1085880 -2.1072020 -2.1071883 -1.3820550 -1.3256706 :EIG00021: -1.1457985 -1.1457985 -1.1418053 -1.1414872 -1.1414872 :EIG00026: -1.1167284 -0.4272823 -0.3423607 -0.0394124 -0.0394124 :EIG00031: -0.0338526 0.0032052 0.0697736 0.0697736 0.1105215 :EIG00036: 0.1570230 0.1959955 0.1959955 0.2387704 0.2829913 :EIG00041: 0.2829913 0.3506846 0.3765227 0.3990964 0.4226460 :EIG00046: 0.4226460 0.4451495 0.4999530 0.6154840 0.6154840 :EIG00051: 0.6699226 0.6776622 0.7194693 0.7198035 0.7793306 :EIG00056: 0.7975978 0.8167600 0.8668481 0.8668481 0.8748262 :EIG00061: 0.8778532 0.8778532 0.9235788 0.9293470 1.0158855 :EIG00066: 1.0246525 1.0246525 1.1679384 1.2417457 1.2549871 :EIG00071: 1.2549871 1.2788992 1.4460548 1.4484359 1.4513495 :EIG00076: 1.4513495 1.4624270 1.4624270 1.5029382 1.5633168 :EIG00081: 1.6045779 1.6795009 1.7254899 1.7284217 1.7284217 :EIG00086: 1.7944970 1.8117892 1.8117892 1.8269691 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181233 0.227228 2.00000000 :BAN00039: 39 0.206600 0.284597 2.00000000 :BAN00040: 40 0.227838 0.285224 2.00000000 :BAN00041: 41 0.262647 0.317412 2.00000000 :BAN00042: 42 0.284865 0.353270 2.00000000 :BAN00043: 43 0.288802 0.388152 2.00000000 :BAN00044: 44 0.291065 0.399104 2.00000000 :BAN00045: 45 0.347988 0.423130 1.91145582 :BAN00046: 46 0.347988 0.423130 1.87313251 :BAN00047: 47 0.377960 0.509149 0.11840670 :BAN00048: 48 0.378159 0.523486 0.09700497 :BAN00049: 49 0.469703 0.615484 0.00000000 :BAN00050: 50 0.469703 0.615484 0.00000000 :BAN00051: 51 0.658933 0.741134 0.00000000 :BAN00052: 52 0.675992 0.760179 0.00000000 :BAN00053: 53 0.716575 0.785641 0.00000000 Energy to separate low and high energystates: -0.11227 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89940 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49481 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059510 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3933 6.4423 6.1888 0.0280 2.1281 4.3142 0.0000 1.3107 1.2550 1.1963 2.4268 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4457 0.0731 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3030 0.1666 0.3792 0.2000 6.1157 0.3310 0.0219 0.2474 :VZZ001: EFG INSIDE SPHERE 1 = 0.969702 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788644 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591410.0137 0.0103 0.5473 1.0441 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0840 -0.3476 0.0107 -0.5228 9.9573 -2.1087 0.0003 -2.3623 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1777 1.5807 0.2039 0.0565 0.3129 0.0101 0.3289 :VZZ002: EFG INSIDE SPHERE 2 = -4.416821 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892970 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1839 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0359 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1425 0.0056 -0.9327 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0964 0.0965 0.0800 0.1783 0.1363 0.0089 0.0652 :VZZ003: EFG INSIDE SPHERE 3 = -0.026253 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346770 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3414 0.0406 -1.1520 0.0117 -1.2818 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1430 5.3196 0.0073 0.0096 0.1445 0.0019 0.1045 :VZZ004: EFG INSIDE SPHERE 4 = 1.326008 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.909216078 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2388531768 = 26.1682429766 sum_i Sigma_oo(i)*n(i)/2= 81.8838249117 *n/2= 81.8720982114 :EORB -0.681074517698 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.384798425 Ry :2S 001: 2S -59.310069841 Ry :2PP001: 2P* -51.012189461 Ry :2P 001: 2P -50.094774375 Ry :3S 001: 3S -5.978405102 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.307 0.000 0.000 -618.307 :1S 002: 1S -860.212028329 Ry :2S 002: 2S -108.345200388 Ry :2PP002: 2P* -96.701649497 Ry :2P 002: 2P -94.014378801 Ry :3S 002: 3S -13.102613632 Ry :3PP002: 3P* -9.191590669 Ry :3P 002: 3P -8.822554335 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.360 0.000 0.000 97.360 :1S 003: 1S -289.310779817 Ry :2S 003: 2S -29.514820703 Ry :2PP003: 2P* -23.843466544 Ry :2P 003: 2P -23.572430890 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777404798 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.973137 0.000000 14883.113780 14889.086917 :RTO002: 2 39.004526 0.000000 34991.543058 35030.547584 :RTO003: 3 61.133815 0.000000 6037.072201 6098.206016 :RTO004: 4 23.386904 0.000000 439.213027 462.599931 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8241408 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0585762 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877847 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929697 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467697 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8268773 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0590636 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878338 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929049 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467591 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006543 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000581 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000497 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000081 :DIS : CHARGE DISTANCE ( 0.0006543 for atom 1 spin 1) 0.0001925 :BIG check (qbig,qrms,qtot) 0.218D-03 0.233D-03 0.193D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95666 DISTAN 0.0000749 :CHARG: CLM CHARGE TOTAL 4.31734 DISTAN 0.0001825 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.499D+01 :INFO : Number of Memory Steps 8 Skipping 455 :INFO : Reduction 0.9821 Expected 0.0227 Next 0.0162 All 0.9821 :INFO : Bounds 0.631D-01 0.200D+00 0.616D+01 0.631D-01 :DIRM : MEMORY 8/8 RESCALE 4.986 RED 0.982 PRED 0.023 NEXT 0.016 :INFO : DMIXM and Projections 0.631D-01 0.162D-01 :DIRP : |BROYD|= 0.161D-03 |PRATT|= 0.868D-04 ANGLE= 18.1 DEGREES :DIRB : |BROYD|= 0.562D-03 |PRATT|= 0.490D-03 ANGLE= 44.0 DEGREES MSEC1 MIXING SCHEME WITH 0.063 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8269091 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0590593 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878224 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929060 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467578 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.908723 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.804 0.000 0.000 174.804 partial forces :FOR003: 3.ATOM 3.064 0.000 0.000 -3.064 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.804 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.064 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.804000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.064000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE939:939. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39257E+00 :EFG001: EFG = 0.94773 *10**21 V / m**2 V20 TOT/SRF= 0.82076 -0.02309 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.47386 0.00000 0.00000 -0.47386 0.00000 0.00000 0.00000 -0.47386 0.00000 0.00000 -0.47386 0.00000 0.00000 0.00000 0.94773 0.00000 0.00000 0.94773 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17753E+00 :EFG002: EFG = -4.40016 *10**21 V / m**2 V20 TOT/SRF= -3.81065 -0.01400 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.20008 0.00000 0.00000 2.20008 0.00000 0.00000 0.00000 2.20008 0.00000 0.00000 2.20008 0.00000 0.00000 0.00000 -4.40016 0.00000 0.00000 -4.40016 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10531E+00 :EFG003: EFG = -0.04088 *10**21 V / m**2 V20 TOT/SRF= -0.03540 -0.01069 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02044 0.00000 0.00000 0.02044 0.00000 0.00000 0.00000 0.02044 0.00000 0.00000 0.02044 0.00000 0.00000 0.00000 -0.04088 0.00000 0.00000 -0.04088 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51431E+00 :EFG004: EFG = 1.30537 *10**21 V / m**2 V20 TOT/SRF= 1.13048 -0.01525 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65268 0.00000 0.00000 -0.65268 0.00000 0.00000 0.00000 -0.65268 0.00000 0.00000 -0.65268 0.00000 0.00000 0.00000 1.30537 0.00000 0.00000 1.30537 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 793.251 0.000 0.000 793.251 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.393 0.000 0.000 -100.393 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153765E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153765E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3891817E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3891817E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312558E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312558E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104960E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104960E-01 :DEN : DENSITY INTEGRALS = -7306.544358 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51812 0.20493 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28684 -0.51812 -0.76873 v5,v5c,v5x -0.51990 0.20493 -0.72483 :VZERY:v0,v0c,v0x -0.71386 0.00000 -0.71386 v5,v5c,v5x -0.71386 0.00000 -0.71386 :VZERX:v0,v0c,v0x 0.14891 0.74858 -0.59968 v5,v5c,v5x 0.14891 0.74858 -0.59968 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3150 E(BOTTOM)= 0.070 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4903895 -3.4903895 -3.4839964 -3.4839964 -3.4809160 :EIG00006: -3.4795027 -2.5414293 -2.5386839 -2.1099953 -2.1098315 :EIG00011: -2.1090305 -2.1090303 -2.1086703 -2.1086703 -2.1085918 :EIG00016: -2.1085918 -2.1072056 -2.1071918 -1.3820571 -1.3256731 :EIG00021: -1.1457983 -1.1457983 -1.1418054 -1.1414869 -1.1414869 :EIG00026: -1.1167288 -0.4272833 -0.3423625 -0.0394145 -0.0394145 :EIG00031: -0.0338547 0.0032030 0.0697712 0.0697712 0.1105205 :EIG00036: 0.1570197 0.1959903 0.1959903 0.2387622 0.2829873 :EIG00041: 0.2829873 0.3506775 0.3765170 0.3990863 0.4226402 :EIG00046: 0.4226402 0.4451380 0.4999517 0.6154791 0.6154791 :EIG00051: 0.6699225 0.6776609 0.7194655 0.7198027 0.7793308 :EIG00056: 0.7975976 0.8167603 0.8668479 0.8668479 0.8748257 :EIG00061: 0.8778528 0.8778528 0.9235782 0.9293458 1.0158848 :EIG00066: 1.0246520 1.0246520 1.1679377 1.2417449 1.2549869 :EIG00071: 1.2549869 1.2788998 1.4460520 1.4484352 1.4513491 :EIG00076: 1.4513491 1.4624258 1.4624258 1.5029373 1.5633164 :EIG00081: 1.6045780 1.6794997 1.7254903 1.7284216 1.7284216 :EIG00086: 1.7944961 1.8117887 1.8117887 1.8269692 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181230 0.227225 2.00000000 :BAN00039: 39 0.206596 0.284592 2.00000000 :BAN00040: 40 0.227833 0.285221 2.00000000 :BAN00041: 41 0.262642 0.317404 2.00000000 :BAN00042: 42 0.284859 0.353262 2.00000000 :BAN00043: 43 0.288795 0.388147 2.00000000 :BAN00044: 44 0.291066 0.399094 2.00000000 :BAN00045: 45 0.347980 0.423124 1.91145450 :BAN00046: 46 0.347980 0.423124 1.87314377 :BAN00047: 47 0.377951 0.509144 0.11841140 :BAN00048: 48 0.378150 0.523482 0.09700230 :BAN00049: 49 0.469694 0.615479 0.00000000 :BAN00050: 50 0.469694 0.615479 0.00000000 :BAN00051: 51 0.658932 0.741133 0.00000000 :BAN00052: 52 0.675991 0.760179 0.00000000 :BAN00053: 53 0.716575 0.785640 0.00000000 Energy to separate low and high energystates: -0.11227 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89939 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49481 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059568 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3933 6.4423 6.1889 0.0280 2.1281 4.3142 0.0000 1.3107 1.2550 1.1964 2.4268 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4457 0.0731 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3030 0.1666 0.3792 0.2000 6.1158 0.3310 0.0219 0.2474 :VZZ001: EFG INSIDE SPHERE 1 = 0.970353 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788634 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591410.0137 0.0103 0.5473 1.0441 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0840 -0.3476 0.0107 -0.5228 9.9573 -2.1087 0.0003 -2.3623 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1777 1.5807 0.2039 0.0565 0.3129 0.0101 0.3289 :VZZ002: EFG INSIDE SPHERE 2 = -4.416361 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892965 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1839 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0359 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1425 0.0056 -0.9327 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0964 0.0965 0.0800 0.1783 0.1363 0.0089 0.0652 :VZZ003: EFG INSIDE SPHERE 3 = -0.026266 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346771 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3414 0.0406 -1.1520 0.0117 -1.2818 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1430 5.3196 0.0073 0.0096 0.1445 0.0019 0.1045 :VZZ004: EFG INSIDE SPHERE 4 = 1.326018 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.909604662 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2388531768 = 26.1682429766 sum_i Sigma_oo(i)*n(i)/2= 81.8838249117 *n/2= 81.8720982114 :EORB -0.681074517698 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.384808565 Ry :2S 001: 2S -59.310085686 Ry :2PP001: 2P* -51.012204699 Ry :2P 001: 2P -50.094789663 Ry :3S 001: 3S -5.978417453 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.428 0.000 0.000 -618.428 :1S 002: 1S -860.212032094 Ry :2S 002: 2S -108.345203717 Ry :2PP002: 2P* -96.701652854 Ry :2P 002: 2P -94.014382154 Ry :3S 002: 3S -13.102617801 Ry :3PP002: 3P* -9.191594843 Ry :3P 002: 3P -8.822558527 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.337 0.000 0.000 97.337 :1S 003: 1S -289.310782410 Ry :2S 003: 2S -29.514821837 Ry :2PP003: 2P* -23.843467838 Ry :2P 003: 2P -23.572432174 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777409742 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.973117 0.000000 14883.113789 14889.086905 :RTO002: 2 39.004602 0.000000 34991.542948 35030.547550 :RTO003: 3 61.133807 0.000000 6037.072227 6098.206035 :RTO004: 4 23.386913 0.000000 439.213031 462.599944 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8240527 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0586344 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877743 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929647 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467710 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8269091 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0590593 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878224 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929060 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467578 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005692 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000539 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000446 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000108 :DIS : CHARGE DISTANCE ( 0.0005692 for atom 1 spin 1) 0.0001696 :BIG check (qbig,qrms,qtot) 0.190D-03 0.203D-03 0.170D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95667 DISTAN 0.0000653 :CHARG: CLM CHARGE TOTAL 4.31734 DISTAN 0.0001587 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.529D+01 :INFO : Number of Memory Steps 8 Skipping 456 :INFO : Reduction 0.8711 Expected 0.0162 Next 0.0967 All 0.8695 :INFO : Bounds 0.725D-01 0.200D+00 0.103D+01 0.725D-01 :DIRM : MEMORY 8/8 RESCALE 5.294 RED 0.871 PRED 0.016 NEXT 0.097 :INFO : DMIXM and Projections 0.725D-01 0.967D-01 :DIRP : |BROYD|= 0.112D-02 |PRATT|= 0.925D-04 ANGLE= 20.4 DEGREES :DIRB : |BROYD|= 0.373D-02 |PRATT|= 0.491D-03 ANGLE= 43.8 DEGREES MSEC1 MIXING SCHEME WITH 0.073 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8271119 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0590335 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877414 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929126 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467566 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.908735 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.823 0.000 0.000 174.823 partial forces :FOR003: 3.ATOM 3.056 0.000 0.000 -3.056 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.823 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.056 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.823000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.056000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE940:940. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39260E+00 :EFG001: EFG = 0.94114 *10**21 V / m**2 V20 TOT/SRF= 0.81505 -0.02300 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.47057 0.00000 0.00000 -0.47057 0.00000 0.00000 0.00000 -0.47057 0.00000 0.00000 -0.47057 0.00000 0.00000 0.00000 0.94114 0.00000 0.00000 0.94114 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17751E+00 :EFG002: EFG = -4.42177 *10**21 V / m**2 V20 TOT/SRF= -3.82936 -0.01407 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21088 0.00000 0.00000 2.21088 0.00000 0.00000 0.00000 2.21088 0.00000 0.00000 2.21088 0.00000 0.00000 0.00000 -4.42177 0.00000 0.00000 -4.42177 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10531E+00 :EFG003: EFG = -0.04099 *10**21 V / m**2 V20 TOT/SRF= -0.03550 -0.01067 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02050 0.00000 0.00000 0.02050 0.00000 0.00000 0.00000 0.02050 0.00000 0.00000 0.02050 0.00000 0.00000 0.00000 -0.04099 0.00000 0.00000 -0.04099 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51431E+00 :EFG004: EFG = 1.30680 *10**21 V / m**2 V20 TOT/SRF= 1.13172 -0.01525 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65340 0.00000 0.00000 -0.65340 0.00000 0.00000 0.00000 -0.65340 0.00000 0.00000 -0.65340 0.00000 0.00000 0.00000 1.30680 0.00000 0.00000 1.30680 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 794.308 0.000 0.000 794.308 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.293 0.000 0.000 -100.293 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4152449E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4152449E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3891666E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3891666E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312631E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312631E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105018E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105018E-01 :DEN : DENSITY INTEGRALS = -7306.537890 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51810 0.20493 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28685 -0.51810 -0.76875 v5,v5c,v5x -0.51990 0.20493 -0.72483 :VZERY:v0,v0c,v0x -0.71386 0.00000 -0.71386 v5,v5c,v5x -0.71386 0.00000 -0.71386 :VZERX:v0,v0c,v0x 0.14891 0.74860 -0.59969 v5,v5c,v5x 0.14891 0.74860 -0.59969 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3150 E(BOTTOM)= 0.070 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4904780 -3.4904780 -3.4840855 -3.4840855 -3.4809870 :EIG00006: -3.4795738 -2.5414222 -2.5386768 -2.1100385 -2.1098746 :EIG00011: -2.1090732 -2.1090729 -2.1087077 -2.1087077 -2.1086291 :EIG00016: -2.1086291 -2.1072413 -2.1072276 -1.3820566 -1.3256733 :EIG00021: -1.1457904 -1.1457904 -1.1418008 -1.1414789 -1.1414789 :EIG00026: -1.1167247 -0.4272973 -0.3423808 -0.0394137 -0.0394137 :EIG00031: -0.0338563 0.0032026 0.0697714 0.0697714 0.1105095 :EIG00036: 0.1569934 0.1959492 0.1959492 0.2387018 0.2829539 :EIG00041: 0.2829539 0.3506245 0.3764742 0.3990139 0.4225954 :EIG00046: 0.4225954 0.4450565 0.4999417 0.6154420 0.6154420 :EIG00051: 0.6699198 0.6776539 0.7194366 0.7197986 0.7793371 :EIG00056: 0.7975995 0.8167669 0.8668499 0.8668499 0.8748249 :EIG00061: 0.8778539 0.8778539 0.9235780 0.9293353 1.0158807 :EIG00066: 1.0246472 1.0246472 1.1679329 1.2417369 1.2549851 :EIG00071: 1.2549851 1.2789077 1.4460289 1.4484263 1.4513445 :EIG00076: 1.4513445 1.4624198 1.4624198 1.5029313 1.5633115 :EIG00081: 1.6045806 1.6794923 1.7254909 1.7284200 1.7284200 :EIG00086: 1.7944981 1.8117836 1.8117836 1.8269663 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181208 0.227202 2.00000000 :BAN00039: 39 0.206557 0.284550 2.00000000 :BAN00040: 40 0.227790 0.285197 2.00000000 :BAN00041: 41 0.262605 0.317342 2.00000000 :BAN00042: 42 0.284817 0.353206 2.00000000 :BAN00043: 43 0.288743 0.388106 2.00000000 :BAN00044: 44 0.291064 0.399021 2.00000000 :BAN00045: 45 0.347926 0.423079 1.91142715 :BAN00046: 46 0.347926 0.423079 1.87319176 :BAN00047: 47 0.377884 0.509108 0.11841545 :BAN00048: 48 0.378083 0.523447 0.09696564 :BAN00049: 49 0.469630 0.615442 0.00000000 :BAN00050: 50 0.469630 0.615442 0.00000000 :BAN00051: 51 0.658930 0.741123 0.00000000 :BAN00052: 52 0.675985 0.760180 0.00000000 :BAN00053: 53 0.716570 0.785638 0.00000000 Energy to separate low and high energystates: -0.11227 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89934 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49475 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059976 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3933 6.4422 6.1893 0.0280 2.1280 4.3142 0.0000 1.3107 1.2551 1.1965 2.4270 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4458 0.0731 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3030 0.1665 0.3791 0.2000 6.1162 0.3309 0.0219 0.2473 :VZZ001: EFG INSIDE SPHERE 1 = 0.974172 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788573 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591310.0137 0.0103 0.5473 1.0440 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0840 -0.3476 0.0107 -0.5228 9.9573 -2.1087 0.0003 -2.3623 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1777 1.5806 0.2039 0.0564 0.3128 0.0101 0.3288 :VZZ002: EFG INSIDE SPHERE 2 = -4.413183 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892928 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0359 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1425 0.0056 -0.9327 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0964 0.0965 0.0800 0.1782 0.1363 0.0089 0.0652 :VZZ003: EFG INSIDE SPHERE 3 = -0.026375 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346765 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3414 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1430 5.3196 0.0073 0.0096 0.1444 0.0019 0.1045 :VZZ004: EFG INSIDE SPHERE 4 = 1.326252 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.912316306 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2388531768 = 26.1682429766 sum_i Sigma_oo(i)*n(i)/2= 81.8838249117 *n/2= 81.8720982114 :EORB -0.681074517698 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.384880067 Ry :2S 001: 2S -59.310197387 Ry :2PP001: 2P* -51.012312123 Ry :2P 001: 2P -50.094897450 Ry :3S 001: 3S -5.978505268 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 619.279 0.000 0.000 -619.279 :1S 002: 1S -860.212078271 Ry :2S 002: 2S -108.345244111 Ry :2PP002: 2P* -96.701693955 Ry :2P 002: 2P -94.014423161 Ry :3S 002: 3S -13.102657954 Ry :3PP002: 3P* -9.191634986 Ry :3P 002: 3P -8.822598689 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.230 0.000 0.000 97.230 :1S 003: 1S -289.310784994 Ry :2S 003: 2S -29.514818611 Ry :2PP003: 2P* -23.843465238 Ry :2P 003: 2P -23.572429535 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777416062 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.972993 0.000000 14883.113936 14889.086930 :RTO002: 2 39.005254 0.000000 34991.542249 35030.547503 :RTO003: 3 61.133721 0.000000 6037.072398 6098.206119 :RTO004: 4 23.386917 0.000000 439.213043 462.599960 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8234470 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0590417 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877130 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929278 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467647 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8271119 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0590335 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877414 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929126 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467566 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000313 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000242 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000143 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000172 :DIS : CHARGE DISTANCE ( 0.0000313 for atom 1 spin 1) 0.0000217 :BIG check (qbig,qrms,qtot) 0.104D-04 0.161D-04 0.217D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95678 DISTAN 0.0000161 :CHARG: CLM CHARGE TOTAL 4.31734 DISTAN 0.0000122 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.473D+01 :INFO : Number of Memory Steps 8 Skipping 457 :INFO : Reduction 0.1820 Expected 0.0967 Next 0.9359 All 0.0863 :INFO : Bounds 0.145D+00 0.200D+00 0.107D+00 0.107D+00 :DIRM : MEMORY 8/8 RESCALE 4.728 RED 0.182 PRED 0.097 NEXT 0.936 :INFO : DMIXM and Projections 0.107D+00 0.936D+00 :DIRP : |BROYD|= 0.400D-04 |PRATT|= 0.299D-04 ANGLE= 11.6 DEGREES :DIRB : |BROYD|= 0.825D-04 |PRATT|= 0.622D-04 ANGLE= 23.3 DEGREES MSEC1 MIXING SCHEME WITH 0.107 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8271119 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0590340 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877384 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929142 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467575 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.908828 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.029 0.000 0.000 175.029 partial forces :FOR003: 3.ATOM 3.063 0.000 0.000 -3.063 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.029 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.063 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.029000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.063000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE941:941. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39259E+00 :EFG001: EFG = 0.93993 *10**21 V / m**2 V20 TOT/SRF= 0.81400 -0.02300 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.46996 0.00000 0.00000 -0.46996 0.00000 0.00000 0.00000 -0.46996 0.00000 0.00000 -0.46996 0.00000 0.00000 0.00000 0.93993 0.00000 0.00000 0.93993 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17751E+00 :EFG002: EFG = -4.42159 *10**21 V / m**2 V20 TOT/SRF= -3.82921 -0.01407 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21079 0.00000 0.00000 2.21079 0.00000 0.00000 0.00000 2.21079 0.00000 0.00000 2.21079 0.00000 0.00000 0.00000 -4.42159 0.00000 0.00000 -4.42159 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10532E+00 :EFG003: EFG = -0.04084 *10**21 V / m**2 V20 TOT/SRF= -0.03537 -0.01067 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02042 0.00000 0.00000 0.02042 0.00000 0.00000 0.00000 0.02042 0.00000 0.00000 0.02042 0.00000 0.00000 0.00000 -0.04084 0.00000 0.00000 -0.04084 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51431E+00 :EFG004: EFG = 1.30676 *10**21 V / m**2 V20 TOT/SRF= 1.13169 -0.01525 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65338 0.00000 0.00000 -0.65338 0.00000 0.00000 0.00000 -0.65338 0.00000 0.00000 -0.65338 0.00000 0.00000 0.00000 1.30676 0.00000 0.00000 1.30676 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 794.339 0.000 0.000 794.339 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.337 0.000 0.000 -100.337 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4152374E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4152374E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3891608E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3891608E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312615E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312615E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105016E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105016E-01 :DEN : DENSITY INTEGRALS = -7306.537702 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51811 0.20494 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28686 -0.51811 -0.76875 v5,v5c,v5x -0.51990 0.20494 -0.72483 :VZERY:v0,v0c,v0x -0.71386 0.00000 -0.71386 v5,v5c,v5x -0.71386 0.00000 -0.71386 :VZERX:v0,v0c,v0x 0.14891 0.74860 -0.59969 v5,v5c,v5x 0.14891 0.74860 -0.59969 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3150 E(BOTTOM)= 0.070 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4904806 -3.4904806 -3.4840881 -3.4840881 -3.4809878 :EIG00006: -3.4795746 -2.5414197 -2.5386743 -2.1100428 -2.1098789 :EIG00011: -2.1090774 -2.1090772 -2.1087120 -2.1087120 -2.1086335 :EIG00016: -2.1086335 -2.1072457 -2.1072320 -1.3820523 -1.3256686 :EIG00021: -1.1457880 -1.1457880 -1.1417984 -1.1414766 -1.1414766 :EIG00026: -1.1167220 -0.4272998 -0.3423829 -0.0394093 -0.0394093 :EIG00031: -0.0338528 0.0032069 0.0697760 0.0697760 0.1105078 :EIG00036: 0.1569913 0.1959472 0.1959472 0.2386988 0.2829517 :EIG00041: 0.2829517 0.3506232 0.3764732 0.3990109 0.4225936 :EIG00046: 0.4225936 0.4450536 0.4999412 0.6154408 0.6154408 :EIG00051: 0.6699193 0.6776549 0.7194352 0.7197995 0.7793390 :EIG00056: 0.7976011 0.8167687 0.8668511 0.8668511 0.8748258 :EIG00061: 0.8778554 0.8778554 0.9235789 0.9293345 1.0158810 :EIG00066: 1.0246464 1.0246464 1.1679328 1.2417359 1.2549846 :EIG00071: 1.2549846 1.2789086 1.4460271 1.4484246 1.4513435 :EIG00076: 1.4513435 1.4624203 1.4624203 1.5029316 1.5633108 :EIG00081: 1.6045811 1.6794932 1.7254910 1.7284197 1.7284197 :EIG00086: 1.7945009 1.8117829 1.8117829 1.8269661 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181206 0.227200 2.00000000 :BAN00039: 39 0.206555 0.284548 2.00000000 :BAN00040: 40 0.227788 0.285195 2.00000000 :BAN00041: 41 0.262603 0.317340 2.00000000 :BAN00042: 42 0.284814 0.353205 2.00000000 :BAN00043: 43 0.288741 0.388105 2.00000000 :BAN00044: 44 0.291062 0.399018 2.00000000 :BAN00045: 45 0.347924 0.423078 1.91142635 :BAN00046: 46 0.347924 0.423078 1.87319348 :BAN00047: 47 0.377882 0.509106 0.11841407 :BAN00048: 48 0.378082 0.523446 0.09696610 :BAN00049: 49 0.469628 0.615441 0.00000000 :BAN00050: 50 0.469628 0.615441 0.00000000 :BAN00051: 51 0.658931 0.741123 0.00000000 :BAN00052: 52 0.675986 0.760180 0.00000000 :BAN00053: 53 0.716569 0.785638 0.00000000 Energy to separate low and high energystates: -0.11227 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89934 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49502 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059385 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3933 6.4423 6.1886 0.0280 2.1281 4.3142 0.0000 1.3053 1.2562 1.1967 2.4304 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4458 0.0731 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3030 0.1667 0.3792 0.1998 6.1155 0.3311 0.0219 0.2472 :VZZ001: EFG INSIDE SPHERE 1 = 1.117783 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788943 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591710.0137 0.0104 0.5472 1.0444 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0840 -0.3476 0.0107 -0.5228 9.9573 -2.1087 0.0003 -2.3623 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1777 1.5810 0.2038 0.0564 0.3130 0.0101 0.3289 :VZZ002: EFG INSIDE SPHERE 2 = -4.377751 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892997 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1839 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1425 0.0056 -0.9327 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0961 0.0965 0.0800 0.1783 0.1363 0.0089 0.0652 :VZZ003: EFG INSIDE SPHERE 3 = -0.025096 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346768 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3414 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1429 5.3196 0.0073 0.0096 0.1444 0.0019 0.1045 :VZZ004: EFG INSIDE SPHERE 4 = 1.325776 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.910365365 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2661516018 = 26.1720865924 sum_i Sigma_oo(i)*n(i)/2= 81.9079707977 *n/2= 81.9003061766 :EORB -0.681208217664 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.384883879 Ry :2S 001: 2S -59.310199170 Ry :2PP001: 2P* -51.012314137 Ry :2P 001: 2P -50.094899445 Ry :3S 001: 3S -5.978507185 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 619.301 0.000 0.000 -619.301 :1S 002: 1S -860.212083617 Ry :2S 002: 2S -108.345249318 Ry :2PP002: 2P* -96.701699185 Ry :2P 002: 2P -94.014428388 Ry :3S 002: 3S -13.102662417 Ry :3PP002: 3P* -9.191639423 Ry :3P 002: 3P -8.822603103 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.266 0.000 0.000 97.266 :1S 003: 1S -289.310781008 Ry :2S 003: 2S -29.514815249 Ry :2PP003: 2P* -23.843461806 Ry :2P 003: 2P -23.572426107 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777408795 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.973368 0.000000 14883.113953 14889.087322 :RTO002: 2 39.005698 0.000000 34991.542389 35030.548087 :RTO003: 3 61.133827 0.000000 6037.072370 6098.206197 :RTO004: 4 23.386901 0.000000 439.213039 462.599940 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8237438 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0584507 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7880836 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929968 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467677 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8271119 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0590340 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877384 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929142 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467575 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004972 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003245 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000629 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000142 :DIS : CHARGE DISTANCE ( 0.0004972 for atom 1 spin 1) 0.0002247 :BIG check (qbig,qrms,qtot) 0.166D-03 0.211D-03 0.225D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95676 DISTAN 0.0002327 :CHARG: CLM CHARGE TOTAL 4.31734 DISTAN 0.0003913 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.462D+01 :INFO : Number of Memory Steps 8 Skipping 458 :INFO : Reduction 24.9254 Expected 0.9359 Next 0.0327 All 29.1407 :INFO : Bounds 0.534D-01 0.200D+00 0.306D+01 0.534D-01 :DIRM : MEMORY 8/8 RESCALE 4.620 RED 24.925 PRED 0.936 NEXT 0.033 :INFO : DMIXM and Projections 0.534D-01 0.327D-01 :DIRP : |BROYD|= 0.321D-04 |PRATT|= 0.212D-03 ANGLE= 69.9 DEGREES :DIRB : |BROYD|= 0.840D-04 |PRATT|= 0.901D-03 ANGLE= 67.1 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8271068 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0590339 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877423 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929133 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467571 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.906953 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.038 0.000 0.000 175.038 partial forces :FOR003: 3.ATOM 3.071 0.000 0.000 -3.071 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.038 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.071 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.038000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.071000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE942:942. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39260E+00 :EFG001: EFG = 0.94082 *10**21 V / m**2 V20 TOT/SRF= 0.81478 -0.02300 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.47041 0.00000 0.00000 -0.47041 0.00000 0.00000 0.00000 -0.47041 0.00000 0.00000 -0.47041 0.00000 0.00000 0.00000 0.94082 0.00000 0.00000 0.94082 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17751E+00 :EFG002: EFG = -4.42114 *10**21 V / m**2 V20 TOT/SRF= -3.82882 -0.01407 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21057 0.00000 0.00000 2.21057 0.00000 0.00000 0.00000 2.21057 0.00000 0.00000 2.21057 0.00000 0.00000 0.00000 -4.42114 0.00000 0.00000 -4.42114 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10531E+00 :EFG003: EFG = -0.04094 *10**21 V / m**2 V20 TOT/SRF= -0.03545 -0.01067 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02047 0.00000 0.00000 0.02047 0.00000 0.00000 0.00000 0.02047 0.00000 0.00000 0.02047 0.00000 0.00000 0.00000 -0.04094 0.00000 0.00000 -0.04094 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51431E+00 :EFG004: EFG = 1.30675 *10**21 V / m**2 V20 TOT/SRF= 1.13167 -0.01525 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65337 0.00000 0.00000 -0.65337 0.00000 0.00000 0.00000 -0.65337 0.00000 0.00000 -0.65337 0.00000 0.00000 0.00000 1.30675 0.00000 0.00000 1.30675 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 794.302 0.000 0.000 794.302 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.319 0.000 0.000 -100.319 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4152477E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4152477E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3891659E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3891659E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312624E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312624E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105015E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105015E-01 :DEN : DENSITY INTEGRALS = -7306.537943 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51811 0.20493 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28686 -0.51811 -0.76875 v5,v5c,v5x -0.51990 0.20493 -0.72483 :VZERY:v0,v0c,v0x -0.71386 0.00000 -0.71386 v5,v5c,v5x -0.71386 0.00000 -0.71386 :VZERX:v0,v0c,v0x 0.14891 0.74860 -0.59969 v5,v5c,v5x 0.14891 0.74860 -0.59969 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3150 E(BOTTOM)= 0.070 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4904780 -3.4904780 -3.4840855 -3.4840855 -3.4809864 :EIG00006: -3.4795732 -2.5414207 -2.5386753 -2.1100394 -2.1098755 :EIG00011: -2.1090740 -2.1090738 -2.1087087 -2.1087087 -2.1086302 :EIG00016: -2.1086302 -2.1072424 -2.1072287 -1.3820544 -1.3256709 :EIG00021: -1.1457890 -1.1457890 -1.1417993 -1.1414776 -1.1414776 :EIG00026: -1.1167232 -0.4272982 -0.3423814 -0.0394114 -0.0394114 :EIG00031: -0.0338545 0.0032048 0.0697738 0.0697738 0.1105087 :EIG00036: 0.1569927 0.1959488 0.1959488 0.2387011 0.2829533 :EIG00041: 0.2829533 0.3506246 0.3764743 0.3990134 0.4225951 :EIG00046: 0.4225951 0.4450562 0.4999417 0.6154420 0.6154420 :EIG00051: 0.6699196 0.6776546 0.7194363 0.7197992 0.7793382 :EIG00056: 0.7976004 0.8167679 0.8668506 0.8668506 0.8748255 :EIG00061: 0.8778548 0.8778548 0.9235786 0.9293351 1.0158811 :EIG00066: 1.0246469 1.0246469 1.1679329 1.2417366 1.2549849 :EIG00071: 1.2549849 1.2789082 1.4460284 1.4484257 1.4513441 :EIG00076: 1.4513441 1.4624203 1.4624203 1.5029316 1.5633112 :EIG00081: 1.6045808 1.6794929 1.7254908 1.7284199 1.7284199 :EIG00086: 1.7944996 1.8117834 1.8117834 1.8269662 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181208 0.227201 2.00000000 :BAN00039: 39 0.206557 0.284549 2.00000000 :BAN00040: 40 0.227789 0.285196 2.00000000 :BAN00041: 41 0.262604 0.317342 2.00000000 :BAN00042: 42 0.284816 0.353206 2.00000000 :BAN00043: 43 0.288743 0.388106 2.00000000 :BAN00044: 44 0.291063 0.399021 2.00000000 :BAN00045: 45 0.347926 0.423079 1.91142719 :BAN00046: 46 0.347926 0.423079 1.87319195 :BAN00047: 47 0.377884 0.509108 0.11841456 :BAN00048: 48 0.378083 0.523447 0.09696631 :BAN00049: 49 0.469629 0.615442 0.00000000 :BAN00050: 50 0.469629 0.615442 0.00000000 :BAN00051: 51 0.658931 0.741123 0.00000000 :BAN00052: 52 0.675986 0.760180 0.00000000 :BAN00053: 53 0.716570 0.785638 0.00000000 Energy to separate low and high energystates: -0.11227 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89934 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49502 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059376 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3933 6.4423 6.1886 0.0280 2.1281 4.3142 0.0000 1.3053 1.2562 1.1967 2.4304 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4458 0.0731 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3030 0.1667 0.3792 0.1998 6.1155 0.3311 0.0219 0.2472 :VZZ001: EFG INSIDE SPHERE 1 = 1.117432 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788942 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591710.0137 0.0104 0.5472 1.0444 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0840 -0.3476 0.0107 -0.5228 9.9573 -2.1087 0.0003 -2.3623 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1777 1.5810 0.2038 0.0564 0.3130 0.0101 0.3289 :VZZ002: EFG INSIDE SPHERE 2 = -4.377814 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892998 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1839 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1425 0.0056 -0.9327 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0961 0.0965 0.0800 0.1783 0.1363 0.0089 0.0652 :VZZ003: EFG INSIDE SPHERE 3 = -0.025105 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346770 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3414 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1429 5.3196 0.0073 0.0096 0.1444 0.0019 0.1045 :VZZ004: EFG INSIDE SPHERE 4 = 1.325752 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.910277593 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2661516018 = 26.1720865924 sum_i Sigma_oo(i)*n(i)/2= 81.9079707977 *n/2= 81.9003061766 :EORB -0.681208217664 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.384881314 Ry :2S 001: 2S -59.310196922 Ry :2PP001: 2P* -51.012311856 Ry :2P 001: 2P -50.094897167 Ry :3S 001: 3S -5.978504957 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 619.270 0.000 0.000 -619.270 :1S 002: 1S -860.212079768 Ry :2S 002: 2S -108.345245570 Ry :2PP002: 2P* -96.701695428 Ry :2P 002: 2P -94.014424632 Ry :3S 002: 3S -13.102658961 Ry :3PP002: 3P* -9.191635984 Ry :3P 002: 3P -8.822599676 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.250 0.000 0.000 97.250 :1S 003: 1S -289.310781718 Ry :2S 003: 2S -29.514816155 Ry :2PP003: 2P* -23.843462690 Ry :2P 003: 2P -23.572426993 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777412260 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.973367 0.000000 14883.113943 14889.087310 :RTO002: 2 39.005653 0.000000 34991.542312 35030.547965 :RTO003: 3 61.133831 0.000000 6037.072379 6098.206210 :RTO004: 4 23.386907 0.000000 439.213041 462.599947 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8237564 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0584423 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7880826 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929981 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467696 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8271068 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0590339 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877423 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929133 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467571 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004983 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003210 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000647 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000170 :DIS : CHARGE DISTANCE ( 0.0004983 for atom 1 spin 1) 0.0002252 :BIG check (qbig,qrms,qtot) 0.166D-03 0.211D-03 0.225D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95677 DISTAN 0.0002319 :CHARG: CLM CHARGE TOTAL 4.31734 DISTAN 0.0003905 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.454D+01 :INFO : Number of Memory Steps 8 Skipping 459 :INFO : Reduction 0.9972 Expected 0.0327 Next 0.0149 All 0.9978 :INFO : Bounds 0.535D-01 0.200D+00 0.672D+01 0.535D-01 :DIRM : MEMORY 8/8 RESCALE 4.537 RED 0.997 PRED 0.033 NEXT 0.015 :INFO : DMIXM and Projections 0.535D-01 0.149D-01 :DIRP : |BROYD|= 0.178D-03 |PRATT|= 0.208D-03 ANGLE= 91.8 DEGREES :DIRB : |BROYD|= 0.350D-03 |PRATT|= 0.901D-03 ANGLE= 96.9 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8271193 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0590385 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877241 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929188 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467590 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.906951 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.032 0.000 0.000 175.032 partial forces :FOR003: 3.ATOM 3.069 0.000 0.000 -3.069 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.032 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.069 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.032000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.069000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE943:943. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39259E+00 :EFG001: EFG = 0.93529 *10**21 V / m**2 V20 TOT/SRF= 0.80998 -0.02301 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.46764 0.00000 0.00000 -0.46764 0.00000 0.00000 0.00000 -0.46764 0.00000 0.00000 -0.46764 0.00000 0.00000 0.00000 0.93529 0.00000 0.00000 0.93529 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17750E+00 :EFG002: EFG = -4.42203 *10**21 V / m**2 V20 TOT/SRF= -3.82959 -0.01407 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21102 0.00000 0.00000 2.21102 0.00000 0.00000 0.00000 2.21102 0.00000 0.00000 2.21102 0.00000 0.00000 0.00000 -4.42203 0.00000 0.00000 -4.42203 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10532E+00 :EFG003: EFG = -0.04024 *10**21 V / m**2 V20 TOT/SRF= -0.03485 -0.01067 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02012 0.00000 0.00000 0.02012 0.00000 0.00000 0.00000 0.02012 0.00000 0.00000 0.02012 0.00000 0.00000 0.00000 -0.04024 0.00000 0.00000 -0.04024 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51432E+00 :EFG004: EFG = 1.30669 *10**21 V / m**2 V20 TOT/SRF= 1.13162 -0.01525 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65334 0.00000 0.00000 -0.65334 0.00000 0.00000 0.00000 -0.65334 0.00000 0.00000 -0.65334 0.00000 0.00000 0.00000 1.30669 0.00000 0.00000 1.30669 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 794.420 0.000 0.000 794.420 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.443 0.000 0.000 -100.443 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4151903E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4151903E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3891324E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3891324E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312554E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312554E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105014E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105014E-01 :DEN : DENSITY INTEGRALS = -7306.537104 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51811 0.20494 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28686 -0.51811 -0.76875 v5,v5c,v5x -0.51989 0.20494 -0.72483 :VZERY:v0,v0c,v0x -0.71386 0.00000 -0.71386 v5,v5c,v5x -0.71386 0.00000 -0.71386 :VZERX:v0,v0c,v0x 0.14891 0.74860 -0.59969 v5,v5c,v5x 0.14891 0.74860 -0.59969 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3150 E(BOTTOM)= 0.070 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4904842 -3.4904842 -3.4840917 -3.4840917 -3.4809857 :EIG00006: -3.4795725 -2.5414156 -2.5386702 -2.1100570 -2.1098931 :EIG00011: -2.1090916 -2.1090914 -2.1087260 -2.1087260 -2.1086475 :EIG00016: -2.1086475 -2.1072597 -2.1072459 -1.3820423 -1.3256578 :EIG00021: -1.1457840 -1.1457840 -1.1417941 -1.1414727 -1.1414727 :EIG00026: -1.1167171 -0.4273062 -0.3423888 -0.0393993 -0.0393993 :EIG00031: -0.0338449 0.0032167 0.0697867 0.0697867 0.1105042 :EIG00036: 0.1569872 0.1959440 0.1959440 0.2386937 0.2829475 :EIG00041: 0.2829475 0.3506229 0.3764728 0.3990063 0.4225909 :EIG00046: 0.4225909 0.4450493 0.4999399 0.6154383 0.6154383 :EIG00051: 0.6699178 0.6776571 0.7194329 0.7198010 0.7793424 :EIG00056: 0.7976041 0.8167717 0.8668530 0.8668530 0.8748268 :EIG00061: 0.8778577 0.8778577 0.9235805 0.9293328 1.0158810 :EIG00066: 1.0246442 1.0246442 1.1679325 1.2417331 1.2549831 :EIG00071: 1.2549831 1.2789093 1.4460227 1.4484200 1.4513414 :EIG00076: 1.4513414 1.4624209 1.4624209 1.5029322 1.5633094 :EIG00081: 1.6045821 1.6794951 1.7254923 1.7284190 1.7284190 :EIG00086: 1.7945068 1.8117810 1.8117810 1.8269664 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181201 0.227195 2.00000000 :BAN00039: 39 0.206552 0.284546 2.00000000 :BAN00040: 40 0.227783 0.285192 2.00000000 :BAN00041: 41 0.262598 0.317336 2.00000000 :BAN00042: 42 0.284811 0.353204 2.00000000 :BAN00043: 43 0.288740 0.388105 2.00000000 :BAN00044: 44 0.291057 0.399013 2.00000000 :BAN00045: 45 0.347923 0.423075 1.91142253 :BAN00046: 46 0.347923 0.423075 1.87319306 :BAN00047: 47 0.377881 0.509104 0.11840899 :BAN00048: 48 0.378080 0.523443 0.09696849 :BAN00049: 49 0.469625 0.615438 0.00000000 :BAN00050: 50 0.469625 0.615438 0.00000000 :BAN00051: 51 0.658933 0.741124 0.00000000 :BAN00052: 52 0.675988 0.760182 0.00000000 :BAN00053: 53 0.716567 0.785640 0.00000000 Energy to separate low and high energystates: -0.11226 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89934 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49502 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059378 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3933 6.4423 6.1886 0.0280 2.1281 4.3142 0.0000 1.3053 1.2563 1.1967 2.4304 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4458 0.0731 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3030 0.1667 0.3792 0.1998 6.1155 0.3311 0.0219 0.2472 :VZZ001: EFG INSIDE SPHERE 1 = 1.119446 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788958 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591710.0137 0.0104 0.5472 1.0444 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0840 -0.3476 0.0107 -0.5228 9.9573 -2.1088 0.0003 -2.3623 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1777 1.5810 0.2038 0.0564 0.3130 0.0101 0.3289 :VZZ002: EFG INSIDE SPHERE 2 = -4.377763 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892995 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1839 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1425 0.0056 -0.9327 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0961 0.0965 0.0800 0.1783 0.1363 0.0089 0.0652 :VZZ003: EFG INSIDE SPHERE 3 = -0.025027 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346759 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3414 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1429 5.3196 0.0074 0.0096 0.1444 0.0019 0.1045 :VZZ004: EFG INSIDE SPHERE 4 = 1.325865 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.910545065 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2661516018 = 26.1720865924 sum_i Sigma_oo(i)*n(i)/2= 81.9079707977 *n/2= 81.9003061766 :EORB -0.681208217664 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.384888806 Ry :2S 001: 2S -59.310198165 Ry :2PP001: 2P* -51.012313760 Ry :2P 001: 2P -50.094899012 Ry :3S 001: 3S -5.978508655 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 619.381 0.000 0.000 -619.381 :1S 002: 1S -860.212099419 Ry :2S 002: 2S -108.345265227 Ry :2PP002: 2P* -96.701715056 Ry :2P 002: 2P -94.014444261 Ry :3S 002: 3S -13.102677058 Ry :3PP002: 3P* -9.191653974 Ry :3P 002: 3P -8.822617591 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.368 0.000 0.000 97.368 :1S 003: 1S -289.310777371 Ry :2S 003: 2S -29.514811214 Ry :2PP003: 2P* -23.843457814 Ry :2P 003: 2P -23.572422114 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777390965 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.973384 0.000000 14883.113994 14889.087379 :RTO002: 2 39.005877 0.000000 34991.542903 35030.548780 :RTO003: 3 61.133817 0.000000 6037.072297 6098.206114 :RTO004: 4 23.386870 0.000000 439.213028 462.599898 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8237492 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0584439 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7880983 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929950 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467590 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8271193 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0590385 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877241 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929188 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467590 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004951 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003465 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000577 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000020 :DIS : CHARGE DISTANCE ( 0.0004951 for atom 1 spin 1) 0.0002253 :BIG check (qbig,qrms,qtot) 0.165D-03 0.215D-03 0.225D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95669 DISTAN 0.0002335 :CHARG: CLM CHARGE TOTAL 4.31734 DISTAN 0.0003923 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.446D+01 :INFO : Number of Memory Steps 8 Skipping 460 :INFO : Reduction 1.0060 Expected 0.0149 Next 0.0148 All 1.0048 :INFO : Bounds 0.533D-01 0.200D+00 0.675D+01 0.533D-01 :DIRM : MEMORY 8/8 RESCALE 4.458 RED 1.006 PRED 0.015 NEXT 0.015 :INFO : DMIXM and Projections 0.533D-01 0.148D-01 :DIRP : |BROYD|= 0.818D-05 |PRATT|= 0.204D-03 ANGLE= 57.2 DEGREES :DIRB : |BROYD|= 0.252D-04 |PRATT|= 0.900D-03 ANGLE= 49.5 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8271187 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0590380 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877253 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929185 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467589 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.906951 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.039 0.000 0.000 175.039 partial forces :FOR003: 3.ATOM 3.075 0.000 0.000 -3.075 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.039 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.075 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.039000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.075000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE944:944. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39259E+00 :EFG001: EFG = 0.93557 *10**21 V / m**2 V20 TOT/SRF= 0.81023 -0.02301 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.46779 0.00000 0.00000 -0.46779 0.00000 0.00000 0.00000 -0.46779 0.00000 0.00000 -0.46779 0.00000 0.00000 0.00000 0.93557 0.00000 0.00000 0.93557 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17750E+00 :EFG002: EFG = -4.42191 *10**21 V / m**2 V20 TOT/SRF= -3.82949 -0.01407 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21096 0.00000 0.00000 2.21096 0.00000 0.00000 0.00000 2.21096 0.00000 0.00000 2.21096 0.00000 0.00000 0.00000 -4.42191 0.00000 0.00000 -4.42191 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10532E+00 :EFG003: EFG = -0.04027 *10**21 V / m**2 V20 TOT/SRF= -0.03487 -0.01067 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02013 0.00000 0.00000 0.02013 0.00000 0.00000 0.00000 0.02013 0.00000 0.00000 0.02013 0.00000 0.00000 0.00000 -0.04027 0.00000 0.00000 -0.04027 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51432E+00 :EFG004: EFG = 1.30668 *10**21 V / m**2 V20 TOT/SRF= 1.13162 -0.01525 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65334 0.00000 0.00000 -0.65334 0.00000 0.00000 0.00000 -0.65334 0.00000 0.00000 -0.65334 0.00000 0.00000 0.00000 1.30668 0.00000 0.00000 1.30668 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 794.412 0.000 0.000 794.412 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.436 0.000 0.000 -100.436 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4151921E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4151921E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3891334E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3891334E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312555E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312555E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105014E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105014E-01 :DEN : DENSITY INTEGRALS = -7306.537143 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51811 0.20494 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28686 -0.51811 -0.76875 v5,v5c,v5x -0.51989 0.20494 -0.72483 :VZERY:v0,v0c,v0x -0.71386 0.00000 -0.71386 v5,v5c,v5x -0.71386 0.00000 -0.71386 :VZERX:v0,v0c,v0x 0.14891 0.74860 -0.59969 v5,v5c,v5x 0.14891 0.74860 -0.59969 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3150 E(BOTTOM)= 0.070 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4904839 -3.4904839 -3.4840913 -3.4840913 -3.4809860 :EIG00006: -3.4795728 -2.5414159 -2.5386706 -2.1100559 -2.1098921 :EIG00011: -2.1090906 -2.1090903 -2.1087250 -2.1087250 -2.1086465 :EIG00016: -2.1086465 -2.1072587 -2.1072450 -1.3820428 -1.3256583 :EIG00021: -1.1457844 -1.1457844 -1.1417945 -1.1414730 -1.1414730 :EIG00026: -1.1167175 -0.4273058 -0.3423884 -0.0393998 -0.0393998 :EIG00031: -0.0338452 0.0032162 0.0697861 0.0697861 0.1105043 :EIG00036: 0.1569874 0.1959441 0.1959441 0.2386941 0.2829477 :EIG00041: 0.2829477 0.3506228 0.3764728 0.3990066 0.4225910 :EIG00046: 0.4225910 0.4450496 0.4999400 0.6154385 0.6154385 :EIG00051: 0.6699179 0.6776570 0.7194330 0.7198010 0.7793421 :EIG00056: 0.7976039 0.8167714 0.8668528 0.8668528 0.8748268 :EIG00061: 0.8778575 0.8778575 0.9235804 0.9293328 1.0158809 :EIG00066: 1.0246443 1.0246443 1.1679325 1.2417333 1.2549832 :EIG00071: 1.2549832 1.2789093 1.4460230 1.4484202 1.4513414 :EIG00076: 1.4513414 1.4624209 1.4624209 1.5029321 1.5633094 :EIG00081: 1.6045820 1.6794950 1.7254922 1.7284190 1.7284190 :EIG00086: 1.7945065 1.8117811 1.8117811 1.8269663 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181201 0.227196 2.00000000 :BAN00039: 39 0.206552 0.284546 2.00000000 :BAN00040: 40 0.227784 0.285193 2.00000000 :BAN00041: 41 0.262598 0.317336 2.00000000 :BAN00042: 42 0.284811 0.353204 2.00000000 :BAN00043: 43 0.288740 0.388105 2.00000000 :BAN00044: 44 0.291058 0.399014 2.00000000 :BAN00045: 45 0.347923 0.423075 1.91142289 :BAN00046: 46 0.347923 0.423075 1.87319296 :BAN00047: 47 0.377881 0.509104 0.11840913 :BAN00048: 48 0.378080 0.523443 0.09696814 :BAN00049: 49 0.469625 0.615438 0.00000000 :BAN00050: 50 0.469625 0.615438 0.00000000 :BAN00051: 51 0.658933 0.741124 0.00000000 :BAN00052: 52 0.675988 0.760182 0.00000000 :BAN00053: 53 0.716567 0.785640 0.00000000 Energy to separate low and high energystates: -0.11226 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89934 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49502 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059378 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3933 6.4423 6.1886 0.0280 2.1281 4.3142 0.0000 1.3053 1.2563 1.1967 2.4304 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4458 0.0731 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3030 0.1667 0.3792 0.1998 6.1155 0.3311 0.0219 0.2472 :VZZ001: EFG INSIDE SPHERE 1 = 1.119262 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788957 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591710.0137 0.0104 0.5472 1.0444 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0840 -0.3476 0.0107 -0.5228 9.9573 -2.1088 0.0003 -2.3623 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1777 1.5810 0.2038 0.0564 0.3130 0.0101 0.3289 :VZZ002: EFG INSIDE SPHERE 2 = -4.377759 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892995 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1839 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1425 0.0056 -0.9327 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0961 0.0965 0.0800 0.1783 0.1363 0.0089 0.0652 :VZZ003: EFG INSIDE SPHERE 3 = -0.025026 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346759 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3414 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1429 5.3196 0.0074 0.0096 0.1444 0.0019 0.1045 :VZZ004: EFG INSIDE SPHERE 4 = 1.325860 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999990 :SUM : SUM OF EIGENVALUES = -107.910532596 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2661516018 = 26.1720865924 sum_i Sigma_oo(i)*n(i)/2= 81.9079707977 *n/2= 81.9003061766 :EORB -0.681208217664 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.384888689 Ry :2S 001: 2S -59.310198036 Ry :2PP001: 2P* -51.012313631 Ry :2P 001: 2P -50.094898883 Ry :3S 001: 3S -5.978508533 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 619.374 0.000 0.000 -619.374 :1S 002: 1S -860.212098068 Ry :2S 002: 2S -108.345263996 Ry :2PP002: 2P* -96.701713806 Ry :2P 002: 2P -94.014443015 Ry :3S 002: 3S -13.102676015 Ry :3PP002: 3P* -9.191652934 Ry :3P 002: 3P -8.822616556 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.363 0.000 0.000 97.363 :1S 003: 1S -289.310778300 Ry :2S 003: 2S -29.514811906 Ry :2PP003: 2P* -23.843458533 Ry :2P 003: 2P -23.572422831 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777391926 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.973385 0.000000 14883.113992 14889.087378 :RTO002: 2 39.005862 0.000000 34991.542885 35030.548747 :RTO003: 3 61.133820 0.000000 6037.072301 6098.206121 :RTO004: 4 23.386872 0.000000 439.213028 462.599900 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8237489 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0584443 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7880969 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929951 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467595 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8271187 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0590380 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877253 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929185 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467589 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004943 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003443 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000581 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000018 :DIS : CHARGE DISTANCE ( 0.0004943 for atom 1 spin 1) 0.0002246 :BIG check (qbig,qrms,qtot) 0.165D-03 0.214D-03 0.225D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95669 DISTAN 0.0002332 :CHARG: CLM CHARGE TOTAL 4.31734 DISTAN 0.0003918 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.438D+01 :INFO : Number of Memory Steps 8 Skipping 461 :INFO : Reduction 0.9986 Expected 0.0148 Next 0.0145 All 0.9988 :INFO : Bounds 0.533D-01 0.200D+00 0.692D+01 0.533D-01 :DIRM : MEMORY 8/8 RESCALE 4.380 RED 0.999 PRED 0.015 NEXT 0.014 :INFO : DMIXM and Projections 0.533D-01 0.145D-01 :DIRP : |BROYD|= 0.234D-04 |PRATT|= 0.201D-03 ANGLE= 123.5 DEGREES :DIRB : |BROYD|= 0.740D-04 |PRATT|= 0.899D-03 ANGLE= 138.4 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8271165 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0590393 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877244 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929187 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467593 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.906952 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.038 0.000 0.000 175.038 partial forces :FOR003: 3.ATOM 3.073 0.000 0.000 -3.073 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.038 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.073 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.038000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.073000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE945:945. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39259E+00 :EFG001: EFG = 0.93562 *10**21 V / m**2 V20 TOT/SRF= 0.81027 -0.02301 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.46781 0.00000 0.00000 -0.46781 0.00000 0.00000 0.00000 -0.46781 0.00000 0.00000 -0.46781 0.00000 0.00000 0.00000 0.93562 0.00000 0.00000 0.93562 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17750E+00 :EFG002: EFG = -4.42209 *10**21 V / m**2 V20 TOT/SRF= -3.82964 -0.01407 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21104 0.00000 0.00000 2.21104 0.00000 0.00000 0.00000 2.21104 0.00000 0.00000 2.21104 0.00000 0.00000 0.00000 -4.42209 0.00000 0.00000 -4.42209 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10532E+00 :EFG003: EFG = -0.04033 *10**21 V / m**2 V20 TOT/SRF= -0.03493 -0.01067 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02017 0.00000 0.00000 0.02017 0.00000 0.00000 0.00000 0.02017 0.00000 0.00000 0.02017 0.00000 0.00000 0.00000 -0.04033 0.00000 0.00000 -0.04033 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51432E+00 :EFG004: EFG = 1.30670 *10**21 V / m**2 V20 TOT/SRF= 1.13164 -0.01525 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65335 0.00000 0.00000 -0.65335 0.00000 0.00000 0.00000 -0.65335 0.00000 0.00000 -0.65335 0.00000 0.00000 0.00000 1.30670 0.00000 0.00000 1.30670 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 794.421 0.000 0.000 794.421 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.441 0.000 0.000 -100.441 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4151995E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4151995E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3891374E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3891374E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312564E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312564E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105013E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105013E-01 :DEN : DENSITY INTEGRALS = -7306.537191 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51811 0.20494 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28686 -0.51811 -0.76875 v5,v5c,v5x -0.51989 0.20494 -0.72483 :VZERY:v0,v0c,v0x -0.71386 0.00000 -0.71386 v5,v5c,v5x -0.71386 0.00000 -0.71386 :VZERX:v0,v0c,v0x 0.14891 0.74860 -0.59969 v5,v5c,v5x 0.14891 0.74860 -0.59969 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3150 E(BOTTOM)= 0.070 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4904837 -3.4904837 -3.4840912 -3.4840912 -3.4809845 :EIG00006: -3.4795713 -2.5414151 -2.5386697 -2.1100565 -2.1098927 :EIG00011: -2.1090912 -2.1090909 -2.1087256 -2.1087256 -2.1086471 :EIG00016: -2.1086471 -2.1072593 -2.1072455 -1.3820427 -1.3256583 :EIG00021: -1.1457836 -1.1457836 -1.1417938 -1.1414722 -1.1414722 :EIG00026: -1.1167169 -0.4273058 -0.3423886 -0.0393998 -0.0393998 :EIG00031: -0.0338453 0.0032162 0.0697862 0.0697862 0.1105047 :EIG00036: 0.1569877 0.1959446 0.1959446 0.2386943 0.2829480 :EIG00041: 0.2829480 0.3506238 0.3764735 0.3990068 0.4225916 :EIG00046: 0.4225916 0.4450497 0.4999399 0.6154386 0.6154386 :EIG00051: 0.6699179 0.6776572 0.7194331 0.7198010 0.7793425 :EIG00056: 0.7976042 0.8167719 0.8668532 0.8668532 0.8748270 :EIG00061: 0.8778579 0.8778579 0.9235806 0.9293335 1.0158815 :EIG00066: 1.0246444 1.0246444 1.1679326 1.2417333 1.2549833 :EIG00071: 1.2549833 1.2789095 1.4460230 1.4484204 1.4513418 :EIG00076: 1.4513418 1.4624209 1.4624209 1.5029323 1.5633097 :EIG00081: 1.6045821 1.6794951 1.7254922 1.7284191 1.7284191 :EIG00086: 1.7945065 1.8117811 1.8117811 1.8269665 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181202 0.227196 2.00000000 :BAN00039: 39 0.206552 0.284547 2.00000000 :BAN00040: 40 0.227784 0.285193 2.00000000 :BAN00041: 41 0.262599 0.317337 2.00000000 :BAN00042: 42 0.284812 0.353205 2.00000000 :BAN00043: 43 0.288740 0.388105 2.00000000 :BAN00044: 44 0.291058 0.399014 2.00000000 :BAN00045: 45 0.347923 0.423076 1.91141976 :BAN00046: 46 0.347923 0.423076 1.87318904 :BAN00047: 47 0.377882 0.509105 0.11840614 :BAN00048: 48 0.378081 0.523443 0.09696728 :BAN00049: 49 0.469626 0.615439 0.00000000 :BAN00050: 50 0.469626 0.615439 0.00000000 :BAN00051: 51 0.658933 0.741124 0.00000000 :BAN00052: 52 0.675988 0.760182 0.00000000 :BAN00053: 53 0.716567 0.785640 0.00000000 Energy to separate low and high energystates: -0.11226 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89934 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49502 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059373 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3933 6.4423 6.1886 0.0280 2.1281 4.3142 0.0000 1.3053 1.2563 1.1967 2.4304 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4458 0.0731 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3030 0.1667 0.3792 0.1998 6.1155 0.3311 0.0219 0.2472 :VZZ001: EFG INSIDE SPHERE 1 = 1.119650 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788959 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591710.0137 0.0104 0.5472 1.0444 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0840 -0.3476 0.0107 -0.5228 9.9573 -2.1088 0.0003 -2.3623 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1777 1.5810 0.2038 0.0564 0.3130 0.0101 0.3289 :VZZ002: EFG INSIDE SPHERE 2 = -4.377794 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892995 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1839 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1425 0.0056 -0.9327 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0961 0.0965 0.0800 0.1783 0.1363 0.0089 0.0652 :VZZ003: EFG INSIDE SPHERE 3 = -0.025045 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346759 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3414 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1429 5.3196 0.0074 0.0096 0.1444 0.0019 0.1045 :VZZ004: EFG INSIDE SPHERE 4 = 1.325859 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.910514666 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2661516018 = 26.1720865924 sum_i Sigma_oo(i)*n(i)/2= 81.9079707977 *n/2= 81.9003061766 :EORB -0.681208217664 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.384887353 Ry :2S 001: 2S -59.310197979 Ry :2PP001: 2P* -51.012313445 Ry :2P 001: 2P -50.094898709 Ry :3S 001: 3S -5.978507955 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 619.378 0.000 0.000 -619.378 :1S 002: 1S -860.212099953 Ry :2S 002: 2S -108.345265279 Ry :2PP002: 2P* -96.701715190 Ry :2P 002: 2P -94.014444385 Ry :3S 002: 3S -13.102676620 Ry :3PP002: 3P* -9.191653544 Ry :3P 002: 3P -8.822617161 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.361 0.000 0.000 97.361 :1S 003: 1S -289.310774289 Ry :2S 003: 2S -29.514809340 Ry :2PP003: 2P* -23.843455804 Ry :2P 003: 2P -23.572420112 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777391608 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.973378 0.000000 14883.113991 14889.087369 :RTO002: 2 39.005875 0.000000 34991.542835 35030.548709 :RTO003: 3 61.133809 0.000000 6037.072298 6098.206107 :RTO004: 4 23.386870 0.000000 439.213028 462.599899 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8237546 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0584392 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7880998 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929950 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467595 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8271165 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0590393 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877244 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929187 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467593 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004987 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003480 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000580 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000020 :DIS : CHARGE DISTANCE ( 0.0004987 for atom 1 spin 1) 0.0002267 :BIG check (qbig,qrms,qtot) 0.166D-03 0.216D-03 0.227D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95670 DISTAN 0.0002342 :CHARG: CLM CHARGE TOTAL 4.31734 DISTAN 0.0003934 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.431D+01 :INFO : Number of Memory Steps 8 Skipping 462 :INFO : Reduction 1.0042 Expected 0.0145 Next 0.0145 All 1.0040 :INFO : Bounds 0.531D-01 0.200D+00 0.692D+01 0.531D-01 :DIRM : MEMORY 8/8 RESCALE 4.306 RED 1.004 PRED 0.014 NEXT 0.014 :INFO : DMIXM and Projections 0.531D-01 0.145D-01 :DIRP : |BROYD|= 0.975D-05 |PRATT|= 0.197D-03 ANGLE= 62.3 DEGREES :DIRB : |BROYD|= 0.326D-04 |PRATT|= 0.898D-03 ANGLE= 40.5 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8271176 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0590392 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877247 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929185 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467587 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.906950 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.043 0.000 0.000 175.043 partial forces :FOR003: 3.ATOM 3.080 0.000 0.000 -3.080 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.043 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.080 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.043000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.080000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE946:946. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39259E+00 :EFG001: EFG = 0.93566 *10**21 V / m**2 V20 TOT/SRF= 0.81031 -0.02300 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.46783 0.00000 0.00000 -0.46783 0.00000 0.00000 0.00000 -0.46783 0.00000 0.00000 -0.46783 0.00000 0.00000 0.00000 0.93566 0.00000 0.00000 0.93566 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17750E+00 :EFG002: EFG = -4.42209 *10**21 V / m**2 V20 TOT/SRF= -3.82965 -0.01407 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21105 0.00000 0.00000 2.21105 0.00000 0.00000 0.00000 2.21105 0.00000 0.00000 2.21105 0.00000 0.00000 0.00000 -4.42209 0.00000 0.00000 -4.42209 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10532E+00 :EFG003: EFG = -0.04030 *10**21 V / m**2 V20 TOT/SRF= -0.03490 -0.01067 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02015 0.00000 0.00000 0.02015 0.00000 0.00000 0.00000 0.02015 0.00000 0.00000 0.02015 0.00000 0.00000 0.00000 -0.04030 0.00000 0.00000 -0.04030 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51432E+00 :EFG004: EFG = 1.30670 *10**21 V / m**2 V20 TOT/SRF= 1.13164 -0.01525 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65335 0.00000 0.00000 -0.65335 0.00000 0.00000 0.00000 -0.65335 0.00000 0.00000 -0.65335 0.00000 0.00000 0.00000 1.30670 0.00000 0.00000 1.30670 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 794.402 0.000 0.000 794.402 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.430 0.000 0.000 -100.430 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4151956E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4151956E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3891362E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3891362E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312561E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312561E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105014E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105014E-01 :DEN : DENSITY INTEGRALS = -7306.537238 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51811 0.20494 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28686 -0.51811 -0.76875 v5,v5c,v5x -0.51989 0.20494 -0.72483 :VZERY:v0,v0c,v0x -0.71386 0.00000 -0.71386 v5,v5c,v5x -0.71386 0.00000 -0.71386 :VZERX:v0,v0c,v0x 0.14891 0.74860 -0.59969 v5,v5c,v5x 0.14891 0.74860 -0.59969 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3150 E(BOTTOM)= 0.070 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4904825 -3.4904825 -3.4840899 -3.4840899 -3.4809841 :EIG00006: -3.4795709 -2.5414160 -2.5386707 -2.1100556 -2.1098917 :EIG00011: -2.1090902 -2.1090900 -2.1087246 -2.1087246 -2.1086461 :EIG00016: -2.1086461 -2.1072583 -2.1072446 -1.3820441 -1.3256597 :EIG00021: -1.1457845 -1.1457845 -1.1417946 -1.1414731 -1.1414731 :EIG00026: -1.1167178 -0.4273051 -0.3423880 -0.0394011 -0.0394011 :EIG00031: -0.0338463 0.0032149 0.0697848 0.0697848 0.1105051 :EIG00036: 0.1569884 0.1959453 0.1959453 0.2386955 0.2829488 :EIG00041: 0.2829488 0.3506243 0.3764738 0.3990081 0.4225923 :EIG00046: 0.4225923 0.4450510 0.4999401 0.6154390 0.6154390 :EIG00051: 0.6699181 0.6776569 0.7194337 0.7198008 0.7793417 :EIG00056: 0.7976037 0.8167711 0.8668528 0.8668528 0.8748266 :EIG00061: 0.8778574 0.8778574 0.9235802 0.9293337 1.0158812 :EIG00066: 1.0246446 1.0246446 1.1679327 1.2417336 1.2549834 :EIG00071: 1.2549834 1.2789090 1.4460236 1.4484208 1.4513421 :EIG00076: 1.4513421 1.4624207 1.4624207 1.5029322 1.5633099 :EIG00081: 1.6045820 1.6794949 1.7254924 1.7284192 1.7284192 :EIG00086: 1.7945056 1.8117813 1.8117813 1.8269667 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181202 0.227196 2.00000000 :BAN00039: 39 0.206553 0.284547 2.00000000 :BAN00040: 40 0.227785 0.285193 2.00000000 :BAN00041: 41 0.262599 0.317338 2.00000000 :BAN00042: 42 0.284813 0.353206 2.00000000 :BAN00043: 43 0.288741 0.388106 2.00000000 :BAN00044: 44 0.291058 0.399015 2.00000000 :BAN00045: 45 0.347924 0.423076 1.91142410 :BAN00046: 46 0.347924 0.423076 1.87319403 :BAN00047: 47 0.377883 0.509105 0.11841156 :BAN00048: 48 0.378082 0.523444 0.09697032 :BAN00049: 49 0.469627 0.615439 0.00000000 :BAN00050: 50 0.469627 0.615439 0.00000000 :BAN00051: 51 0.658933 0.741124 0.00000000 :BAN00052: 52 0.675988 0.760182 0.00000000 :BAN00053: 53 0.716568 0.785640 0.00000000 Energy to separate low and high energystates: -0.11226 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89934 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49502 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059369 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3933 6.4423 6.1886 0.0280 2.1281 4.3142 0.0000 1.3053 1.2563 1.1967 2.4304 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4458 0.0731 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3030 0.1667 0.3792 0.1998 6.1155 0.3311 0.0219 0.2472 :VZZ001: EFG INSIDE SPHERE 1 = 1.119410 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788959 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591710.0137 0.0104 0.5472 1.0444 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0840 -0.3476 0.0107 -0.5228 9.9573 -2.1088 0.0003 -2.3623 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1777 1.5810 0.2038 0.0564 0.3130 0.0101 0.3289 :VZZ002: EFG INSIDE SPHERE 2 = -4.377813 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892996 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1839 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1425 0.0056 -0.9327 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0961 0.0965 0.0800 0.1783 0.1363 0.0089 0.0652 :VZZ003: EFG INSIDE SPHERE 3 = -0.025041 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346761 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3414 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1429 5.3196 0.0074 0.0096 0.1444 0.0019 0.1045 :VZZ004: EFG INSIDE SPHERE 4 = 1.325844 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.910498833 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2661516018 = 26.1720865924 sum_i Sigma_oo(i)*n(i)/2= 81.9079707977 *n/2= 81.9003061766 :EORB -0.681208217664 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.384886318 Ry :2S 001: 2S -59.310196713 Ry :2PP001: 2P* -51.012312197 Ry :2P 001: 2P -50.094897459 Ry :3S 001: 3S -5.978507009 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 619.369 0.000 0.000 -619.369 :1S 002: 1S -860.212098169 Ry :2S 002: 2S -108.345263779 Ry :2PP002: 2P* -96.701713639 Ry :2P 002: 2P -94.014442840 Ry :3S 002: 3S -13.102675618 Ry :3PP002: 3P* -9.191652544 Ry :3P 002: 3P -8.822616167 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.357 0.000 0.000 97.357 :1S 003: 1S -289.310776460 Ry :2S 003: 2S -29.514810956 Ry :2PP003: 2P* -23.843457483 Ry :2P 003: 2P -23.572421787 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777393704 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.973375 0.000000 14883.113980 14889.087355 :RTO002: 2 39.005862 0.000000 34991.542839 35030.548701 :RTO003: 3 61.133815 0.000000 6037.072298 6098.206114 :RTO004: 4 23.386874 0.000000 439.213029 462.599903 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8237593 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0584350 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7880997 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929958 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467606 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8271176 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0590392 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877247 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929185 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467587 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005000 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003478 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000586 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000022 :DIS : CHARGE DISTANCE ( 0.0005000 for atom 1 spin 1) 0.0002272 :BIG check (qbig,qrms,qtot) 0.167D-03 0.216D-03 0.227D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95670 DISTAN 0.0002339 :CHARG: CLM CHARGE TOTAL 4.31734 DISTAN 0.0003927 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.424D+01 :INFO : Number of Memory Steps 8 Skipping 463 :INFO : Reduction 0.9985 Expected 0.0145 Next 0.0141 All 0.9984 :INFO : Bounds 0.532D-01 0.200D+00 0.709D+01 0.532D-01 :DIRM : MEMORY 8/8 RESCALE 4.235 RED 0.998 PRED 0.014 NEXT 0.014 :INFO : DMIXM and Projections 0.532D-01 0.141D-01 :DIRP : |BROYD|= 0.847D-05 |PRATT|= 0.194D-03 ANGLE= 109.1 DEGREES :DIRB : |BROYD|= 0.403D-04 |PRATT|= 0.897D-03 ANGLE= 131.2 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8271149 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0590400 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877248 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929187 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467591 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.906949 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.033 0.000 0.000 175.033 partial forces :FOR003: 3.ATOM 3.073 0.000 0.000 -3.073 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.033 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.073 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.033000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.073000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE947:947. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39259E+00 :EFG001: EFG = 0.93551 *10**21 V / m**2 V20 TOT/SRF= 0.81018 -0.02301 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.46776 0.00000 0.00000 -0.46776 0.00000 0.00000 0.00000 -0.46776 0.00000 0.00000 -0.46776 0.00000 0.00000 0.00000 0.93551 0.00000 0.00000 0.93551 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17750E+00 :EFG002: EFG = -4.42199 *10**21 V / m**2 V20 TOT/SRF= -3.82955 -0.01407 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21099 0.00000 0.00000 2.21099 0.00000 0.00000 0.00000 2.21099 0.00000 0.00000 2.21099 0.00000 0.00000 0.00000 -4.42199 0.00000 0.00000 -4.42199 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10532E+00 :EFG003: EFG = -0.04032 *10**21 V / m**2 V20 TOT/SRF= -0.03492 -0.01067 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02016 0.00000 0.00000 0.02016 0.00000 0.00000 0.00000 0.02016 0.00000 0.00000 0.02016 0.00000 0.00000 0.00000 -0.04032 0.00000 0.00000 -0.04032 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51432E+00 :EFG004: EFG = 1.30669 *10**21 V / m**2 V20 TOT/SRF= 1.13163 -0.01525 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65335 0.00000 0.00000 -0.65335 0.00000 0.00000 0.00000 -0.65335 0.00000 0.00000 -0.65335 0.00000 0.00000 0.00000 1.30669 0.00000 0.00000 1.30669 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 794.407 0.000 0.000 794.407 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.438 0.000 0.000 -100.438 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4151994E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4151994E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3891363E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3891363E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312563E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312563E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105013E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105013E-01 :DEN : DENSITY INTEGRALS = -7306.537265 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51811 0.20494 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28686 -0.51811 -0.76875 v5,v5c,v5x -0.51989 0.20494 -0.72483 :VZERY:v0,v0c,v0x -0.71386 0.00000 -0.71386 v5,v5c,v5x -0.71386 0.00000 -0.71386 :VZERX:v0,v0c,v0x 0.14891 0.74860 -0.59969 v5,v5c,v5x 0.14891 0.74860 -0.59969 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3150 E(BOTTOM)= 0.070 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4904824 -3.4904824 -3.4840899 -3.4840899 -3.4809830 :EIG00006: -3.4795698 -2.5414155 -2.5386702 -2.1100560 -2.1098921 :EIG00011: -2.1090906 -2.1090904 -2.1087251 -2.1087251 -2.1086465 :EIG00016: -2.1086465 -2.1072587 -2.1072450 -1.3820434 -1.3256590 :EIG00021: -1.1457841 -1.1457841 -1.1417942 -1.1414727 -1.1414727 :EIG00026: -1.1167173 -0.4273054 -0.3423882 -0.0394005 -0.0394005 :EIG00031: -0.0338458 0.0032156 0.0697855 0.0697855 0.1105051 :EIG00036: 0.1569882 0.1959455 0.1959455 0.2386954 0.2829488 :EIG00041: 0.2829488 0.3506250 0.3764743 0.3990079 0.4225925 :EIG00046: 0.4225925 0.4450509 0.4999401 0.6154392 0.6154392 :EIG00051: 0.6699180 0.6776572 0.7194336 0.7198010 0.7793421 :EIG00056: 0.7976039 0.8167715 0.8668530 0.8668530 0.8748268 :EIG00061: 0.8778577 0.8778577 0.9235804 0.9293338 1.0158815 :EIG00066: 1.0246445 1.0246445 1.1679327 1.2417335 1.2549833 :EIG00071: 1.2549833 1.2789092 1.4460235 1.4484206 1.4513420 :EIG00076: 1.4513420 1.4624209 1.4624209 1.5029324 1.5633099 :EIG00081: 1.6045821 1.6794951 1.7254923 1.7284192 1.7284192 :EIG00086: 1.7945060 1.8117812 1.8117812 1.8269667 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181202 0.227196 2.00000000 :BAN00039: 39 0.206553 0.284548 2.00000000 :BAN00040: 40 0.227785 0.285193 2.00000000 :BAN00041: 41 0.262599 0.317338 2.00000000 :BAN00042: 42 0.284813 0.353206 2.00000000 :BAN00043: 43 0.288741 0.388106 2.00000000 :BAN00044: 44 0.291058 0.399015 2.00000000 :BAN00045: 45 0.347924 0.423077 1.91142359 :BAN00046: 46 0.347924 0.423077 1.87319399 :BAN00047: 47 0.377883 0.509105 0.11841121 :BAN00048: 48 0.378083 0.523444 0.09697120 :BAN00049: 49 0.469627 0.615439 0.00000000 :BAN00050: 50 0.469627 0.615439 0.00000000 :BAN00051: 51 0.658933 0.741124 0.00000000 :BAN00052: 52 0.675988 0.760182 0.00000000 :BAN00053: 53 0.716568 0.785640 0.00000000 Energy to separate low and high energystates: -0.11226 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89934 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49502 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059366 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3933 6.4423 6.1886 0.0280 2.1281 4.3142 0.0000 1.3053 1.2563 1.1967 2.4304 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4458 0.0731 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3030 0.1667 0.3792 0.1998 6.1155 0.3311 0.0219 0.2472 :VZZ001: EFG INSIDE SPHERE 1 = 1.119734 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788961 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591710.0137 0.0104 0.5472 1.0444 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0840 -0.3476 0.0107 -0.5228 9.9573 -2.1088 0.0003 -2.3623 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1777 1.5810 0.2038 0.0564 0.3130 0.0101 0.3289 :VZZ002: EFG INSIDE SPHERE 2 = -4.377836 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892996 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1839 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1425 0.0056 -0.9327 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0961 0.0965 0.0800 0.1783 0.1363 0.0089 0.0652 :VZZ003: EFG INSIDE SPHERE 3 = -0.025045 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346760 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3414 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1429 5.3196 0.0074 0.0096 0.1444 0.0019 0.1045 :VZZ004: EFG INSIDE SPHERE 4 = 1.325849 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.910483661 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2661516018 = 26.1720865924 sum_i Sigma_oo(i)*n(i)/2= 81.9079707977 *n/2= 81.9003061766 :EORB -0.681208217664 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.384886147 Ry :2S 001: 2S -59.310196406 Ry :2PP001: 2P* -51.012311912 Ry :2P 001: 2P -50.094897172 Ry :3S 001: 3S -5.978506566 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 619.370 0.000 0.000 -619.370 :1S 002: 1S -860.212099139 Ry :2S 002: 2S -108.345264563 Ry :2PP002: 2P* -96.701714457 Ry :2P 002: 2P -94.014443654 Ry :3S 002: 3S -13.102676067 Ry :3PP002: 3P* -9.191652992 Ry :3P 002: 3P -8.822616611 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.360 0.000 0.000 97.360 :1S 003: 1S -289.310774782 Ry :2S 003: 2S -29.514809821 Ry :2PP003: 2P* -23.843456287 Ry :2P 003: 2P -23.572420594 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777392532 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.973375 0.000000 14883.113997 14889.087373 :RTO002: 2 39.005868 0.000000 34991.542850 35030.548718 :RTO003: 3 61.133811 0.000000 6037.072298 6098.206109 :RTO004: 4 23.386872 0.000000 439.213028 462.599900 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8237638 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0584318 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7881012 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929958 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467601 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8271149 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0590400 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877248 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929187 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467591 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005008 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003490 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000586 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000020 :DIS : CHARGE DISTANCE ( 0.0005008 for atom 1 spin 1) 0.0002276 :BIG check (qbig,qrms,qtot) 0.167D-03 0.217D-03 0.228D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95670 DISTAN 0.0002341 :CHARG: CLM CHARGE TOTAL 4.31734 DISTAN 0.0003935 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.417D+01 :INFO : Number of Memory Steps 8 Skipping 464 :INFO : Reduction 1.0016 Expected 0.0141 Next 0.0155 All 1.0020 :INFO : Bounds 0.531D-01 0.200D+00 0.645D+01 0.531D-01 :DIRM : MEMORY 8/8 RESCALE 4.168 RED 1.002 PRED 0.014 NEXT 0.016 :INFO : DMIXM and Projections 0.531D-01 0.155D-01 :DIRP : |BROYD|= 0.433D-04 |PRATT|= 0.191D-03 ANGLE= 15.8 DEGREES :DIRB : |BROYD|= 0.228D-03 |PRATT|= 0.897D-03 ANGLE= 13.1 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8271169 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0590370 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877264 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929188 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467594 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.906948 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.037 0.000 0.000 175.037 partial forces :FOR003: 3.ATOM 3.078 0.000 0.000 -3.078 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.037 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.078 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.037000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.078000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE948:948. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39259E+00 :EFG001: EFG = 0.93684 *10**21 V / m**2 V20 TOT/SRF= 0.81133 -0.02300 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.46842 0.00000 0.00000 -0.46842 0.00000 0.00000 0.00000 -0.46842 0.00000 0.00000 -0.46842 0.00000 0.00000 0.00000 0.93684 0.00000 0.00000 0.93684 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17750E+00 :EFG002: EFG = -4.42146 *10**21 V / m**2 V20 TOT/SRF= -3.82910 -0.01407 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21073 0.00000 0.00000 2.21073 0.00000 0.00000 0.00000 2.21073 0.00000 0.00000 2.21073 0.00000 0.00000 0.00000 -4.42146 0.00000 0.00000 -4.42146 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10532E+00 :EFG003: EFG = -0.04030 *10**21 V / m**2 V20 TOT/SRF= -0.03490 -0.01067 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02015 0.00000 0.00000 0.02015 0.00000 0.00000 0.00000 0.02015 0.00000 0.00000 0.02015 0.00000 0.00000 0.00000 -0.04030 0.00000 0.00000 -0.04030 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51432E+00 :EFG004: EFG = 1.30668 *10**21 V / m**2 V20 TOT/SRF= 1.13161 -0.01525 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65334 0.00000 0.00000 -0.65334 0.00000 0.00000 0.00000 -0.65334 0.00000 0.00000 -0.65334 0.00000 0.00000 0.00000 1.30668 0.00000 0.00000 1.30668 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 794.389 0.000 0.000 794.389 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.445 0.000 0.000 -100.445 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4151979E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4151979E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3891448E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3891448E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312561E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312561E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105012E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105012E-01 :DEN : DENSITY INTEGRALS = -7306.537288 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51811 0.20494 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28686 -0.51811 -0.76875 v5,v5c,v5x -0.51989 0.20494 -0.72483 :VZERY:v0,v0c,v0x -0.71386 0.00000 -0.71386 v5,v5c,v5x -0.71386 0.00000 -0.71386 :VZERX:v0,v0c,v0x 0.14891 0.74860 -0.59969 v5,v5c,v5x 0.14891 0.74860 -0.59969 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3150 E(BOTTOM)= 0.070 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4904821 -3.4904821 -3.4840895 -3.4840895 -3.4809880 :EIG00006: -3.4795748 -2.5414146 -2.5386692 -2.1100558 -2.1098919 :EIG00011: -2.1090905 -2.1090902 -2.1087250 -2.1087250 -2.1086465 :EIG00016: -2.1086465 -2.1072587 -2.1072450 -1.3820418 -1.3256573 :EIG00021: -1.1457831 -1.1457831 -1.1417932 -1.1414717 -1.1414717 :EIG00026: -1.1167163 -0.4273058 -0.3423883 -0.0393989 -0.0393989 :EIG00031: -0.0338444 0.0032172 0.0697871 0.0697871 0.1105040 :EIG00036: 0.1569883 0.1959439 0.1959439 0.2386956 0.2829477 :EIG00041: 0.2829477 0.3506215 0.3764718 0.3990086 0.4225909 :EIG00046: 0.4225909 0.4450516 0.4999402 0.6154384 0.6154384 :EIG00051: 0.6699180 0.6776571 0.7194339 0.7198011 0.7793430 :EIG00056: 0.7976046 0.8167723 0.8668536 0.8668536 0.8748272 :EIG00061: 0.8778583 0.8778583 0.9235807 0.9293327 1.0158811 :EIG00066: 1.0246446 1.0246446 1.1679330 1.2417333 1.2549835 :EIG00071: 1.2549835 1.2789099 1.4460233 1.4484203 1.4513416 :EIG00076: 1.4513416 1.4624213 1.4624213 1.5029324 1.5633094 :EIG00081: 1.6045822 1.6794951 1.7254922 1.7284192 1.7284192 :EIG00086: 1.7945071 1.8117813 1.8117813 1.8269661 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181202 0.227196 2.00000000 :BAN00039: 39 0.206552 0.284546 2.00000000 :BAN00040: 40 0.227784 0.285193 2.00000000 :BAN00041: 41 0.262599 0.317337 2.00000000 :BAN00042: 42 0.284811 0.353203 2.00000000 :BAN00043: 43 0.288739 0.388104 2.00000000 :BAN00044: 44 0.291058 0.399016 2.00000000 :BAN00045: 45 0.347922 0.423075 1.91142778 :BAN00046: 46 0.347922 0.423075 1.87319547 :BAN00047: 47 0.377881 0.509104 0.11841296 :BAN00048: 48 0.378080 0.523443 0.09696816 :BAN00049: 49 0.469626 0.615438 0.00000000 :BAN00050: 50 0.469626 0.615438 0.00000000 :BAN00051: 51 0.658933 0.741124 0.00000000 :BAN00052: 52 0.675988 0.760182 0.00000000 :BAN00053: 53 0.716567 0.785640 0.00000000 Energy to separate low and high energystates: -0.11226 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89934 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49502 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059378 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3933 6.4423 6.1886 0.0280 2.1281 4.3142 0.0000 1.3053 1.2562 1.1967 2.4304 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4458 0.0731 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3030 0.1667 0.3792 0.1998 6.1155 0.3311 0.0219 0.2472 :VZZ001: EFG INSIDE SPHERE 1 = 1.118122 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788957 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591710.0137 0.0104 0.5472 1.0444 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0840 -0.3476 0.0107 -0.5228 9.9573 -2.1088 0.0003 -2.3623 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1777 1.5810 0.2038 0.0564 0.3130 0.0101 0.3289 :VZZ002: EFG INSIDE SPHERE 2 = -4.377823 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892995 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1839 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1425 0.0056 -0.9327 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0961 0.0965 0.0800 0.1783 0.1363 0.0089 0.0652 :VZZ003: EFG INSIDE SPHERE 3 = -0.025033 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346759 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3414 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1429 5.3196 0.0074 0.0096 0.1444 0.0019 0.1045 :VZZ004: EFG INSIDE SPHERE 4 = 1.325867 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.910485298 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2661516018 = 26.1720865924 sum_i Sigma_oo(i)*n(i)/2= 81.9079707977 *n/2= 81.9003061766 :EORB -0.681208217664 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.384886034 Ry :2S 001: 2S -59.310196406 Ry :2PP001: 2P* -51.012311870 Ry :2P 001: 2P -50.094897135 Ry :3S 001: 3S -5.978507930 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 619.353 0.000 0.000 -619.353 :1S 002: 1S -860.212099250 Ry :2S 002: 2S -108.345264744 Ry :2PP002: 2P* -96.701714635 Ry :2P 002: 2P -94.014443833 Ry :3S 002: 3S -13.102675972 Ry :3PP002: 3P* -9.191652893 Ry :3P 002: 3P -8.822616504 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.365 0.000 0.000 97.365 :1S 003: 1S -289.310773954 Ry :2S 003: 2S -29.514808907 Ry :2PP003: 2P* -23.843455382 Ry :2P 003: 2P -23.572419689 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777390042 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.973388 0.000000 14883.113870 14889.087258 :RTO002: 2 39.005857 0.000000 34991.542767 35030.548624 :RTO003: 3 61.133808 0.000000 6037.072277 6098.206085 :RTO004: 4 23.386868 0.000000 439.213027 462.599895 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8237529 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0584436 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7880975 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929945 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467587 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8271169 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0590370 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877264 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929188 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467594 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004913 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003439 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000575 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000026 :DIS : CHARGE DISTANCE ( 0.0004913 for atom 1 spin 1) 0.0002238 :BIG check (qbig,qrms,qtot) 0.164D-03 0.213D-03 0.224D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95670 DISTAN 0.0002309 :CHARG: CLM CHARGE TOTAL 4.31734 DISTAN 0.0003875 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.410D+01 :INFO : Number of Memory Steps 8 Skipping 465 :INFO : Reduction 0.9854 Expected 0.0155 Next 0.0126 All 0.9848 :INFO : Bounds 0.539D-01 0.200D+00 0.791D+01 0.539D-01 :DIRM : MEMORY 8/8 RESCALE 4.105 RED 0.985 PRED 0.016 NEXT 0.013 :INFO : DMIXM and Projections 0.539D-01 0.126D-01 :DIRP : |BROYD|= 0.118D-03 |PRATT|= 0.188D-03 ANGLE= 165.4 DEGREES :DIRB : |BROYD|= 0.621D-03 |PRATT|= 0.896D-03 ANGLE= 165.7 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8271162 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0590434 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877211 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929185 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467589 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.906951 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.036 0.000 0.000 175.036 partial forces :FOR003: 3.ATOM 3.080 0.000 0.000 -3.080 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.036 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.080 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.036000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.080000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE949:949. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39259E+00 :EFG001: EFG = 0.93319 *10**21 V / m**2 V20 TOT/SRF= 0.80816 -0.02301 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.46659 0.00000 0.00000 -0.46659 0.00000 0.00000 0.00000 -0.46659 0.00000 0.00000 -0.46659 0.00000 0.00000 0.00000 0.93319 0.00000 0.00000 0.93319 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17750E+00 :EFG002: EFG = -4.42310 *10**21 V / m**2 V20 TOT/SRF= -3.83052 -0.01407 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.21155 0.00000 0.00000 2.21155 0.00000 0.00000 0.00000 2.21155 0.00000 0.00000 2.21155 0.00000 0.00000 0.00000 -4.42310 0.00000 0.00000 -4.42310 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10532E+00 :EFG003: EFG = -0.04032 *10**21 V / m**2 V20 TOT/SRF= -0.03492 -0.01067 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02016 0.00000 0.00000 0.02016 0.00000 0.00000 0.00000 0.02016 0.00000 0.00000 0.02016 0.00000 0.00000 0.00000 -0.04032 0.00000 0.00000 -0.04032 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51432E+00 :EFG004: EFG = 1.30673 *10**21 V / m**2 V20 TOT/SRF= 1.13166 -0.01525 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65336 0.00000 0.00000 -0.65336 0.00000 0.00000 0.00000 -0.65336 0.00000 0.00000 -0.65336 0.00000 0.00000 0.00000 1.30673 0.00000 0.00000 1.30673 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 794.475 0.000 0.000 794.475 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.434 0.000 0.000 -100.434 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4151960E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4151960E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3891195E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3891195E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312562E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312562E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105015E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105015E-01 :DEN : DENSITY INTEGRALS = -7306.536992 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51811 0.20494 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28686 -0.51811 -0.76875 v5,v5c,v5x -0.51989 0.20494 -0.72483 :VZERY:v0,v0c,v0x -0.71386 0.00000 -0.71386 v5,v5c,v5x -0.71386 0.00000 -0.71386 :VZERX:v0,v0c,v0x 0.14891 0.74860 -0.59969 v5,v5c,v5x 0.14891 0.74860 -0.59969 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3150 E(BOTTOM)= 0.070 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4904865 -3.4904865 -3.4840940 -3.4840940 -3.4809784 :EIG00006: -3.4795652 -2.5414167 -2.5386713 -2.1100578 -2.1098939 :EIG00011: -2.1090924 -2.1090921 -2.1087266 -2.1087266 -2.1086480 :EIG00016: -2.1086480 -2.1072601 -2.1072464 -1.3820443 -1.3256599 :EIG00021: -1.1457851 -1.1457851 -1.1417953 -1.1414737 -1.1414737 :EIG00026: -1.1167184 -0.4273059 -0.3423889 -0.0394013 -0.0394013 :EIG00031: -0.0338466 0.0032147 0.0697846 0.0697846 0.1105056 :EIG00036: 0.1569864 0.1959458 0.1959458 0.2386920 0.2829487 :EIG00041: 0.2829487 0.3506278 0.3764764 0.3990036 0.4225928 :EIG00046: 0.4225928 0.4450464 0.4999394 0.6154389 0.6154389 :EIG00051: 0.6699176 0.6776573 0.7194316 0.7198009 0.7793413 :EIG00056: 0.7976032 0.8167706 0.8668522 0.8668522 0.8748264 :EIG00061: 0.8778568 0.8778568 0.9235802 0.9293346 1.0158818 :EIG00066: 1.0246440 1.0246440 1.1679319 1.2417333 1.2549829 :EIG00071: 1.2549829 1.2789087 1.4460224 1.4484202 1.4513420 :EIG00076: 1.4513420 1.4624203 1.4624203 1.5029321 1.5633100 :EIG00081: 1.6045819 1.6794952 1.7254921 1.7284190 1.7284190 :EIG00086: 1.7945054 1.8117807 1.8117807 1.8269672 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181202 0.227195 2.00000000 :BAN00039: 39 0.206553 0.284548 2.00000000 :BAN00040: 40 0.227784 0.285193 2.00000000 :BAN00041: 41 0.262598 0.317336 2.00000000 :BAN00042: 42 0.284812 0.353209 2.00000000 :BAN00043: 43 0.288742 0.388108 2.00000000 :BAN00044: 44 0.291058 0.399011 2.00000000 :BAN00045: 45 0.347926 0.423077 1.91141805 :BAN00046: 46 0.347926 0.423077 1.87319634 :BAN00047: 47 0.377884 0.509105 0.11841000 :BAN00048: 48 0.378083 0.523443 0.09697561 :BAN00049: 49 0.469626 0.615439 0.00000000 :BAN00050: 50 0.469626 0.615439 0.00000000 :BAN00051: 51 0.658933 0.741124 0.00000000 :BAN00052: 52 0.675988 0.760181 0.00000000 :BAN00053: 53 0.716567 0.785639 0.00000000 Energy to separate low and high energystates: -0.11226 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89934 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49502 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059366 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3933 6.4423 6.1886 0.0280 2.1281 4.3142 0.0000 1.3053 1.2563 1.1967 2.4303 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4458 0.0731 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3030 0.1667 0.3792 0.1998 6.1155 0.3311 0.0219 0.2472 :VZZ001: EFG INSIDE SPHERE 1 = 1.122285 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788963 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591710.0137 0.0104 0.5472 1.0444 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0840 -0.3476 0.0107 -0.5228 9.9573 -2.1088 0.0003 -2.3623 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1777 1.5810 0.2038 0.0564 0.3130 0.0101 0.3289 :VZZ002: EFG INSIDE SPHERE 2 = -4.377729 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892997 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1839 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1425 0.0056 -0.9327 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0961 0.0965 0.0800 0.1783 0.1363 0.0089 0.0652 :VZZ003: EFG INSIDE SPHERE 3 = -0.025050 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346761 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3414 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1429 5.3196 0.0074 0.0096 0.1444 0.0019 0.1045 :VZZ004: EFG INSIDE SPHERE 4 = 1.325846 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.910572266 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2661516018 = 26.1720865924 sum_i Sigma_oo(i)*n(i)/2= 81.9079707977 *n/2= 81.9003061766 :EORB -0.681208217664 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.384890455 Ry :2S 001: 2S -59.310200387 Ry :2PP001: 2P* -51.012315976 Ry :2P 001: 2P -50.094901228 Ry :3S 001: 3S -5.978507937 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 619.421 0.000 0.000 -619.421 :1S 002: 1S -860.212100236 Ry :2S 002: 2S -108.345265666 Ry :2PP002: 2P* -96.701715544 Ry :2P 002: 2P -94.014444743 Ry :3S 002: 3S -13.102677661 Ry :3PP002: 3P* -9.191654588 Ry :3P 002: 3P -8.822618215 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.358 0.000 0.000 97.358 :1S 003: 1S -289.310777486 Ry :2S 003: 2S -29.514811821 Ry :2PP003: 2P* -23.843458366 Ry :2P 003: 2P -23.572422669 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777394109 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.973363 0.000000 14883.114217 14889.087579 :RTO002: 2 39.005902 0.000000 34991.543004 35030.548907 :RTO003: 3 61.133819 0.000000 6037.072335 6098.206154 :RTO004: 4 23.386875 0.000000 439.213029 462.599904 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8237580 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0584318 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7881030 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929964 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467606 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8271162 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0590434 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7877211 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929185 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467589 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005101 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003543 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000591 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000022 :DIS : CHARGE DISTANCE ( 0.0005101 for atom 1 spin 1) 0.0002314 :BIG check (qbig,qrms,qtot) 0.170D-03 0.221D-03 0.231D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95670 DISTAN 0.0002397 :CHARG: CLM CHARGE TOTAL 4.31735 DISTAN 0.0004035 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.437D+01 :INFO : Number of Memory Steps 8 Skipping 466 :INFO : Reduction 1.0397 Expected 0.0126 Next 0.1368 All 1.0411 :INFO : Bounds 0.518D-01 0.200D+00 0.731D+00 0.518D-01 :DIRM : MEMORY 8/8 RESCALE 4.372 RED 1.040 PRED 0.013 NEXT 0.137 :INFO : DMIXM and Projections 0.518D-01 0.137D+00 :DIRP : |BROYD|= 0.313D-02 |PRATT|= 0.200D-03 ANGLE= 14.9 DEGREES :DIRB : |BROYD|= 0.154D-01 |PRATT|= 0.899D-03 ANGLE= 14.0 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8271882 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0588657 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878532 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929257 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467613 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.906948 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.054 0.000 0.000 175.054 partial forces :FOR003: 3.ATOM 3.076 0.000 0.000 -3.076 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.054 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.076 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.054000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.076000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE950:950. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39250E+00 :EFG001: EFG = 1.01684 *10**21 V / m**2 V20 TOT/SRF= 0.88061 -0.02292 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50842 0.00000 0.00000 -0.50842 0.00000 0.00000 0.00000 -0.50842 0.00000 0.00000 -0.50842 0.00000 0.00000 0.00000 1.01684 0.00000 0.00000 1.01684 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17753E+00 :EFG002: EFG = -4.38473 *10**21 V / m**2 V20 TOT/SRF= -3.79729 -0.01400 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19237 0.00000 0.00000 2.19237 0.00000 0.00000 0.00000 2.19237 0.00000 0.00000 2.19237 0.00000 0.00000 0.00000 -4.38473 0.00000 0.00000 -4.38473 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10536E+00 :EFG003: EFG = -0.03929 *10**21 V / m**2 V20 TOT/SRF= -0.03402 -0.01067 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.01964 0.00000 0.00000 0.01964 0.00000 0.00000 0.00000 0.01964 0.00000 0.00000 0.01964 0.00000 0.00000 0.00000 -0.03929 0.00000 0.00000 -0.03929 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51436E+00 :EFG004: EFG = 1.30553 *10**21 V / m**2 V20 TOT/SRF= 1.13062 -0.01524 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65277 0.00000 0.00000 -0.65277 0.00000 0.00000 0.00000 -0.65277 0.00000 0.00000 -0.65277 0.00000 0.00000 0.00000 1.30553 0.00000 0.00000 1.30553 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 792.498 0.000 0.000 792.498 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.597 0.000 0.000 -100.597 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4151947E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4151947E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897017E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897017E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312495E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312495E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104960E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104960E-01 :DEN : DENSITY INTEGRALS = -7306.542720 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51819 0.20498 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28688 -0.51819 -0.76869 v5,v5c,v5x -0.51985 0.20498 -0.72484 :VZERY:v0,v0c,v0x -0.71386 0.00000 -0.71386 v5,v5c,v5x -0.71386 0.00000 -0.71386 :VZERX:v0,v0c,v0x 0.14893 0.74861 -0.59968 v5,v5c,v5x 0.14893 0.74861 -0.59968 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3150 E(BOTTOM)= 0.070 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4904024 -3.4904024 -3.4840092 -3.4840092 -3.4812327 :EIG00006: -3.4798198 -2.5413730 -2.5386277 -2.1100041 -2.1098402 :EIG00011: -2.1090393 -2.1090390 -2.1086827 -2.1086827 -2.1086041 :EIG00016: -2.1086041 -2.1072194 -2.1072057 -1.3819914 -1.3256052 :EIG00021: -1.1457428 -1.1457428 -1.1417511 -1.1414314 -1.1414314 :EIG00026: -1.1166729 -0.4273050 -0.3423733 -0.0393496 -0.0393496 :EIG00031: -0.0337979 0.0032675 0.0698382 0.0698382 0.1104622 :EIG00036: 0.1570221 0.1958880 0.1958880 0.2387596 0.2829163 :EIG00041: 0.2829163 0.3504586 0.3763514 0.3991042 0.4225314 :EIG00046: 0.4225314 0.4451493 0.4999568 0.6154226 0.6154226 :EIG00051: 0.6699273 0.6776516 0.7194799 0.7198053 0.7793816 :EIG00056: 0.7976355 0.8168102 0.8668821 0.8668821 0.8748457 :EIG00061: 0.8778910 0.8778910 0.9235915 0.9292814 1.0158609 :EIG00066: 1.0246563 1.0246563 1.1679539 1.2417318 1.2549953 :EIG00071: 1.2549953 1.2789361 1.4460420 1.4484219 1.4513270 :EIG00076: 1.4513270 1.4624427 1.4624427 1.5029371 1.5632919 :EIG00081: 1.6045864 1.6794914 1.7254936 1.7284220 1.7284220 :EIG00086: 1.7945469 1.8117945 1.8117945 1.8269377 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181189 0.227206 2.00000000 :BAN00039: 39 0.206509 0.284485 2.00000000 :BAN00040: 40 0.227768 0.285181 2.00000000 :BAN00041: 41 0.262600 0.317346 2.00000000 :BAN00042: 42 0.284782 0.353054 2.00000000 :BAN00043: 43 0.288652 0.387995 2.00000000 :BAN00044: 44 0.291052 0.399111 2.00000000 :BAN00045: 45 0.347824 0.423016 1.91162458 :BAN00046: 46 0.347824 0.423016 1.87316089 :BAN00047: 47 0.377789 0.509082 0.11844845 :BAN00048: 48 0.377988 0.523438 0.09676608 :BAN00049: 49 0.469601 0.615423 0.00000000 :BAN00050: 50 0.469601 0.615423 0.00000000 :BAN00051: 51 0.658946 0.741132 0.00000000 :BAN00052: 52 0.675985 0.760202 0.00000000 :BAN00053: 53 0.716566 0.785661 0.00000000 Energy to separate low and high energystates: -0.11221 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89931 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49500 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059795 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3933 6.4423 6.1890 0.0280 2.1281 4.3142 0.0000 1.3061 1.2553 1.1961 2.4315 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4458 0.0731 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3030 0.1667 0.3792 0.1998 6.1159 0.3310 0.0219 0.2472 :VZZ001: EFG INSIDE SPHERE 1 = 1.021560 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788777 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591510.0137 0.0104 0.5472 1.0443 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0840 -0.3476 0.0107 -0.5228 9.9573 -2.1087 0.0003 -2.3620 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1777 1.5808 0.2038 0.0564 0.3129 0.0101 0.3288 :VZZ002: EFG INSIDE SPHERE 2 = -4.379182 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892945 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1424 0.0056 -0.9327 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0961 0.0965 0.0800 0.1783 0.1362 0.0089 0.0652 :VZZ003: EFG INSIDE SPHERE 3 = -0.024538 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346722 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1429 5.3196 0.0074 0.0096 0.1444 0.0019 0.1045 :VZZ004: EFG INSIDE SPHERE 4 = 1.326374 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.909110313 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.2661516018 = 26.1720865924 sum_i Sigma_oo(i)*n(i)/2= 81.9079707977 *n/2= 81.9003061766 :EORB -0.681208217664 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.384816258 Ry :2S 001: 2S -59.310128879 Ry :2PP001: 2P* -51.012242284 Ry :2P 001: 2P -50.094827766 Ry :3S 001: 3S -5.978531250 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 617.866 0.000 0.000 -617.866 :1S 002: 1S -860.212054396 Ry :2S 002: 2S -108.345227471 Ry :2PP002: 2P* -96.701676612 Ry :2P 002: 2P -94.014405898 Ry :3S 002: 3S -13.102630250 Ry :3PP002: 3P* -9.191606994 Ry :3P 002: 3P -8.822570353 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.492 0.000 0.000 97.492 :1S 003: 1S -289.310733824 Ry :2S 003: 2S -29.514766506 Ry :2PP003: 2P* -23.843413217 Ry :2P 003: 2P -23.572377511 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777315284 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.974081 0.000000 14883.106461 14889.080542 :RTO002: 2 39.004691 0.000000 34991.538129 35030.542820 :RTO003: 3 61.133642 0.000000 6037.071120 6098.204762 :RTO004: 4 23.386758 0.000000 439.213006 462.599763 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8234511 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0588612 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7879177 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929444 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467219 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8271882 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0588657 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878532 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929257 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467613 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000345 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000646 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000141 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000461 :DIS : CHARGE DISTANCE ( 0.0000646 for atom 2 spin 1) 0.0000398 :BIG check (qbig,qrms,qtot) 0.215D-04 0.310D-04 0.398D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95657 DISTAN 0.0000410 :CHARG: CLM CHARGE TOTAL 4.31732 DISTAN 0.0000493 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.428D+01 :INFO : Number of Memory Steps 8 Skipping 467 :INFO : Reduction 0.1486 Expected 0.1368 Next 0.9977 All 0.1249 :INFO : Bounds 0.104D+00 0.200D+00 0.100D+00 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 4.278 RED 0.149 PRED 0.137 NEXT 0.998 :INFO : DMIXM and Projections 0.100D+00 0.998D+00 :DIRP : |BROYD|= 0.755D-04 |PRATT|= 0.648D-04 ANGLE= 15.8 DEGREES :DIRB : |BROYD|= 0.249D-03 |PRATT|= 0.217D-03 ANGLE= 16.7 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8271817 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0588651 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878585 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929281 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467575 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.907064 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.632 0.000 0.000 174.632 partial forces :FOR003: 3.ATOM 3.105 0.000 0.000 -3.105 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.632 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.105 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.632000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.105000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE951:951. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39250E+00 :EFG001: EFG = 1.01268 *10**21 V / m**2 V20 TOT/SRF= 0.87701 -0.02293 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50634 0.00000 0.00000 -0.50634 0.00000 0.00000 0.00000 -0.50634 0.00000 0.00000 -0.50634 0.00000 0.00000 0.00000 1.01268 0.00000 0.00000 1.01268 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17753E+00 :EFG002: EFG = -4.38490 *10**21 V / m**2 V20 TOT/SRF= -3.79743 -0.01400 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19245 0.00000 0.00000 2.19245 0.00000 0.00000 0.00000 2.19245 0.00000 0.00000 2.19245 0.00000 0.00000 0.00000 -4.38490 0.00000 0.00000 -4.38490 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10536E+00 :EFG003: EFG = -0.03908 *10**21 V / m**2 V20 TOT/SRF= -0.03384 -0.01067 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.01954 0.00000 0.00000 0.01954 0.00000 0.00000 0.00000 0.01954 0.00000 0.00000 0.01954 0.00000 0.00000 0.00000 -0.03908 0.00000 0.00000 -0.03908 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51436E+00 :EFG004: EFG = 1.30563 *10**21 V / m**2 V20 TOT/SRF= 1.13071 -0.01524 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65281 0.00000 0.00000 -0.65281 0.00000 0.00000 0.00000 -0.65281 0.00000 0.00000 -0.65281 0.00000 0.00000 0.00000 1.30563 0.00000 0.00000 1.30563 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 792.580 0.000 0.000 792.580 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.568 0.000 0.000 -100.568 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4152297E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4152297E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897146E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897146E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312493E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312493E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104974E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104974E-01 :DEN : DENSITY INTEGRALS = -7306.543098 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51820 0.20498 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28688 -0.51820 -0.76869 v5,v5c,v5x -0.51986 0.20498 -0.72484 :VZERY:v0,v0c,v0x -0.71386 0.00000 -0.71386 v5,v5c,v5x -0.71386 0.00000 -0.71386 :VZERX:v0,v0c,v0x 0.14893 0.74861 -0.59968 v5,v5c,v5x 0.14893 0.74861 -0.59968 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3150 E(BOTTOM)= 0.070 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4904071 -3.4904071 -3.4840140 -3.4840140 -3.4812268 :EIG00006: -3.4798139 -2.5413723 -2.5386270 -2.1099954 -2.1098316 :EIG00011: -2.1090306 -2.1090304 -2.1086744 -2.1086744 -2.1085958 :EIG00016: -2.1085958 -2.1072112 -2.1071975 -1.3819982 -1.3256130 :EIG00021: -1.1457422 -1.1457422 -1.1417507 -1.1414307 -1.1414307 :EIG00026: -1.1166733 -0.4273029 -0.3423707 -0.0393564 -0.0393564 :EIG00031: -0.0338037 0.0032608 0.0698307 0.0698307 0.1104635 :EIG00036: 0.1570195 0.1958897 0.1958897 0.2387550 0.2829181 :EIG00041: 0.2829181 0.3504616 0.3763539 0.3990987 0.4225327 :EIG00046: 0.4225327 0.4451436 0.4999566 0.6154248 0.6154248 :EIG00051: 0.6699280 0.6776525 0.7194788 0.7198059 0.7793816 :EIG00056: 0.7976358 0.8168107 0.8668818 0.8668818 0.8748461 :EIG00061: 0.8778913 0.8778913 0.9235902 0.9292827 1.0158625 :EIG00066: 1.0246563 1.0246563 1.1679527 1.2417326 1.2549952 :EIG00071: 1.2549952 1.2789352 1.4460427 1.4484240 1.4513270 :EIG00076: 1.4513270 1.4624420 1.4624420 1.5029375 1.5632924 :EIG00081: 1.6045856 1.6794922 1.7254946 1.7284224 1.7284224 :EIG00086: 1.7945440 1.8117948 1.8117948 1.8269398 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181190 0.227207 2.00000000 :BAN00039: 39 0.206510 0.284486 2.00000000 :BAN00040: 40 0.227768 0.285182 2.00000000 :BAN00041: 41 0.262601 0.317344 2.00000000 :BAN00042: 42 0.284781 0.353057 2.00000000 :BAN00043: 43 0.288653 0.387997 2.00000000 :BAN00044: 44 0.291053 0.399106 2.00000000 :BAN00045: 45 0.347825 0.423017 1.91161447 :BAN00046: 46 0.347825 0.423017 1.87316003 :BAN00047: 47 0.377790 0.509082 0.11844064 :BAN00048: 48 0.377989 0.523438 0.09676852 :BAN00049: 49 0.469600 0.615425 0.00000000 :BAN00050: 50 0.469600 0.615425 0.00000000 :BAN00051: 51 0.658947 0.741133 0.00000000 :BAN00052: 52 0.675986 0.760203 0.00000000 :BAN00053: 53 0.716568 0.785661 0.00000000 Energy to separate low and high energystates: -0.11222 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89931 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49498 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.058675 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4423 6.1878 0.0280 2.1280 4.3143 0.0000 1.3085 1.2571 1.1936 2.4287 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4458 0.0731 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1666 0.3792 0.1998 6.1147 0.3309 0.0219 0.2471 :VZZ001: EFG INSIDE SPHERE 1 = 0.980453 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788974 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591710.0138 0.0104 0.5473 1.0443 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0840 -0.3476 0.0107 -0.5227 9.9573 -2.1087 0.0003 -2.3620 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1773 1.5810 0.2037 0.0565 0.3127 0.0101 0.3288 :VZZ002: EFG INSIDE SPHERE 2 = -4.400013 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892948 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1424 0.0056 -0.9327 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0963 0.0965 0.0800 0.1783 0.1360 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.028535 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346757 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1425 5.3196 0.0074 0.0096 0.1442 0.0019 0.1042 :VZZ004: EFG INSIDE SPHERE 4 = 1.324663 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.911032341 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3109172469 = 26.1775543679 sum_i Sigma_oo(i)*n(i)/2= 81.9422253561 *n/2= 81.9498992355 :EORB -0.681917834464 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.384821455 Ry :2S 001: 2S -59.310132459 Ry :2PP001: 2P* -51.012246117 Ry :2P 001: 2P -50.094831576 Ry :3S 001: 3S -5.978532482 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 617.926 0.000 0.000 -617.926 :1S 002: 1S -860.212040480 Ry :2S 002: 2S -108.345214498 Ry :2PP002: 2P* -96.701663419 Ry :2P 002: 2P -94.014392735 Ry :3S 002: 3S -13.102621453 Ry :3PP002: 3P* -9.191598261 Ry :3P 002: 3P -8.822561712 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.483 0.000 0.000 97.483 :1S 003: 1S -289.310730662 Ry :2S 003: 2S -29.514764435 Ry :2PP003: 2P* -23.843411022 Ry :2P 003: 2P -23.572375324 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777328899 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.975039 0.000000 14883.107069 14889.082108 :RTO002: 2 39.003448 0.000000 34991.538539 35030.541987 :RTO003: 3 61.133709 0.000000 6037.071208 6098.204917 :RTO004: 4 23.386854 0.000000 439.213012 462.599866 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8252210 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0577408 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7881148 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929480 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467567 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8271817 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0588651 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878585 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929281 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467575 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016075 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002583 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000153 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000164 :DIS : CHARGE DISTANCE ( 0.0016075 for atom 1 spin 1) 0.0004744 :BIG check (qbig,qrms,qtot) 0.536D-03 0.576D-03 0.474D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95653 DISTAN 0.0001834 :CHARG: CLM CHARGE TOTAL 4.31732 DISTAN 0.0004821 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.436D+01 :INFO : Number of Memory Steps 8 Skipping 468 :INFO : Reduction 7.6076 Expected 0.9977 Next 0.1061 All 9.4207 :INFO : Bounds 0.501D-01 0.200D+00 0.943D+00 0.501D-01 :DIRM : MEMORY 8/8 RESCALE 4.362 RED 7.608 PRED 0.998 NEXT 0.106 :INFO : DMIXM and Projections 0.501D-01 0.106D+00 :DIRP : |BROYD|= 0.413D-04 |PRATT|= 0.148D-03 ANGLE= 87.3 DEGREES :DIRB : |BROYD|= 0.126D-03 |PRATT|= 0.102D-02 ANGLE= 88.2 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8271846 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0588649 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878568 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929266 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467594 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.909762 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.654 0.000 0.000 174.654 partial forces :FOR003: 3.ATOM 3.085 0.000 0.000 -3.085 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.654 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.085 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.654000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.085000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE952:952. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39250E+00 :EFG001: EFG = 1.01508 *10**21 V / m**2 V20 TOT/SRF= 0.87909 -0.02293 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50754 0.00000 0.00000 -0.50754 0.00000 0.00000 0.00000 -0.50754 0.00000 0.00000 -0.50754 0.00000 0.00000 0.00000 1.01508 0.00000 0.00000 1.01508 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17753E+00 :EFG002: EFG = -4.38475 *10**21 V / m**2 V20 TOT/SRF= -3.79730 -0.01400 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19237 0.00000 0.00000 2.19237 0.00000 0.00000 0.00000 2.19237 0.00000 0.00000 2.19237 0.00000 0.00000 0.00000 -4.38475 0.00000 0.00000 -4.38475 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10536E+00 :EFG003: EFG = -0.03922 *10**21 V / m**2 V20 TOT/SRF= -0.03396 -0.01067 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.01961 0.00000 0.00000 0.01961 0.00000 0.00000 0.00000 0.01961 0.00000 0.00000 0.01961 0.00000 0.00000 0.00000 -0.03922 0.00000 0.00000 -0.03922 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51436E+00 :EFG004: EFG = 1.30558 *10**21 V / m**2 V20 TOT/SRF= 1.13067 -0.01524 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65279 0.00000 0.00000 -0.65279 0.00000 0.00000 0.00000 -0.65279 0.00000 0.00000 -0.65279 0.00000 0.00000 0.00000 1.30558 0.00000 0.00000 1.30558 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 792.535 0.000 0.000 792.535 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.577 0.000 0.000 -100.577 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4152151E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4152151E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897102E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897102E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312497E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312497E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104967E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104967E-01 :DEN : DENSITY INTEGRALS = -7306.542934 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51819 0.20498 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28688 -0.51819 -0.76869 v5,v5c,v5x -0.51986 0.20498 -0.72484 :VZERY:v0,v0c,v0x -0.71386 0.00000 -0.71386 v5,v5c,v5x -0.71386 0.00000 -0.71386 :VZERX:v0,v0c,v0x 0.14893 0.74861 -0.59968 v5,v5c,v5x 0.14893 0.74861 -0.59968 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3150 E(BOTTOM)= 0.070 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4904047 -3.4904047 -3.4840116 -3.4840116 -3.4812303 :EIG00006: -3.4798173 -2.5413728 -2.5386275 -2.1099990 -2.1098351 :EIG00011: -2.1090342 -2.1090339 -2.1086777 -2.1086777 -2.1085992 :EIG00016: -2.1085992 -2.1072145 -2.1072008 -1.3819952 -1.3256095 :EIG00021: -1.1457426 -1.1457426 -1.1417511 -1.1414312 -1.1414312 :EIG00026: -1.1166733 -0.4273037 -0.3423717 -0.0393534 -0.0393534 :EIG00031: -0.0338011 0.0032637 0.0698340 0.0698340 0.1104629 :EIG00036: 0.1570209 0.1958889 0.1958889 0.2387574 0.2829172 :EIG00041: 0.2829172 0.3504598 0.3763524 0.3991015 0.4225320 :EIG00046: 0.4225320 0.4451465 0.4999568 0.6154237 0.6154237 :EIG00051: 0.6699277 0.6776519 0.7194794 0.7198055 0.7793815 :EIG00056: 0.7976355 0.8168104 0.8668819 0.8668819 0.8748459 :EIG00061: 0.8778911 0.8778911 0.9235908 0.9292820 1.0158617 :EIG00066: 1.0246564 1.0246564 1.1679533 1.2417323 1.2549953 :EIG00071: 1.2549953 1.2789357 1.4460425 1.4484231 1.4513271 :EIG00076: 1.4513271 1.4624424 1.4624424 1.5029373 1.5632922 :EIG00081: 1.6045859 1.6794917 1.7254940 1.7284222 1.7284222 :EIG00086: 1.7945452 1.8117948 1.8117948 1.8269387 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181190 0.227207 2.00000000 :BAN00039: 39 0.206510 0.284486 2.00000000 :BAN00040: 40 0.227768 0.285182 2.00000000 :BAN00041: 41 0.262600 0.317345 2.00000000 :BAN00042: 42 0.284781 0.353055 2.00000000 :BAN00043: 43 0.288652 0.387996 2.00000000 :BAN00044: 44 0.291053 0.399109 2.00000000 :BAN00045: 45 0.347824 0.423016 1.91162268 :BAN00046: 46 0.347824 0.423016 1.87316496 :BAN00047: 47 0.377789 0.509082 0.11844852 :BAN00048: 48 0.377989 0.523438 0.09676921 :BAN00049: 49 0.469600 0.615424 0.00000000 :BAN00050: 50 0.469600 0.615424 0.00000000 :BAN00051: 51 0.658947 0.741133 0.00000000 :BAN00052: 52 0.675985 0.760203 0.00000000 :BAN00053: 53 0.716567 0.785661 0.00000000 Energy to separate low and high energystates: -0.11222 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89931 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49498 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.058670 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4423 6.1878 0.0280 2.1280 4.3143 0.0000 1.3085 1.2570 1.1935 2.4288 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4458 0.0731 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1666 0.3792 0.1998 6.1147 0.3309 0.0219 0.2471 :VZZ001: EFG INSIDE SPHERE 1 = 0.978672 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788979 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591710.0138 0.0104 0.5473 1.0443 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0840 -0.3476 0.0107 -0.5228 9.9573 -2.1087 0.0003 -2.3620 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1773 1.5810 0.2037 0.0565 0.3127 0.0101 0.3288 :VZZ002: EFG INSIDE SPHERE 2 = -4.399984 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892949 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1424 0.0056 -0.9327 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0963 0.0965 0.0800 0.1783 0.1360 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.028538 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346753 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1425 5.3196 0.0074 0.0096 0.1442 0.0019 0.1042 :VZZ004: EFG INSIDE SPHERE 4 = 1.324699 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.911057549 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3109172469 = 26.1775543679 sum_i Sigma_oo(i)*n(i)/2= 81.9422253561 *n/2= 81.9498992355 :EORB -0.681917834464 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.384818912 Ry :2S 001: 2S -59.310131014 Ry :2PP001: 2P* -51.012244516 Ry :2P 001: 2P -50.094829988 Ry :3S 001: 3S -5.978532054 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 617.891 0.000 0.000 -617.891 :1S 002: 1S -860.212046574 Ry :2S 002: 2S -108.345220122 Ry :2PP002: 2P* -96.701669154 Ry :2P 002: 2P -94.014398455 Ry :3S 002: 3S -13.102625034 Ry :3PP002: 3P* -9.191601815 Ry :3P 002: 3P -8.822565223 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.482 0.000 0.000 97.482 :1S 003: 1S -289.310732392 Ry :2S 003: 2S -29.514765626 Ry :2PP003: 2P* -23.843412274 Ry :2P 003: 2P -23.572376572 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777322840 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.975033 0.000000 14883.106760 14889.081794 :RTO002: 2 39.003484 0.000000 34991.538303 35030.541787 :RTO003: 3 61.133718 0.000000 6037.071168 6098.204886 :RTO004: 4 23.386841 0.000000 439.213010 462.599850 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8252265 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0577362 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7881192 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929490 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467531 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8271846 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0588649 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878568 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929266 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467594 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016106 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002636 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000172 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000215 :DIS : CHARGE DISTANCE ( 0.0016106 for atom 1 spin 1) 0.0004782 :BIG check (qbig,qrms,qtot) 0.537D-03 0.577D-03 0.478D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95655 DISTAN 0.0001832 :CHARG: CLM CHARGE TOTAL 4.31732 DISTAN 0.0004828 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.445D+01 :INFO : Number of Memory Steps 8 Skipping 469 :INFO : Reduction 1.0003 Expected 0.1061 Next 0.0316 All 1.0016 :INFO : Bounds 0.500D-01 0.200D+00 0.316D+01 0.500D-01 :DIRM : MEMORY 8/8 RESCALE 4.453 RED 1.000 PRED 0.106 NEXT 0.032 :INFO : DMIXM and Projections 0.500D-01 0.316D-01 :DIRP : |BROYD|= 0.385D-03 |PRATT|= 0.150D-03 ANGLE= 91.5 DEGREES :DIRB : |BROYD|= 0.112D-02 |PRATT|= 0.102D-02 ANGLE= 91.6 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8271554 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0588692 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878697 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929398 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467436 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.909761 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.644 0.000 0.000 174.644 partial forces :FOR003: 3.ATOM 3.095 0.000 0.000 -3.095 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.644 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.095 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.644000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.095000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE953:953. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39250E+00 :EFG001: EFG = 0.99389 *10**21 V / m**2 V20 TOT/SRF= 0.86073 -0.02295 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49694 0.00000 0.00000 -0.49694 0.00000 0.00000 0.00000 -0.49694 0.00000 0.00000 -0.49694 0.00000 0.00000 0.00000 0.99389 0.00000 0.00000 0.99389 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17754E+00 :EFG002: EFG = -4.38615 *10**21 V / m**2 V20 TOT/SRF= -3.79852 -0.01397 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19308 0.00000 0.00000 2.19308 0.00000 0.00000 0.00000 2.19308 0.00000 0.00000 2.19308 0.00000 0.00000 0.00000 -4.38615 0.00000 0.00000 -4.38615 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10536E+00 :EFG003: EFG = -0.03795 *10**21 V / m**2 V20 TOT/SRF= -0.03287 -0.01066 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.01898 0.00000 0.00000 0.01898 0.00000 0.00000 0.00000 0.01898 0.00000 0.00000 0.01898 0.00000 0.00000 0.00000 -0.03795 0.00000 0.00000 -0.03795 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51435E+00 :EFG004: EFG = 1.30601 *10**21 V / m**2 V20 TOT/SRF= 1.13103 -0.01525 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65300 0.00000 0.00000 -0.65300 0.00000 0.00000 0.00000 -0.65300 0.00000 0.00000 -0.65300 0.00000 0.00000 0.00000 1.30601 0.00000 0.00000 1.30601 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 792.928 0.000 0.000 792.928 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.508 0.000 0.000 -100.508 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153493E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153493E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897517E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897517E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312457E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312457E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105027E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105027E-01 :DEN : DENSITY INTEGRALS = -7306.544399 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51822 0.20496 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28690 -0.51822 -0.76868 v5,v5c,v5x -0.51987 0.20496 -0.72483 :VZERY:v0,v0c,v0x -0.71386 0.00000 -0.71386 v5,v5c,v5x -0.71386 0.00000 -0.71386 :VZERX:v0,v0c,v0x 0.14893 0.74862 -0.59969 v5,v5c,v5x 0.14893 0.74862 -0.59969 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3150 E(BOTTOM)= 0.070 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4904226 -3.4904226 -3.4840295 -3.4840295 -3.4811975 :EIG00006: -3.4797845 -2.5413689 -2.5386234 -2.1099698 -2.1098060 :EIG00011: -2.1090050 -2.1090047 -2.1086499 -2.1086499 -2.1085714 :EIG00016: -2.1085714 -2.1071873 -2.1071736 -1.3820207 -1.3256387 :EIG00021: -1.1457389 -1.1457389 -1.1417487 -1.1414273 -1.1414273 :EIG00026: -1.1166739 -0.4272973 -0.3423634 -0.0393789 -0.0393789 :EIG00031: -0.0338231 0.0032386 0.0698058 0.0698058 0.1104681 :EIG00036: 0.1570100 0.1958976 0.1958976 0.2387386 0.2829252 :EIG00041: 0.2829252 0.3504775 0.3763666 0.3990795 0.4225397 :EIG00046: 0.4225397 0.4451234 0.4999555 0.6154336 0.6154336 :EIG00051: 0.6699304 0.6776567 0.7194751 0.7198083 0.7793821 :EIG00056: 0.7976373 0.8168125 0.8668812 0.8668812 0.8748475 :EIG00061: 0.8778929 0.8778929 0.9235854 0.9292885 1.0158686 :EIG00066: 1.0246557 1.0246557 1.1679486 1.2417349 1.2549942 :EIG00071: 1.2549942 1.2789311 1.4460444 1.4484301 1.4513271 :EIG00076: 1.4513271 1.4624389 1.4624389 1.5029393 1.5632945 :EIG00081: 1.6045827 1.6794958 1.7254993 1.7284235 1.7284235 :EIG00086: 1.7945344 1.8117950 1.8117950 1.8269489 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181194 0.227210 2.00000000 :BAN00039: 39 0.206517 0.284493 2.00000000 :BAN00040: 40 0.227770 0.285186 2.00000000 :BAN00041: 41 0.262602 0.317337 2.00000000 :BAN00042: 42 0.284780 0.353071 2.00000000 :BAN00043: 43 0.288658 0.388009 2.00000000 :BAN00044: 44 0.291053 0.399087 2.00000000 :BAN00045: 45 0.347832 0.423024 1.91159097 :BAN00046: 46 0.347832 0.423024 1.87318017 :BAN00047: 47 0.377800 0.509085 0.11843225 :BAN00048: 48 0.377999 0.523439 0.09679660 :BAN00049: 49 0.469598 0.615434 0.00000000 :BAN00050: 50 0.469598 0.615434 0.00000000 :BAN00051: 51 0.658951 0.741138 0.00000000 :BAN00052: 52 0.675990 0.760207 0.00000000 :BAN00053: 53 0.716574 0.785660 0.00000000 Energy to separate low and high energystates: -0.11224 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89931 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49498 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.058692 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4423 6.1878 0.0280 2.1280 4.3143 0.0000 1.3084 1.2572 1.1936 2.4286 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4458 0.0731 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1666 0.3792 0.1998 6.1147 0.3309 0.0219 0.2471 :VZZ001: EFG INSIDE SPHERE 1 = 0.994233 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788946 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591610.0138 0.0104 0.5473 1.0443 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0840 -0.3476 0.0107 -0.5227 9.9573 -2.1087 0.0003 -2.3620 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1773 1.5809 0.2037 0.0565 0.3127 0.0101 0.3288 :VZZ002: EFG INSIDE SPHERE 2 = -4.400287 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892942 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1424 0.0056 -0.9327 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0963 0.0965 0.0800 0.1782 0.1360 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.028534 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346783 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3414 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1425 5.3196 0.0074 0.0096 0.1442 0.0019 0.1042 :VZZ004: EFG INSIDE SPHERE 4 = 1.324386 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.910797785 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3109172469 = 26.1775543679 sum_i Sigma_oo(i)*n(i)/2= 81.9422253561 *n/2= 81.9498992355 :EORB -0.681917834464 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.384837770 Ry :2S 001: 2S -59.310140212 Ry :2PP001: 2P* -51.012255084 Ry :2P 001: 2P -50.094840432 Ry :3S 001: 3S -5.978533039 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.199 0.000 0.000 -618.199 :1S 002: 1S -860.211996353 Ry :2S 002: 2S -108.345173551 Ry :2PP002: 2P* -96.701621684 Ry :2P 002: 2P -94.014351106 Ry :3S 002: 3S -13.102595427 Ry :3PP002: 3P* -9.191572432 Ry :3P 002: 3P -8.822536202 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.498 0.000 0.000 97.498 :1S 003: 1S -289.310717685 Ry :2S 003: 2S -29.514755678 Ry :2PP003: 2P* -23.843401790 Ry :2P 003: 2P -23.572366122 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777373032 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.975073 0.000000 14883.109568 14889.084641 :RTO002: 2 39.003182 0.000000 34991.540529 35030.543711 :RTO003: 3 61.133647 0.000000 6037.071540 6098.205186 :RTO004: 4 23.386945 0.000000 439.213030 462.599975 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8252026 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0577583 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7880866 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929416 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467830 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8271554 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0588692 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878697 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929398 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467436 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015996 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002258 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000041 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000337 :DIS : CHARGE DISTANCE ( 0.0015996 for atom 1 spin 1) 0.0004658 :BIG check (qbig,qrms,qtot) 0.533D-03 0.571D-03 0.466D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95638 DISTAN 0.0001861 :CHARG: CLM CHARGE TOTAL 4.31732 DISTAN 0.0004813 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.455D+01 :INFO : Number of Memory Steps 8 Skipping 470 :INFO : Reduction 1.0065 Expected 0.0316 Next 0.0283 All 0.9974 :INFO : Bounds 0.502D-01 0.200D+00 0.353D+01 0.502D-01 :DIRM : MEMORY 8/8 RESCALE 4.546 RED 1.007 PRED 0.032 NEXT 0.028 :INFO : DMIXM and Projections 0.502D-01 0.283D-01 :DIRP : |BROYD|= 0.433D-04 |PRATT|= 0.156D-03 ANGLE= 103.7 DEGREES :DIRB : |BROYD|= 0.115D-03 |PRATT|= 0.102D-02 ANGLE= 113.7 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8271508 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0588710 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878690 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929405 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467442 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.909760 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.729 0.000 0.000 174.729 partial forces :FOR003: 3.ATOM 3.010 0.000 0.000 -3.010 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.729 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.010 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.729000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.010000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE954:954. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39250E+00 :EFG001: EFG = 0.99331 *10**21 V / m**2 V20 TOT/SRF= 0.86023 -0.02295 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49665 0.00000 0.00000 -0.49665 0.00000 0.00000 0.00000 -0.49665 0.00000 0.00000 -0.49665 0.00000 0.00000 0.00000 0.99331 0.00000 0.00000 0.99331 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17754E+00 :EFG002: EFG = -4.38617 *10**21 V / m**2 V20 TOT/SRF= -3.79853 -0.01397 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19308 0.00000 0.00000 2.19308 0.00000 0.00000 0.00000 2.19308 0.00000 0.00000 2.19308 0.00000 0.00000 0.00000 -4.38617 0.00000 0.00000 -4.38617 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10536E+00 :EFG003: EFG = -0.03784 *10**21 V / m**2 V20 TOT/SRF= -0.03277 -0.01066 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.01892 0.00000 0.00000 0.01892 0.00000 0.00000 0.00000 0.01892 0.00000 0.00000 0.01892 0.00000 0.00000 0.00000 -0.03784 0.00000 0.00000 -0.03784 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51435E+00 :EFG004: EFG = 1.30602 *10**21 V / m**2 V20 TOT/SRF= 1.13105 -0.01525 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65301 0.00000 0.00000 -0.65301 0.00000 0.00000 0.00000 -0.65301 0.00000 0.00000 -0.65301 0.00000 0.00000 0.00000 1.30602 0.00000 0.00000 1.30602 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 792.932 0.000 0.000 792.932 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.520 0.000 0.000 -100.520 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153618E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153618E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897581E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897581E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312451E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312451E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105032E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105032E-01 :DEN : DENSITY INTEGRALS = -7306.544486 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51822 0.20496 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28690 -0.51822 -0.76868 v5,v5c,v5x -0.51987 0.20496 -0.72483 :VZERY:v0,v0c,v0x -0.71386 0.00000 -0.71386 v5,v5c,v5x -0.71386 0.00000 -0.71386 :VZERX:v0,v0c,v0x 0.14893 0.74862 -0.59969 v5,v5c,v5x 0.14893 0.74862 -0.59969 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3150 E(BOTTOM)= 0.070 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4904201 -3.4904201 -3.4840270 -3.4840270 -3.4811953 :EIG00006: -3.4797822 -2.5413689 -2.5386234 -2.1099706 -2.1098067 :EIG00011: -2.1090057 -2.1090055 -2.1086508 -2.1086508 -2.1085722 :EIG00016: -2.1085722 -2.1071882 -2.1071745 -1.3820201 -1.3256380 :EIG00021: -1.1457389 -1.1457389 -1.1417487 -1.1414273 -1.1414273 :EIG00026: -1.1166738 -0.4272974 -0.3423635 -0.0393783 -0.0393783 :EIG00031: -0.0338225 0.0032392 0.0698066 0.0698066 0.1104684 :EIG00036: 0.1570109 0.1958986 0.1958986 0.2387405 0.2829259 :EIG00041: 0.2829259 0.3504789 0.3763677 0.3990817 0.4225410 :EIG00046: 0.4225410 0.4451257 0.4999557 0.6154342 0.6154342 :EIG00051: 0.6699304 0.6776569 0.7194760 0.7198082 0.7793820 :EIG00056: 0.7976373 0.8168124 0.8668812 0.8668812 0.8748474 :EIG00061: 0.8778928 0.8778928 0.9235853 0.9292889 1.0158686 :EIG00066: 1.0246558 1.0246558 1.1679488 1.2417348 1.2549942 :EIG00071: 1.2549942 1.2789309 1.4460447 1.4484300 1.4513273 :EIG00076: 1.4513273 1.4624389 1.4624389 1.5029393 1.5632947 :EIG00081: 1.6045827 1.6794958 1.7254997 1.7284234 1.7284234 :EIG00086: 1.7945344 1.8117950 1.8117950 1.8269492 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181194 0.227210 2.00000000 :BAN00039: 39 0.206518 0.284494 2.00000000 :BAN00040: 40 0.227771 0.285186 2.00000000 :BAN00041: 41 0.262603 0.317338 2.00000000 :BAN00042: 42 0.284781 0.353073 2.00000000 :BAN00043: 43 0.288660 0.388010 2.00000000 :BAN00044: 44 0.291053 0.399089 2.00000000 :BAN00045: 45 0.347834 0.423025 1.91159149 :BAN00046: 46 0.347834 0.423025 1.87317842 :BAN00047: 47 0.377802 0.509086 0.11843235 :BAN00048: 48 0.378001 0.523440 0.09679774 :BAN00049: 49 0.469599 0.615434 0.00000000 :BAN00050: 50 0.469599 0.615434 0.00000000 :BAN00051: 51 0.658950 0.741138 0.00000000 :BAN00052: 52 0.675990 0.760207 0.00000000 :BAN00053: 53 0.716574 0.785661 0.00000000 Energy to separate low and high energystates: -0.11224 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89931 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49498 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.058677 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4423 6.1878 0.0280 2.1280 4.3143 0.0000 1.3084 1.2572 1.1936 2.4286 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4458 0.0731 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1666 0.3792 0.1998 6.1147 0.3309 0.0219 0.2471 :VZZ001: EFG INSIDE SPHERE 1 = 0.994223 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788951 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591610.0138 0.0104 0.5473 1.0443 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0840 -0.3476 0.0107 -0.5227 9.9573 -2.1087 0.0003 -2.3620 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1773 1.5810 0.2037 0.0565 0.3127 0.0101 0.3288 :VZZ002: EFG INSIDE SPHERE 2 = -4.400399 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892943 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1424 0.0056 -0.9327 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0963 0.0965 0.0800 0.1782 0.1360 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.028537 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346782 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3414 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1425 5.3196 0.0074 0.0096 0.1442 0.0019 0.1042 :VZZ004: EFG INSIDE SPHERE 4 = 1.324380 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.910748295 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3109172469 = 26.1775543679 sum_i Sigma_oo(i)*n(i)/2= 81.9422253561 *n/2= 81.9498992355 :EORB -0.681917834464 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.384834947 Ry :2S 001: 2S -59.310136896 Ry :2PP001: 2P* -51.012251820 Ry :2P 001: 2P -50.094837164 Ry :3S 001: 3S -5.978530539 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.208 0.000 0.000 -618.208 :1S 002: 1S -860.211998089 Ry :2S 002: 2S -108.345174916 Ry :2PP002: 2P* -96.701623104 Ry :2P 002: 2P -94.014352520 Ry :3S 002: 3S -13.102596286 Ry :3PP002: 3P* -9.191573287 Ry :3P 002: 3P -8.822537048 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.509 0.000 0.000 97.509 :1S 003: 1S -289.310717474 Ry :2S 003: 2S -29.514755601 Ry :2PP003: 2P* -23.843401699 Ry :2P 003: 2P -23.572366031 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777370889 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.975072 0.000000 14883.109763 14889.084834 :RTO002: 2 39.003189 0.000000 34991.540773 35030.543962 :RTO003: 3 61.133649 0.000000 6037.071573 6098.205221 :RTO004: 4 23.386940 0.000000 439.213028 462.599967 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8252225 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0577433 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7880912 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929428 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467822 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8271508 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0588710 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878690 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929405 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467442 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016151 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002298 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000045 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000314 :DIS : CHARGE DISTANCE ( 0.0016151 for atom 1 spin 1) 0.0004702 :BIG check (qbig,qrms,qtot) 0.538D-03 0.577D-03 0.470D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95636 DISTAN 0.0001868 :CHARG: CLM CHARGE TOTAL 4.31732 DISTAN 0.0004855 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.465D+01 :INFO : Number of Memory Steps 8 Skipping 471 :INFO : Reduction 1.0061 Expected 0.0283 Next 0.0264 All 1.0084 :INFO : Bounds 0.497D-01 0.200D+00 0.379D+01 0.497D-01 :DIRM : MEMORY 8/8 RESCALE 4.645 RED 1.006 PRED 0.028 NEXT 0.026 :INFO : DMIXM and Projections 0.497D-01 0.264D-01 :DIRP : |BROYD|= 0.539D-04 |PRATT|= 0.159D-03 ANGLE= 104.9 DEGREES :DIRB : |BROYD|= 0.133D-03 |PRATT|= 0.102D-02 ANGLE= 115.2 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8271450 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0588732 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878677 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929413 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467453 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.909756 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.724 0.000 0.000 174.724 partial forces :FOR003: 3.ATOM 3.011 0.000 0.000 -3.011 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.724 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.011 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.724000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.011000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE955:955. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39250E+00 :EFG001: EFG = 0.99274 *10**21 V / m**2 V20 TOT/SRF= 0.85974 -0.02294 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49637 0.00000 0.00000 -0.49637 0.00000 0.00000 0.00000 -0.49637 0.00000 0.00000 -0.49637 0.00000 0.00000 0.00000 0.99274 0.00000 0.00000 0.99274 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17754E+00 :EFG002: EFG = -4.38622 *10**21 V / m**2 V20 TOT/SRF= -3.79858 -0.01397 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19311 0.00000 0.00000 2.19311 0.00000 0.00000 0.00000 2.19311 0.00000 0.00000 2.19311 0.00000 0.00000 0.00000 -4.38622 0.00000 0.00000 -4.38622 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10536E+00 :EFG003: EFG = -0.03769 *10**21 V / m**2 V20 TOT/SRF= -0.03264 -0.01066 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.01884 0.00000 0.00000 0.01884 0.00000 0.00000 0.00000 0.01884 0.00000 0.00000 0.01884 0.00000 0.00000 0.00000 -0.03769 0.00000 0.00000 -0.03769 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51435E+00 :EFG004: EFG = 1.30604 *10**21 V / m**2 V20 TOT/SRF= 1.13106 -0.01525 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65302 0.00000 0.00000 -0.65302 0.00000 0.00000 0.00000 -0.65302 0.00000 0.00000 -0.65302 0.00000 0.00000 0.00000 1.30604 0.00000 0.00000 1.30604 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 792.943 0.000 0.000 792.943 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.540 0.000 0.000 -100.540 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153772E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153772E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897652E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897652E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312443E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312443E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105038E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105038E-01 :DEN : DENSITY INTEGRALS = -7306.544548 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51822 0.20496 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28690 -0.51822 -0.76868 v5,v5c,v5x -0.51987 0.20496 -0.72483 :VZERY:v0,v0c,v0x -0.71386 0.00000 -0.71386 v5,v5c,v5x -0.71386 0.00000 -0.71386 :VZERX:v0,v0c,v0x 0.14893 0.74862 -0.59969 v5,v5c,v5x 0.14893 0.74862 -0.59969 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3150 E(BOTTOM)= 0.070 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4904171 -3.4904171 -3.4840240 -3.4840240 -3.4811932 :EIG00006: -3.4797801 -2.5413687 -2.5386233 -2.1099723 -2.1098084 :EIG00011: -2.1090074 -2.1090072 -2.1086525 -2.1086525 -2.1085740 :EIG00016: -2.1085740 -2.1071900 -2.1071763 -1.3820186 -1.3256362 :EIG00021: -1.1457387 -1.1457387 -1.1417487 -1.1414271 -1.1414271 :EIG00026: -1.1166736 -0.4272977 -0.3423640 -0.0393768 -0.0393768 :EIG00031: -0.0338212 0.0032408 0.0698083 0.0698083 0.1104686 :EIG00036: 0.1570120 0.1958995 0.1958995 0.2387427 0.2829264 :EIG00041: 0.2829264 0.3504801 0.3763686 0.3990844 0.4225422 :EIG00046: 0.4225422 0.4451284 0.4999558 0.6154348 0.6154348 :EIG00051: 0.6699303 0.6776571 0.7194769 0.7198081 0.7793821 :EIG00056: 0.7976374 0.8168124 0.8668813 0.8668813 0.8748473 :EIG00061: 0.8778928 0.8778928 0.9235854 0.9292891 1.0158686 :EIG00066: 1.0246558 1.0246558 1.1679491 1.2417346 1.2549940 :EIG00071: 1.2549940 1.2789307 1.4460448 1.4484295 1.4513274 :EIG00076: 1.4513274 1.4624391 1.4624391 1.5029393 1.5632948 :EIG00081: 1.6045827 1.6794958 1.7255001 1.7284232 1.7284232 :EIG00086: 1.7945348 1.8117949 1.8117949 1.8269493 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181194 0.227210 2.00000000 :BAN00039: 39 0.206519 0.284496 2.00000000 :BAN00040: 40 0.227772 0.285187 2.00000000 :BAN00041: 41 0.262603 0.317341 2.00000000 :BAN00042: 42 0.284783 0.353074 2.00000000 :BAN00043: 43 0.288661 0.388011 2.00000000 :BAN00044: 44 0.291053 0.399092 2.00000000 :BAN00045: 45 0.347836 0.423027 1.91159249 :BAN00046: 46 0.347836 0.423027 1.87317623 :BAN00047: 47 0.377804 0.509087 0.11843255 :BAN00048: 48 0.378003 0.523440 0.09679872 :BAN00049: 49 0.469601 0.615435 0.00000000 :BAN00050: 50 0.469601 0.615435 0.00000000 :BAN00051: 51 0.658950 0.741139 0.00000000 :BAN00052: 52 0.675990 0.760207 0.00000000 :BAN00053: 53 0.716574 0.785661 0.00000000 Energy to separate low and high energystates: -0.11224 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89931 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49499 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.058660 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4423 6.1878 0.0280 2.1280 4.3143 0.0000 1.3084 1.2572 1.1936 2.4286 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4458 0.0731 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1666 0.3792 0.1998 6.1147 0.3309 0.0219 0.2471 :VZZ001: EFG INSIDE SPHERE 1 = 0.994027 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788957 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591710.0138 0.0104 0.5473 1.0443 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0840 -0.3476 0.0107 -0.5227 9.9573 -2.1087 0.0003 -2.3620 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1773 1.5810 0.2037 0.0565 0.3127 0.0101 0.3288 :VZZ002: EFG INSIDE SPHERE 2 = -4.400509 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892944 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1424 0.0056 -0.9327 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0963 0.0965 0.0800 0.1783 0.1360 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.028537 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346780 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1425 5.3196 0.0074 0.0096 0.1442 0.0019 0.1042 :VZZ004: EFG INSIDE SPHERE 4 = 1.324379 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.910698669 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3109172469 = 26.1775543679 sum_i Sigma_oo(i)*n(i)/2= 81.9422253561 *n/2= 81.9498992355 :EORB -0.681917834464 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.384831776 Ry :2S 001: 2S -59.310133089 Ry :2PP001: 2P* -51.012248082 Ry :2P 001: 2P -50.094833420 Ry :3S 001: 3S -5.978527721 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.222 0.000 0.000 -618.222 :1S 002: 1S -860.212001438 Ry :2S 002: 2S -108.345177691 Ry :2PP002: 2P* -96.701625970 Ry :2P 002: 2P -94.014355374 Ry :3S 002: 3S -13.102598113 Ry :3PP002: 3P* -9.191575104 Ry :3P 002: 3P -8.822538848 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.526 0.000 0.000 97.526 :1S 003: 1S -289.310717206 Ry :2S 003: 2S -29.514755430 Ry :2PP003: 2P* -23.843401518 Ry :2P 003: 2P -23.572365852 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777366974 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.975070 0.000000 14883.110009 14889.085079 :RTO002: 2 39.003205 0.000000 34991.541092 35030.544297 :RTO003: 3 61.133652 0.000000 6037.071615 6098.205266 :RTO004: 4 23.386930 0.000000 439.213025 462.599955 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8252459 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0577259 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7880974 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929441 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467804 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8271450 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0588732 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878677 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929413 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467453 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016336 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002353 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000050 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000277 :DIS : CHARGE DISTANCE ( 0.0016336 for atom 1 spin 1) 0.0004754 :BIG check (qbig,qrms,qtot) 0.545D-03 0.584D-03 0.475D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95634 DISTAN 0.0001877 :CHARG: CLM CHARGE TOTAL 4.31732 DISTAN 0.0004904 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.475D+01 :INFO : Number of Memory Steps 8 Skipping 472 :INFO : Reduction 1.0074 Expected 0.0264 Next 0.0260 All 1.0100 :INFO : Bounds 0.493D-01 0.200D+00 0.385D+01 0.493D-01 :DIRM : MEMORY 8/8 RESCALE 4.753 RED 1.007 PRED 0.026 NEXT 0.026 :INFO : DMIXM and Projections 0.493D-01 0.260D-01 :DIRP : |BROYD|= 0.197D-04 |PRATT|= 0.162D-03 ANGLE= 104.0 DEGREES :DIRB : |BROYD|= 0.280D-04 |PRATT|= 0.103D-02 ANGLE= 104.6 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8271433 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0588738 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878670 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929418 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467457 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.909753 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.721 0.000 0.000 174.721 partial forces :FOR003: 3.ATOM 3.014 0.000 0.000 -3.014 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.721 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.014 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.721000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.014000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE956:956. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39249E+00 :EFG001: EFG = 0.99237 *10**21 V / m**2 V20 TOT/SRF= 0.85941 -0.02294 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49618 0.00000 0.00000 -0.49618 0.00000 0.00000 0.00000 -0.49618 0.00000 0.00000 -0.49618 0.00000 0.00000 0.00000 0.99237 0.00000 0.00000 0.99237 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17754E+00 :EFG002: EFG = -4.38639 *10**21 V / m**2 V20 TOT/SRF= -3.79872 -0.01397 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19319 0.00000 0.00000 2.19319 0.00000 0.00000 0.00000 2.19319 0.00000 0.00000 2.19319 0.00000 0.00000 0.00000 -4.38639 0.00000 0.00000 -4.38639 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10536E+00 :EFG003: EFG = -0.03762 *10**21 V / m**2 V20 TOT/SRF= -0.03258 -0.01066 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.01881 0.00000 0.00000 0.01881 0.00000 0.00000 0.00000 0.01881 0.00000 0.00000 0.01881 0.00000 0.00000 0.00000 -0.03762 0.00000 0.00000 -0.03762 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51435E+00 :EFG004: EFG = 1.30605 *10**21 V / m**2 V20 TOT/SRF= 1.13107 -0.01525 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65302 0.00000 0.00000 -0.65302 0.00000 0.00000 0.00000 -0.65302 0.00000 0.00000 -0.65302 0.00000 0.00000 0.00000 1.30605 0.00000 0.00000 1.30605 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 792.971 0.000 0.000 792.971 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.550 0.000 0.000 -100.550 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153833E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153833E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897653E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897653E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312440E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312440E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105041E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105041E-01 :DEN : DENSITY INTEGRALS = -7306.544491 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51822 0.20496 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28690 -0.51822 -0.76868 v5,v5c,v5x -0.51987 0.20496 -0.72483 :VZERY:v0,v0c,v0x -0.71386 0.00000 -0.71386 v5,v5c,v5x -0.71386 0.00000 -0.71386 :VZERX:v0,v0c,v0x 0.14893 0.74862 -0.59969 v5,v5c,v5x 0.14893 0.74862 -0.59969 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3150 E(BOTTOM)= 0.070 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4904175 -3.4904175 -3.4840244 -3.4840244 -3.4811933 :EIG00006: -3.4797803 -2.5413682 -2.5386228 -2.1099734 -2.1098095 :EIG00011: -2.1090085 -2.1090082 -2.1086536 -2.1086536 -2.1085750 :EIG00016: -2.1085750 -2.1071911 -2.1071774 -1.3820175 -1.3256350 :EIG00021: -1.1457382 -1.1457382 -1.1417483 -1.1414266 -1.1414266 :EIG00026: -1.1166731 -0.4272984 -0.3423646 -0.0393757 -0.0393757 :EIG00031: -0.0338203 0.0032419 0.0698094 0.0698094 0.1104683 :EIG00036: 0.1570116 0.1958990 0.1958990 0.2387422 0.2829258 :EIG00041: 0.2829258 0.3504798 0.3763684 0.3990840 0.4225418 :EIG00046: 0.4225418 0.4451281 0.4999558 0.6154345 0.6154345 :EIG00051: 0.6699301 0.6776573 0.7194765 0.7198083 0.7793825 :EIG00056: 0.7976377 0.8168128 0.8668815 0.8668815 0.8748474 :EIG00061: 0.8778930 0.8778930 0.9235856 0.9292889 1.0158685 :EIG00066: 1.0246557 1.0246557 1.1679490 1.2417343 1.2549939 :EIG00071: 1.2549939 1.2789310 1.4460443 1.4484290 1.4513271 :EIG00076: 1.4513271 1.4624392 1.4624392 1.5029393 1.5632945 :EIG00081: 1.6045828 1.6794959 1.7255001 1.7284231 1.7284231 :EIG00086: 1.7945354 1.8117947 1.8117947 1.8269492 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181193 0.227210 2.00000000 :BAN00039: 39 0.206518 0.284495 2.00000000 :BAN00040: 40 0.227772 0.285187 2.00000000 :BAN00041: 41 0.262603 0.317340 2.00000000 :BAN00042: 42 0.284782 0.353074 2.00000000 :BAN00043: 43 0.288661 0.388011 2.00000000 :BAN00044: 44 0.291053 0.399091 2.00000000 :BAN00045: 45 0.347835 0.423026 1.91159250 :BAN00046: 46 0.347835 0.423026 1.87317641 :BAN00047: 47 0.377804 0.509086 0.11843235 :BAN00048: 48 0.378003 0.523440 0.09679874 :BAN00049: 49 0.469601 0.615434 0.00000000 :BAN00050: 50 0.469601 0.615434 0.00000000 :BAN00051: 51 0.658951 0.741139 0.00000000 :BAN00052: 52 0.675990 0.760207 0.00000000 :BAN00053: 53 0.716573 0.785661 0.00000000 Energy to separate low and high energystates: -0.11224 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89931 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49499 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.058660 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4423 6.1878 0.0280 2.1280 4.3143 0.0000 1.3084 1.2572 1.1936 2.4286 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4458 0.0731 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1666 0.3792 0.1998 6.1147 0.3309 0.0219 0.2471 :VZZ001: EFG INSIDE SPHERE 1 = 0.994085 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788958 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591710.0138 0.0104 0.5473 1.0443 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0840 -0.3476 0.0107 -0.5227 9.9573 -2.1087 0.0003 -2.3620 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1773 1.5810 0.2037 0.0565 0.3127 0.0101 0.3288 :VZZ002: EFG INSIDE SPHERE 2 = -4.400487 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892944 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1424 0.0056 -0.9327 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0963 0.0965 0.0800 0.1782 0.1360 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.028533 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346780 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1425 5.3196 0.0074 0.0096 0.1442 0.0019 0.1042 :VZZ004: EFG INSIDE SPHERE 4 = 1.324387 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.910711244 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3109172469 = 26.1775543679 sum_i Sigma_oo(i)*n(i)/2= 81.9422253561 *n/2= 81.9498992355 :EORB -0.681917834464 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.384832722 Ry :2S 001: 2S -59.310133557 Ry :2PP001: 2P* -51.012248614 Ry :2P 001: 2P -50.094833946 Ry :3S 001: 3S -5.978527986 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.243 0.000 0.000 -618.243 :1S 002: 1S -860.212003104 Ry :2S 002: 2S -108.345179127 Ry :2PP002: 2P* -96.701627442 Ry :2P 002: 2P -94.014356841 Ry :3S 002: 3S -13.102599209 Ry :3PP002: 3P* -9.191576198 Ry :3P 002: 3P -8.822539936 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.534 0.000 0.000 97.534 :1S 003: 1S -289.310716760 Ry :2S 003: 2S -29.514754970 Ry :2PP003: 2P* -23.843401060 Ry :2P 003: 2P -23.572365393 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777365209 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.975071 0.000000 14883.110145 14889.085217 :RTO002: 2 39.003217 0.000000 34991.541246 35030.544463 :RTO003: 3 61.133650 0.000000 6037.071636 6098.205286 :RTO004: 4 23.386927 0.000000 439.213024 462.599951 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8252460 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0577261 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7880983 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929439 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467795 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8271433 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0588738 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878670 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929418 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467457 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016350 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002363 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000050 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000263 :DIS : CHARGE DISTANCE ( 0.0016350 for atom 1 spin 1) 0.0004756 :BIG check (qbig,qrms,qtot) 0.545D-03 0.584D-03 0.476D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95633 DISTAN 0.0001880 :CHARG: CLM CHARGE TOTAL 4.31732 DISTAN 0.0004907 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.487D+01 :INFO : Number of Memory Steps 8 Skipping 473 :INFO : Reduction 1.0011 Expected 0.0260 Next 0.0258 All 1.0007 :INFO : Bounds 0.492D-01 0.200D+00 0.387D+01 0.492D-01 :DIRM : MEMORY 8/8 RESCALE 4.869 RED 1.001 PRED 0.026 NEXT 0.026 :INFO : DMIXM and Projections 0.492D-01 0.258D-01 :DIRP : |BROYD|= 0.409D-04 |PRATT|= 0.166D-03 ANGLE= 108.1 DEGREES :DIRB : |BROYD|= 0.583D-04 |PRATT|= 0.103D-02 ANGLE= 106.1 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8271401 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0588750 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878657 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929429 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467463 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.909753 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.728 0.000 0.000 174.728 partial forces :FOR003: 3.ATOM 3.016 0.000 0.000 -3.016 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.728 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.016 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.728000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.016000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE957:957. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39249E+00 :EFG001: EFG = 0.99171 *10**21 V / m**2 V20 TOT/SRF= 0.85885 -0.02294 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49585 0.00000 0.00000 -0.49585 0.00000 0.00000 0.00000 -0.49585 0.00000 0.00000 -0.49585 0.00000 0.00000 0.00000 0.99171 0.00000 0.00000 0.99171 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17754E+00 :EFG002: EFG = -4.38674 *10**21 V / m**2 V20 TOT/SRF= -3.79903 -0.01397 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19337 0.00000 0.00000 2.19337 0.00000 0.00000 0.00000 2.19337 0.00000 0.00000 2.19337 0.00000 0.00000 0.00000 -4.38674 0.00000 0.00000 -4.38674 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10536E+00 :EFG003: EFG = -0.03747 *10**21 V / m**2 V20 TOT/SRF= -0.03245 -0.01065 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.01874 0.00000 0.00000 0.01874 0.00000 0.00000 0.00000 0.01874 0.00000 0.00000 0.01874 0.00000 0.00000 0.00000 -0.03747 0.00000 0.00000 -0.03747 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51435E+00 :EFG004: EFG = 1.30607 *10**21 V / m**2 V20 TOT/SRF= 1.13109 -0.01525 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65303 0.00000 0.00000 -0.65303 0.00000 0.00000 0.00000 -0.65303 0.00000 0.00000 -0.65303 0.00000 0.00000 0.00000 1.30607 0.00000 0.00000 1.30607 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 793.032 0.000 0.000 793.032 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.569 0.000 0.000 -100.569 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153949E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153949E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897640E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897640E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312433E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312433E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105047E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105047E-01 :DEN : DENSITY INTEGRALS = -7306.544360 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51822 0.20497 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28690 -0.51822 -0.76868 v5,v5c,v5x -0.51987 0.20497 -0.72483 :VZERY:v0,v0c,v0x -0.71386 0.00000 -0.71386 v5,v5c,v5x -0.71386 0.00000 -0.71386 :VZERX:v0,v0c,v0x 0.14892 0.74862 -0.59969 v5,v5c,v5x 0.14892 0.74862 -0.59969 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3150 E(BOTTOM)= 0.070 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4904185 -3.4904185 -3.4840254 -3.4840254 -3.4811943 :EIG00006: -3.4797813 -2.5413671 -2.5386217 -2.1099754 -2.1098115 :EIG00011: -2.1090105 -2.1090102 -2.1086556 -2.1086556 -2.1085770 :EIG00016: -2.1085770 -2.1071931 -2.1071794 -1.3820155 -1.3256328 :EIG00021: -1.1457370 -1.1457370 -1.1417474 -1.1414254 -1.1414254 :EIG00026: -1.1166721 -0.4272999 -0.3423658 -0.0393737 -0.0393737 :EIG00031: -0.0338187 0.0032439 0.0698115 0.0698115 0.1104675 :EIG00036: 0.1570107 0.1958977 0.1958977 0.2387411 0.2829245 :EIG00041: 0.2829245 0.3504787 0.3763676 0.3990829 0.4225406 :EIG00046: 0.4225406 0.4451270 0.4999555 0.6154337 0.6154337 :EIG00051: 0.6699296 0.6776577 0.7194758 0.7198085 0.7793836 :EIG00056: 0.7976385 0.8168138 0.8668820 0.8668820 0.8748478 :EIG00061: 0.8778936 0.8778936 0.9235859 0.9292883 1.0158685 :EIG00066: 1.0246553 1.0246553 1.1679488 1.2417338 1.2549937 :EIG00071: 1.2549937 1.2789315 1.4460432 1.4484279 1.4513263 :EIG00076: 1.4513263 1.4624393 1.4624393 1.5029393 1.5632939 :EIG00081: 1.6045828 1.6794961 1.7255000 1.7284228 1.7284228 :EIG00086: 1.7945367 1.8117944 1.8117944 1.8269490 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181192 0.227209 2.00000000 :BAN00039: 39 0.206517 0.284494 2.00000000 :BAN00040: 40 0.227770 0.285186 2.00000000 :BAN00041: 41 0.262602 0.317339 2.00000000 :BAN00042: 42 0.284781 0.353073 2.00000000 :BAN00043: 43 0.288660 0.388010 2.00000000 :BAN00044: 44 0.291052 0.399090 2.00000000 :BAN00045: 45 0.347834 0.423025 1.91159269 :BAN00046: 46 0.347834 0.423025 1.87317697 :BAN00047: 47 0.377803 0.509086 0.11843197 :BAN00048: 48 0.378002 0.523439 0.09679837 :BAN00049: 49 0.469600 0.615434 0.00000000 :BAN00050: 50 0.469600 0.615434 0.00000000 :BAN00051: 51 0.658951 0.741139 0.00000000 :BAN00052: 52 0.675991 0.760207 0.00000000 :BAN00053: 53 0.716573 0.785661 0.00000000 Energy to separate low and high energystates: -0.11223 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89931 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49499 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.058664 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4423 6.1878 0.0280 2.1280 4.3143 0.0000 1.3084 1.2572 1.1936 2.4286 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4458 0.0731 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1666 0.3792 0.1998 6.1147 0.3309 0.0219 0.2471 :VZZ001: EFG INSIDE SPHERE 1 = 0.994092 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788959 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591710.0138 0.0104 0.5473 1.0443 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0840 -0.3476 0.0107 -0.5227 9.9573 -2.1087 0.0003 -2.3620 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1773 1.5810 0.2037 0.0565 0.3127 0.0101 0.3288 :VZZ002: EFG INSIDE SPHERE 2 = -4.400479 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892943 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1424 0.0056 -0.9327 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0963 0.0965 0.0800 0.1782 0.1360 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.028524 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346778 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1425 5.3196 0.0074 0.0096 0.1442 0.0019 0.1042 :VZZ004: EFG INSIDE SPHERE 4 = 1.324404 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.910745421 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3109172469 = 26.1775543679 sum_i Sigma_oo(i)*n(i)/2= 81.9422253561 *n/2= 81.9498992355 :EORB -0.681917834464 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.384835307 Ry :2S 001: 2S -59.310135076 Ry :2PP001: 2P* -51.012250275 Ry :2P 001: 2P -50.094835595 Ry :3S 001: 3S -5.978528940 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.286 0.000 0.000 -618.286 :1S 002: 1S -860.212006164 Ry :2S 002: 2S -108.345181784 Ry :2PP002: 2P* -96.701630161 Ry :2P 002: 2P -94.014359552 Ry :3S 002: 3S -13.102601279 Ry :3PP002: 3P* -9.191578263 Ry :3P 002: 3P -8.822541991 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.549 0.000 0.000 97.549 :1S 003: 1S -289.310715897 Ry :2S 003: 2S -29.514754009 Ry :2PP003: 2P* -23.843400110 Ry :2P 003: 2P -23.572364443 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777362195 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.975079 0.000000 14883.110420 14889.085498 :RTO002: 2 39.003241 0.000000 34991.541553 35030.544794 :RTO003: 3 61.133647 0.000000 6037.071678 6098.205325 :RTO004: 4 23.386922 0.000000 439.213022 462.599944 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8252424 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0577296 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7880992 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929429 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467779 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8271401 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0588750 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878657 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929429 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467463 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016356 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002373 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000055 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000242 :DIS : CHARGE DISTANCE ( 0.0016356 for atom 1 spin 1) 0.0004757 :BIG check (qbig,qrms,qtot) 0.545D-03 0.584D-03 0.476D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95631 DISTAN 0.0001886 :CHARG: CLM CHARGE TOTAL 4.31732 DISTAN 0.0004909 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.499D+01 :INFO : Number of Memory Steps 8 Skipping 474 :INFO : Reduction 1.0020 Expected 0.0258 Next 0.0260 All 1.0005 :INFO : Bounds 0.492D-01 0.200D+00 0.384D+01 0.492D-01 :DIRM : MEMORY 8/8 RESCALE 4.992 RED 1.002 PRED 0.026 NEXT 0.026 :INFO : DMIXM and Projections 0.492D-01 0.260D-01 :DIRP : |BROYD|= 0.711D-06 |PRATT|= 0.171D-03 ANGLE= 59.6 DEGREES :DIRB : |BROYD|= 0.244D-05 |PRATT|= 0.103D-02 ANGLE= 84.1 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8271401 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0588750 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878657 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929429 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467463 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.909754 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.746 0.000 0.000 174.746 partial forces :FOR003: 3.ATOM 3.020 0.000 0.000 -3.020 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.746 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.020 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.746000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.020000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE958:958. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39249E+00 :EFG001: EFG = 0.99170 *10**21 V / m**2 V20 TOT/SRF= 0.85884 -0.02294 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49585 0.00000 0.00000 -0.49585 0.00000 0.00000 0.00000 -0.49585 0.00000 0.00000 -0.49585 0.00000 0.00000 0.00000 0.99170 0.00000 0.00000 0.99170 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17754E+00 :EFG002: EFG = -4.38673 *10**21 V / m**2 V20 TOT/SRF= -3.79902 -0.01397 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19337 0.00000 0.00000 2.19337 0.00000 0.00000 0.00000 2.19337 0.00000 0.00000 2.19337 0.00000 0.00000 0.00000 -4.38673 0.00000 0.00000 -4.38673 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10536E+00 :EFG003: EFG = -0.03747 *10**21 V / m**2 V20 TOT/SRF= -0.03245 -0.01065 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.01874 0.00000 0.00000 0.01874 0.00000 0.00000 0.00000 0.01874 0.00000 0.00000 0.01874 0.00000 0.00000 0.00000 -0.03747 0.00000 0.00000 -0.03747 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51435E+00 :EFG004: EFG = 1.30607 *10**21 V / m**2 V20 TOT/SRF= 1.13109 -0.01525 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65303 0.00000 0.00000 -0.65303 0.00000 0.00000 0.00000 -0.65303 0.00000 0.00000 -0.65303 0.00000 0.00000 0.00000 1.30607 0.00000 0.00000 1.30607 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 793.032 0.000 0.000 793.032 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.569 0.000 0.000 -100.569 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153950E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153950E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897642E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897642E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312433E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312433E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105047E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105047E-01 :DEN : DENSITY INTEGRALS = -7306.544359 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51822 0.20497 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28690 -0.51822 -0.76868 v5,v5c,v5x -0.51987 0.20497 -0.72483 :VZERY:v0,v0c,v0x -0.71386 0.00000 -0.71386 v5,v5c,v5x -0.71386 0.00000 -0.71386 :VZERX:v0,v0c,v0x 0.14892 0.74862 -0.59969 v5,v5c,v5x 0.14892 0.74862 -0.59969 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3150 E(BOTTOM)= 0.070 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4904185 -3.4904185 -3.4840254 -3.4840254 -3.4811943 :EIG00006: -3.4797813 -2.5413671 -2.5386217 -2.1099754 -2.1098116 :EIG00011: -2.1090105 -2.1090103 -2.1086556 -2.1086556 -2.1085771 :EIG00016: -2.1085771 -2.1071931 -2.1071794 -1.3820154 -1.3256328 :EIG00021: -1.1457370 -1.1457370 -1.1417474 -1.1414254 -1.1414254 :EIG00026: -1.1166721 -0.4272999 -0.3423658 -0.0393737 -0.0393737 :EIG00031: -0.0338187 0.0032439 0.0698116 0.0698116 0.1104675 :EIG00036: 0.1570106 0.1958977 0.1958977 0.2387410 0.2829245 :EIG00041: 0.2829245 0.3504787 0.3763676 0.3990828 0.4225406 :EIG00046: 0.4225406 0.4451270 0.4999555 0.6154337 0.6154337 :EIG00051: 0.6699296 0.6776577 0.7194758 0.7198085 0.7793836 :EIG00056: 0.7976385 0.8168138 0.8668820 0.8668820 0.8748478 :EIG00061: 0.8778936 0.8778936 0.9235859 0.9292883 1.0158685 :EIG00066: 1.0246553 1.0246553 1.1679488 1.2417338 1.2549937 :EIG00071: 1.2549937 1.2789315 1.4460432 1.4484279 1.4513263 :EIG00076: 1.4513263 1.4624393 1.4624393 1.5029393 1.5632939 :EIG00081: 1.6045829 1.6794961 1.7255000 1.7284228 1.7284228 :EIG00086: 1.7945367 1.8117944 1.8117944 1.8269490 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181192 0.227209 2.00000000 :BAN00039: 39 0.206517 0.284494 2.00000000 :BAN00040: 40 0.227770 0.285186 2.00000000 :BAN00041: 41 0.262602 0.317339 2.00000000 :BAN00042: 42 0.284781 0.353073 2.00000000 :BAN00043: 43 0.288660 0.388010 2.00000000 :BAN00044: 44 0.291052 0.399090 2.00000000 :BAN00045: 45 0.347834 0.423025 1.91159267 :BAN00046: 46 0.347834 0.423025 1.87317699 :BAN00047: 47 0.377803 0.509086 0.11843195 :BAN00048: 48 0.378002 0.523439 0.09679839 :BAN00049: 49 0.469600 0.615434 0.00000000 :BAN00050: 50 0.469600 0.615434 0.00000000 :BAN00051: 51 0.658951 0.741139 0.00000000 :BAN00052: 52 0.675991 0.760207 0.00000000 :BAN00053: 53 0.716573 0.785661 0.00000000 Energy to separate low and high energystates: -0.11223 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89931 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49499 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.058664 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4423 6.1878 0.0280 2.1280 4.3143 0.0000 1.3084 1.2572 1.1936 2.4286 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4458 0.0731 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1666 0.3792 0.1998 6.1147 0.3309 0.0219 0.2471 :VZZ001: EFG INSIDE SPHERE 1 = 0.994107 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788959 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591710.0138 0.0104 0.5473 1.0443 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0840 -0.3476 0.0107 -0.5227 9.9573 -2.1087 0.0003 -2.3620 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1773 1.5810 0.2037 0.0565 0.3127 0.0101 0.3288 :VZZ002: EFG INSIDE SPHERE 2 = -4.400478 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892943 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1424 0.0056 -0.9327 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0963 0.0965 0.0800 0.1782 0.1360 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.028525 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346778 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1425 5.3196 0.0074 0.0096 0.1442 0.0019 0.1042 :VZZ004: EFG INSIDE SPHERE 4 = 1.324405 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.910745645 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3109172469 = 26.1775543679 sum_i Sigma_oo(i)*n(i)/2= 81.9422253561 *n/2= 81.9498992355 :EORB -0.681917834464 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.384835292 Ry :2S 001: 2S -59.310135073 Ry :2PP001: 2P* -51.012250270 Ry :2P 001: 2P -50.094835590 Ry :3S 001: 3S -5.978528952 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.286 0.000 0.000 -618.286 :1S 002: 1S -860.212006225 Ry :2S 002: 2S -108.345181838 Ry :2PP002: 2P* -96.701630216 Ry :2P 002: 2P -94.014359607 Ry :3S 002: 3S -13.102601317 Ry :3PP002: 3P* -9.191578301 Ry :3P 002: 3P -8.822542029 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.549 0.000 0.000 97.549 :1S 003: 1S -289.310715883 Ry :2S 003: 2S -29.514753998 Ry :2PP003: 2P* -23.843400099 Ry :2P 003: 2P -23.572364432 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777362072 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.975077 0.000000 14883.110421 14889.085498 :RTO002: 2 39.003241 0.000000 34991.541553 35030.544794 :RTO003: 3 61.133647 0.000000 6037.071677 6098.205325 :RTO004: 4 23.386921 0.000000 439.213022 462.599943 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8252423 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0577296 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7880992 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929430 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467778 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8271401 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0588750 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878657 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929429 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467463 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016356 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002374 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000055 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000240 :DIS : CHARGE DISTANCE ( 0.0016356 for atom 1 spin 1) 0.0004756 :BIG check (qbig,qrms,qtot) 0.545D-03 0.584D-03 0.476D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95631 DISTAN 0.0001886 :CHARG: CLM CHARGE TOTAL 4.31732 DISTAN 0.0004909 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.512D+01 :INFO : Number of Memory Steps 8 Skipping 475 :INFO : Reduction 1.0000 Expected 0.0260 Next 0.0266 All 1.0000 :INFO : Bounds 0.492D-01 0.200D+00 0.376D+01 0.492D-01 :DIRM : MEMORY 8/8 RESCALE 5.125 RED 1.000 PRED 0.026 NEXT 0.027 :INFO : DMIXM and Projections 0.492D-01 0.266D-01 :DIRP : |BROYD|= 0.146D-04 |PRATT|= 0.175D-03 ANGLE= 112.1 DEGREES :DIRB : |BROYD|= 0.370D-04 |PRATT|= 0.103D-02 ANGLE= 91.6 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8271391 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0588759 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878657 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929431 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467458 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.909754 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.746 0.000 0.000 174.746 partial forces :FOR003: 3.ATOM 3.020 0.000 0.000 -3.020 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.746 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.020 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.746000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.020000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE959:959. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39249E+00 :EFG001: EFG = 0.99146 *10**21 V / m**2 V20 TOT/SRF= 0.85863 -0.02294 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49573 0.00000 0.00000 -0.49573 0.00000 0.00000 0.00000 -0.49573 0.00000 0.00000 -0.49573 0.00000 0.00000 0.00000 0.99146 0.00000 0.00000 0.99146 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17754E+00 :EFG002: EFG = -4.38690 *10**21 V / m**2 V20 TOT/SRF= -3.79917 -0.01397 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19345 0.00000 0.00000 2.19345 0.00000 0.00000 0.00000 2.19345 0.00000 0.00000 2.19345 0.00000 0.00000 0.00000 -4.38690 0.00000 0.00000 -4.38690 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10536E+00 :EFG003: EFG = -0.03742 *10**21 V / m**2 V20 TOT/SRF= -0.03241 -0.01065 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.01871 0.00000 0.00000 0.01871 0.00000 0.00000 0.00000 0.01871 0.00000 0.00000 0.01871 0.00000 0.00000 0.00000 -0.03742 0.00000 0.00000 -0.03742 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51435E+00 :EFG004: EFG = 1.30608 *10**21 V / m**2 V20 TOT/SRF= 1.13110 -0.01525 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65304 0.00000 0.00000 -0.65304 0.00000 0.00000 0.00000 -0.65304 0.00000 0.00000 -0.65304 0.00000 0.00000 0.00000 1.30608 0.00000 0.00000 1.30608 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 793.034 0.000 0.000 793.034 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.562 0.000 0.000 -100.562 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153970E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4153970E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897613E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897613E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312431E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312431E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105049E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105049E-01 :DEN : DENSITY INTEGRALS = -7306.544394 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51822 0.20496 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28690 -0.51822 -0.76868 v5,v5c,v5x -0.51987 0.20496 -0.72483 :VZERY:v0,v0c,v0x -0.71386 0.00000 -0.71386 v5,v5c,v5x -0.71386 0.00000 -0.71386 :VZERX:v0,v0c,v0x 0.14892 0.74862 -0.59969 v5,v5c,v5x 0.14892 0.74862 -0.59969 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3150 E(BOTTOM)= 0.070 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4904177 -3.4904177 -3.4840246 -3.4840246 -3.4811933 :EIG00006: -3.4797802 -2.5413675 -2.5386221 -2.1099748 -2.1098110 :EIG00011: -2.1090100 -2.1090097 -2.1086550 -2.1086550 -2.1085765 :EIG00016: -2.1085765 -2.1071925 -2.1071788 -1.3820166 -1.3256341 :EIG00021: -1.1457374 -1.1457374 -1.1417478 -1.1414257 -1.1414257 :EIG00026: -1.1166726 -0.4272995 -0.3423655 -0.0393748 -0.0393748 :EIG00031: -0.0338196 0.0032428 0.0698103 0.0698103 0.1104679 :EIG00036: 0.1570110 0.1958983 0.1958983 0.2387418 0.2829251 :EIG00041: 0.2829251 0.3504795 0.3763683 0.3990836 0.4225413 :EIG00046: 0.4225413 0.4451279 0.4999556 0.6154342 0.6154342 :EIG00051: 0.6699297 0.6776577 0.7194761 0.7198084 0.7793832 :EIG00056: 0.7976383 0.8168135 0.8668817 0.8668817 0.8748476 :EIG00061: 0.8778933 0.8778933 0.9235856 0.9292886 1.0158685 :EIG00066: 1.0246554 1.0246554 1.1679488 1.2417339 1.2549937 :EIG00071: 1.2549937 1.2789312 1.4460435 1.4484281 1.4513265 :EIG00076: 1.4513265 1.4624391 1.4624391 1.5029393 1.5632940 :EIG00081: 1.6045827 1.6794960 1.7255003 1.7284228 1.7284228 :EIG00086: 1.7945361 1.8117945 1.8117945 1.8269493 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181192 0.227209 2.00000000 :BAN00039: 39 0.206517 0.284495 2.00000000 :BAN00040: 40 0.227771 0.285186 2.00000000 :BAN00041: 41 0.262602 0.317340 2.00000000 :BAN00042: 42 0.284781 0.353074 2.00000000 :BAN00043: 43 0.288661 0.388010 2.00000000 :BAN00044: 44 0.291052 0.399091 2.00000000 :BAN00045: 45 0.347835 0.423026 1.91159261 :BAN00046: 46 0.347835 0.423026 1.87317636 :BAN00047: 47 0.377803 0.509086 0.11843208 :BAN00048: 48 0.378003 0.523440 0.09679895 :BAN00049: 49 0.469601 0.615434 0.00000000 :BAN00050: 50 0.469601 0.615434 0.00000000 :BAN00051: 51 0.658951 0.741139 0.00000000 :BAN00052: 52 0.675991 0.760207 0.00000000 :BAN00053: 53 0.716573 0.785661 0.00000000 Energy to separate low and high energystates: -0.11224 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89931 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49499 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.058659 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4423 6.1878 0.0280 2.1280 4.3143 0.0000 1.3084 1.2572 1.1936 2.4286 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4458 0.0731 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1666 0.3792 0.1998 6.1147 0.3309 0.0219 0.2471 :VZZ001: EFG INSIDE SPHERE 1 = 0.994181 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788960 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591710.0138 0.0104 0.5473 1.0443 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0840 -0.3476 0.0107 -0.5227 9.9573 -2.1087 0.0003 -2.3620 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1773 1.5810 0.2037 0.0565 0.3127 0.0101 0.3288 :VZZ002: EFG INSIDE SPHERE 2 = -4.400499 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892943 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1424 0.0056 -0.9327 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0963 0.0965 0.0800 0.1782 0.1360 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.028522 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346779 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1425 5.3196 0.0074 0.0096 0.1442 0.0019 0.1042 :VZZ004: EFG INSIDE SPHERE 4 = 1.324387 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.910732192 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3109172469 = 26.1775543679 sum_i Sigma_oo(i)*n(i)/2= 81.9422253561 *n/2= 81.9498992355 :EORB -0.681917834464 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.384834988 Ry :2S 001: 2S -59.310134406 Ry :2PP001: 2P* -51.012249653 Ry :2P 001: 2P -50.094834968 Ry :3S 001: 3S -5.978528040 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.291 0.000 0.000 -618.291 :1S 002: 1S -860.212005216 Ry :2S 002: 2S -108.345180908 Ry :2PP002: 2P* -96.701629268 Ry :2P 002: 2P -94.014358661 Ry :3S 002: 3S -13.102600698 Ry :3PP002: 3P* -9.191577686 Ry :3P 002: 3P -8.822541420 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.546 0.000 0.000 97.546 :1S 003: 1S -289.310716549 Ry :2S 003: 2S -29.514754551 Ry :2PP003: 2P* -23.843400665 Ry :2P 003: 2P -23.572364997 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777364286 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.975076 0.000000 14883.110501 14889.085577 :RTO002: 2 39.003236 0.000000 34991.541631 35030.544867 :RTO003: 3 61.133649 0.000000 6037.071691 6098.205340 :RTO004: 4 23.386926 0.000000 439.213023 462.599949 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8252476 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0577247 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7880999 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929433 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467791 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8271391 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0588759 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878657 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929431 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467458 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0016394 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002382 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000059 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000258 :DIS : CHARGE DISTANCE ( 0.0016394 for atom 1 spin 1) 0.0004773 :BIG check (qbig,qrms,qtot) 0.546D-03 0.586D-03 0.477D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95630 DISTAN 0.0001889 :CHARG: CLM CHARGE TOTAL 4.31732 DISTAN 0.0004917 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.545D+01 :INFO : Number of Memory Steps 8 Skipping 476 :INFO : Reduction 1.0015 Expected 0.0266 Next 0.4177 All 1.0017 :INFO : Bounds 0.491D-01 0.200D+00 0.239D+00 0.491D-01 :DIRM : MEMORY 8/8 RESCALE 5.447 RED 1.002 PRED 0.027 NEXT 0.418 :INFO : DMIXM and Projections 0.491D-01 0.418D+00 :DIRP : |BROYD|= 0.393D-02 |PRATT|= 0.186D-03 ANGLE= 55.8 DEGREES :DIRB : |BROYD|= 0.762D-02 |PRATT|= 0.103D-02 ANGLE= 50.4 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8274331 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0587398 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878643 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928892 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467902 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.909752 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.743 0.000 0.000 174.743 partial forces :FOR003: 3.ATOM 3.016 0.000 0.000 -3.016 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.743 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.016 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.743000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.016000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE960:960. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39243E+00 :EFG001: EFG = 1.00295 *10**21 V / m**2 V20 TOT/SRF= 0.86858 -0.02318 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50147 0.00000 0.00000 -0.50147 0.00000 0.00000 0.00000 -0.50147 0.00000 0.00000 -0.50147 0.00000 0.00000 0.00000 1.00295 0.00000 0.00000 1.00295 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17749E+00 :EFG002: EFG = -4.37587 *10**21 V / m**2 V20 TOT/SRF= -3.78962 -0.01405 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.18794 0.00000 0.00000 2.18794 0.00000 0.00000 0.00000 2.18794 0.00000 0.00000 2.18794 0.00000 0.00000 0.00000 -4.37587 0.00000 0.00000 -4.37587 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10539E+00 :EFG003: EFG = -0.04942 *10**21 V / m**2 V20 TOT/SRF= -0.04280 -0.01075 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02471 0.00000 0.00000 0.02471 0.00000 0.00000 0.00000 0.02471 0.00000 0.00000 0.02471 0.00000 0.00000 0.00000 -0.04942 0.00000 0.00000 -0.04942 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51444E+00 :EFG004: EFG = 1.30434 *10**21 V / m**2 V20 TOT/SRF= 1.12959 -0.01520 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65217 0.00000 0.00000 -0.65217 0.00000 0.00000 0.00000 -0.65217 0.00000 0.00000 -0.65217 0.00000 0.00000 0.00000 1.30434 0.00000 0.00000 1.30434 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 793.743 0.000 0.000 793.743 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 101.160 0.000 0.000 -101.160 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4147589E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4147589E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897774E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897774E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312966E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312966E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104590E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104590E-01 :DEN : DENSITY INTEGRALS = -7306.533649 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51838 0.20507 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28709 -0.51838 -0.76871 v5,v5c,v5x -0.51979 0.20507 -0.72486 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14894 0.74858 -0.59964 v5,v5c,v5x 0.14894 0.74858 -0.59964 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4907152 -3.4907152 -3.4843233 -3.4843233 -3.4813396 :EIG00006: -3.4799268 -2.5413176 -2.5385726 -2.1100254 -2.1098617 :EIG00011: -2.1090614 -2.1090609 -2.1087022 -2.1087022 -2.1086239 :EIG00016: -2.1086239 -2.1072365 -2.1072227 -1.3819009 -1.3255097 :EIG00021: -1.1456916 -1.1456916 -1.1416933 -1.1413803 -1.1413803 :EIG00026: -1.1166109 -0.4273523 -0.3424111 -0.0392589 -0.0392589 :EIG00031: -0.0337307 0.0033529 0.0699322 0.0699322 0.1104073 :EIG00036: 0.1568793 0.1957811 0.1957811 0.2384899 0.2828235 :EIG00041: 0.2828235 0.3503576 0.3762753 0.3988012 0.4224100 :EIG00046: 0.4224100 0.4448314 0.4999333 0.6153580 0.6153580 :EIG00051: 0.6699175 0.6776630 0.7193773 0.7198335 0.7794310 :EIG00056: 0.7976676 0.8168570 0.8669074 0.8669074 0.8748790 :EIG00061: 0.8779294 0.8779294 0.9236359 0.9292632 1.0158802 :EIG00066: 1.0246333 1.0246333 1.1679705 1.2417344 1.2549970 :EIG00071: 1.2549970 1.2789925 1.4460850 1.4484035 1.4513494 :EIG00076: 1.4513494 1.4624844 1.4624844 1.5029367 1.5633295 :EIG00081: 1.6046185 1.6795060 1.7254549 1.7284459 1.7284459 :EIG00086: 1.7946277 1.8118064 1.8118064 1.8269088 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181116 0.227141 2.00000000 :BAN00039: 39 0.206407 0.284374 2.00000000 :BAN00040: 40 0.227626 0.285111 2.00000000 :BAN00041: 41 0.262476 0.317118 2.00000000 :BAN00042: 42 0.284614 0.352934 2.00000000 :BAN00043: 43 0.288499 0.387927 2.00000000 :BAN00044: 44 0.291006 0.398808 2.00000000 :BAN00045: 45 0.347674 0.422895 1.91146866 :BAN00046: 46 0.347674 0.422895 1.87337961 :BAN00047: 47 0.377617 0.508991 0.11838102 :BAN00048: 48 0.377817 0.523343 0.09675692 :BAN00049: 49 0.469395 0.615358 0.00000000 :BAN00050: 50 0.469395 0.615358 0.00000000 :BAN00051: 51 0.658973 0.741119 0.00000000 :BAN00052: 52 0.675998 0.760211 0.00000000 :BAN00053: 53 0.716540 0.785670 0.00000000 Energy to separate low and high energystates: -0.11212 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89915 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49481 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059946 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3934 6.4423 6.1891 0.0280 2.1280 4.3143 0.0000 1.3083 1.2579 1.1941 2.4288 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3911 6.0631 -3.4460 0.0732 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3031 0.1665 0.3791 0.1997 6.1160 0.3308 0.0219 0.2470 :VZZ001: EFG INSIDE SPHERE 1 = 1.034273 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788675 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591410.0138 0.0104 0.5472 1.0442 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0839 -0.3476 0.0107 -0.5226 9.9573 -2.1087 0.0003 -2.3619 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1773 1.5807 0.2036 0.0565 0.3125 0.0101 0.3286 :VZZ002: EFG INSIDE SPHERE 2 = -4.391318 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892851 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5350 5.6114 -1.1424 0.0056 -0.9328 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0963 0.0965 0.0800 0.1782 0.1359 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.028889 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346659 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3601 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3412 0.0406 -1.1521 0.0117 -1.2817 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1424 5.3195 0.0075 0.0096 0.1441 0.0019 0.1042 :VZZ004: EFG INSIDE SPHERE 4 = 1.326808 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999992 :SUM : SUM OF EIGENVALUES = -107.915497758 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3109172469 = 26.1775543679 sum_i Sigma_oo(i)*n(i)/2= 81.9422253561 *n/2= 81.9498992355 :EORB -0.681917834464 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385084407 Ry :2S 001: 2S -59.310448538 Ry :2PP001: 2P* -51.012556802 Ry :2P 001: 2P -50.095142725 Ry :3S 001: 3S -5.978784468 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.104 0.000 0.000 -618.104 :1S 002: 1S -860.212063271 Ry :2S 002: 2S -108.345239598 Ry :2PP002: 2P* -96.701688367 Ry :2P 002: 2P -94.014417693 Ry :3S 002: 3S -13.102649011 Ry :3PP002: 3P* -9.191625843 Ry :3P 002: 3P -8.822589336 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.526 0.000 0.000 97.526 :1S 003: 1S -289.310604042 Ry :2S 003: 2S -29.514667288 Ry :2PP003: 2P* -23.843310481 Ry :2P 003: 2P -23.572274997 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777185655 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.975314 0.000000 14883.093848 14889.069162 :RTO002: 2 39.004275 0.000000 34991.523517 35030.527792 :RTO003: 3 61.133216 0.000000 6037.069406 6098.202622 :RTO004: 4 23.386605 0.000000 439.212991 462.599596 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8236678 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0590122 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878151 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928507 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466590 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8274331 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0587398 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878643 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928892 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467902 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005299 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001236 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001307 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001196 :DIS : CHARGE DISTANCE ( 0.0005299 for atom 1 spin 1) 0.0002259 :BIG check (qbig,qrms,qtot) 0.177D-03 0.202D-03 0.226D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95776 DISTAN 0.0001859 :CHARG: CLM CHARGE TOTAL 4.31733 DISTAN 0.0001984 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.506D+01 :INFO : Number of Memory Steps 8 Skipping 477 :INFO : Reduction 0.7519 Expected 0.4177 Next 0.9898 All 0.4308 :INFO : Bounds 0.982D-01 0.200D+00 0.101D+00 0.982D-01 :DIRM : MEMORY 8/8 RESCALE 5.056 RED 0.752 PRED 0.418 NEXT 0.990 :INFO : DMIXM and Projections 0.982D-01 0.990D+00 :DIRP : |BROYD|= 0.326D-03 |PRATT|= 0.340D-03 ANGLE= 30.5 DEGREES :DIRB : |BROYD|= 0.107D-02 |PRATT|= 0.885D-03 ANGLE= 19.1 DEGREES MSEC1 MIXING SCHEME WITH 0.098 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8274259 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0587679 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878534 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928821 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467837 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.910094 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.639 0.000 0.000 175.639 partial forces :FOR003: 3.ATOM 3.634 0.000 0.000 -3.634 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.639 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.634 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.639000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.634000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE961:961. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39250E+00 :EFG001: EFG = 1.00378 *10**21 V / m**2 V20 TOT/SRF= 0.86930 -0.02311 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50189 0.00000 0.00000 -0.50189 0.00000 0.00000 0.00000 -0.50189 0.00000 0.00000 -0.50189 0.00000 0.00000 0.00000 1.00378 0.00000 0.00000 1.00378 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17751E+00 :EFG002: EFG = -4.37760 *10**21 V / m**2 V20 TOT/SRF= -3.79111 -0.01407 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.18880 0.00000 0.00000 2.18880 0.00000 0.00000 0.00000 2.18880 0.00000 0.00000 2.18880 0.00000 0.00000 0.00000 -4.37760 0.00000 0.00000 -4.37760 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10536E+00 :EFG003: EFG = -0.04936 *10**21 V / m**2 V20 TOT/SRF= -0.04275 -0.01077 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02468 0.00000 0.00000 0.02468 0.00000 0.00000 0.00000 0.02468 0.00000 0.00000 0.02468 0.00000 0.00000 0.00000 -0.04936 0.00000 0.00000 -0.04936 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51439E+00 :EFG004: EFG = 1.30449 *10**21 V / m**2 V20 TOT/SRF= 1.12972 -0.01521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65225 0.00000 0.00000 -0.65225 0.00000 0.00000 0.00000 -0.65225 0.00000 0.00000 -0.65225 0.00000 0.00000 0.00000 1.30449 0.00000 0.00000 1.30449 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 792.786 0.000 0.000 792.786 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.868 0.000 0.000 -100.868 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4148348E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4148348E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898222E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898222E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312962E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312962E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104618E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104618E-01 :DEN : DENSITY INTEGRALS = -7306.535001 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51830 0.20502 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28701 -0.51830 -0.76872 v5,v5c,v5x -0.51983 0.20502 -0.72485 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14894 0.74859 -0.59965 v5,v5c,v5x 0.14894 0.74859 -0.59965 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4906527 -3.4906527 -3.4842607 -3.4842607 -3.4812869 :EIG00006: -3.4798741 -2.5413543 -2.5386091 -2.1100127 -2.1098490 :EIG00011: -2.1090486 -2.1090481 -2.1086887 -2.1086887 -2.1086104 :EIG00016: -2.1086104 -2.1072229 -2.1072091 -1.3819485 -1.3255592 :EIG00021: -1.1457285 -1.1457285 -1.1417272 -1.1414172 -1.1414172 :EIG00026: -1.1166464 -0.4273198 -0.3423911 -0.0393067 -0.0393067 :EIG00031: -0.0337690 0.0033058 0.0698835 0.0698835 0.1104358 :EIG00036: 0.1569223 0.1958250 0.1958250 0.2385545 0.2828633 :EIG00041: 0.2828633 0.3504049 0.3763078 0.3988672 0.4224555 :EIG00046: 0.4224555 0.4448951 0.4999383 0.6153786 0.6153786 :EIG00051: 0.6699252 0.6776507 0.7194073 0.7198192 0.7793960 :EIG00056: 0.7976430 0.8168233 0.8668913 0.8668913 0.8748611 :EIG00061: 0.8779067 0.8779067 0.9236211 0.9292838 1.0158763 :EIG00066: 1.0246417 1.0246417 1.1679762 1.2417448 1.2549992 :EIG00071: 1.2549992 1.2789672 1.4461108 1.4484226 1.4513685 :EIG00076: 1.4513685 1.4624743 1.4624743 1.5029327 1.5633470 :EIG00081: 1.6046140 1.6794965 1.7254657 1.7284486 1.7284486 :EIG00086: 1.7945894 1.8118120 1.8118120 1.8269208 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181152 0.227166 2.00000000 :BAN00039: 39 0.206448 0.284413 2.00000000 :BAN00040: 40 0.227674 0.285133 2.00000000 :BAN00041: 41 0.262517 0.317178 2.00000000 :BAN00042: 42 0.284671 0.352985 2.00000000 :BAN00043: 43 0.288551 0.387956 2.00000000 :BAN00044: 44 0.291035 0.398874 2.00000000 :BAN00045: 45 0.347726 0.422940 1.91147725 :BAN00046: 46 0.347726 0.422940 1.87333382 :BAN00047: 47 0.377673 0.509019 0.11840707 :BAN00048: 48 0.377872 0.523371 0.09678186 :BAN00049: 49 0.469449 0.615379 0.00000000 :BAN00050: 50 0.469449 0.615379 0.00000000 :BAN00051: 51 0.658954 0.741120 0.00000000 :BAN00052: 52 0.675985 0.760201 0.00000000 :BAN00053: 53 0.716558 0.785660 0.00000000 Energy to separate low and high energystates: -0.11217 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89919 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49480 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059884 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3933 6.4422 6.1892 0.0280 2.1280 4.3142 0.0000 1.3062 1.2548 1.1964 2.4318 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4460 0.0731 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3030 0.1664 0.3791 0.1997 6.1160 0.3308 0.0219 0.2471 :VZZ001: EFG INSIDE SPHERE 1 = 1.027366 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788736 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591410.0138 0.0104 0.5472 1.0442 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0840 -0.3476 0.0107 -0.5227 9.9573 -2.1087 0.0003 -2.3620 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1774 1.5807 0.2037 0.0565 0.3126 0.0101 0.3287 :VZZ002: EFG INSIDE SPHERE 2 = -4.383121 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892878 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1424 0.0056 -0.9327 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0963 0.0965 0.0800 0.1782 0.1360 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.028654 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346679 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3601 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1424 5.3196 0.0074 0.0096 0.1441 0.0019 0.1043 :VZZ004: EFG INSIDE SPHERE 4 = 1.326040 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.914420646 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3155004424 = 26.1785355728 sum_i Sigma_oo(i)*n(i)/2= 81.948362258 *n/2= 81.9469203324 :EORB -0.680806226358 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385024604 Ry :2S 001: 2S -59.310392987 Ry :2PP001: 2P* -51.012500883 Ry :2P 001: 2P -50.095086836 Ry :3S 001: 3S -5.978725659 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 617.635 0.000 0.000 -617.635 :1S 002: 1S -860.212056654 Ry :2S 002: 2S -108.345230340 Ry :2PP002: 2P* -96.701679509 Ry :2P 002: 2P -94.014408783 Ry :3S 002: 3S -13.102636252 Ry :3PP002: 3P* -9.191613047 Ry :3P 002: 3P -8.822576477 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.376 0.000 0.000 97.376 :1S 003: 1S -289.310651112 Ry :2S 003: 2S -29.514710862 Ry :2PP003: 2P* -23.843354472 Ry :2P 003: 2P -23.572318960 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777242513 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.974270 0.000000 14883.094973 14889.069243 :RTO002: 2 39.005422 0.000000 34991.524718 35030.530140 :RTO003: 3 61.133397 0.000000 6037.069627 6098.203024 :RTO004: 4 23.386635 0.000000 439.212998 462.599633 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8235753 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0589506 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878764 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928774 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3466788 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8274259 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0587679 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878534 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928821 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467837 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003087 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000906 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001163 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0001025 :DIS : CHARGE DISTANCE ( 0.0003087 for atom 1 spin 1) 0.0001545 :BIG check (qbig,qrms,qtot) 0.103D-03 0.126D-03 0.155D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95777 DISTAN 0.0001892 :CHARG: CLM CHARGE TOTAL 4.31733 DISTAN 0.0001860 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.470D+01 :INFO : Number of Memory Steps 8 Skipping 478 :INFO : Reduction 0.9784 Expected 0.9898 Next 0.5560 All 0.9482 :INFO : Bounds 0.104D+00 0.200D+00 0.180D+00 0.104D+00 :DIRM : MEMORY 8/8 RESCALE 4.696 RED 0.978 PRED 0.990 NEXT 0.556 :INFO : DMIXM and Projections 0.104D+00 0.556D+00 :DIRP : |BROYD|= 0.567D-03 |PRATT|= 0.339D-03 ANGLE= 18.5 DEGREES :DIRB : |BROYD|= 0.125D-02 |PRATT|= 0.876D-03 ANGLE= 15.6 DEGREES MSEC1 MIXING SCHEME WITH 0.104 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8274003 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0587785 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878590 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928895 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467729 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.908632 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 175.151 0.000 0.000 175.151 partial forces :FOR003: 3.ATOM 3.492 0.000 0.000 -3.492 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 175.151 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.492 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 175.151000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.492000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE962:962. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39252E+00 :EFG001: EFG = 0.99963 *10**21 V / m**2 V20 TOT/SRF= 0.86571 -0.02307 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.49982 0.00000 0.00000 -0.49982 0.00000 0.00000 0.00000 -0.49982 0.00000 0.00000 -0.49982 0.00000 0.00000 0.00000 0.99963 0.00000 0.00000 0.99963 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17753E+00 :EFG002: EFG = -4.37988 *10**21 V / m**2 V20 TOT/SRF= -3.79309 -0.01405 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.18994 0.00000 0.00000 2.18994 0.00000 0.00000 0.00000 2.18994 0.00000 0.00000 2.18994 0.00000 0.00000 0.00000 -4.37988 0.00000 0.00000 -4.37988 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10535E+00 :EFG003: EFG = -0.04754 *10**21 V / m**2 V20 TOT/SRF= -0.04117 -0.01076 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02377 0.00000 0.00000 0.02377 0.00000 0.00000 0.00000 0.02377 0.00000 0.00000 0.02377 0.00000 0.00000 0.00000 -0.04754 0.00000 0.00000 -0.04754 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51437E+00 :EFG004: EFG = 1.30479 *10**21 V / m**2 V20 TOT/SRF= 1.12998 -0.01522 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65239 0.00000 0.00000 -0.65239 0.00000 0.00000 0.00000 -0.65239 0.00000 0.00000 -0.65239 0.00000 0.00000 0.00000 1.30479 0.00000 0.00000 1.30479 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 792.559 0.000 0.000 792.559 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.690 0.000 0.000 -100.690 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4149761E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4149761E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898124E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3898124E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312881E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312881E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104698E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104698E-01 :DEN : DENSITY INTEGRALS = -7306.535891 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51827 0.20500 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28698 -0.51827 -0.76871 v5,v5c,v5x -0.51986 0.20500 -0.72485 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14894 0.74859 -0.59965 v5,v5c,v5x 0.14894 0.74859 -0.59965 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1920 E(BOTTOM)= -1.672 E(TOP)= -0.712 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4906242 -3.4906242 -3.4842323 -3.4842323 -3.4812737 :EIG00006: -3.4798609 -2.5413680 -2.5386227 -2.1099941 -2.1098304 :EIG00011: -2.1090298 -2.1090294 -2.1086707 -2.1086707 -2.1085924 :EIG00016: -2.1085924 -2.1072054 -2.1071915 -1.3819789 -1.3255921 :EIG00021: -1.1457416 -1.1457416 -1.1417409 -1.1414302 -1.1414302 :EIG00026: -1.1166621 -0.4273047 -0.3423790 -0.0393371 -0.0393371 :EIG00031: -0.0337934 0.0032763 0.0698514 0.0698514 0.1104466 :EIG00036: 0.1569390 0.1958416 0.1958416 0.2385838 0.2828802 :EIG00041: 0.2828802 0.3504178 0.3763169 0.3988961 0.4224722 :EIG00046: 0.4224722 0.4449258 0.4999406 0.6153895 0.6153895 :EIG00051: 0.6699293 0.6776466 0.7194216 0.7198133 0.7793829 :EIG00056: 0.7976345 0.8168113 0.8668842 0.8668842 0.8748538 :EIG00061: 0.8778978 0.8778978 0.9236106 0.9292900 1.0158740 :EIG00066: 1.0246458 1.0246458 1.1679762 1.2417495 1.2549995 :EIG00071: 1.2549995 1.2789540 1.4461235 1.4484320 1.4513738 :EIG00076: 1.4513738 1.4624686 1.4624686 1.5029314 1.5633516 :EIG00081: 1.6046091 1.6794931 1.7254742 1.7284494 1.7284494 :EIG00086: 1.7945699 1.8118150 1.8118150 1.8269294 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181167 0.227179 2.00000000 :BAN00039: 39 0.206464 0.284428 2.00000000 :BAN00040: 40 0.227694 0.285142 2.00000000 :BAN00041: 41 0.262536 0.317203 2.00000000 :BAN00042: 42 0.284692 0.352999 2.00000000 :BAN00043: 43 0.288569 0.387964 2.00000000 :BAN00044: 44 0.291046 0.398903 2.00000000 :BAN00045: 45 0.347743 0.422957 1.91148644 :BAN00046: 46 0.347743 0.422957 1.87331062 :BAN00047: 47 0.377693 0.509030 0.11841669 :BAN00048: 48 0.377892 0.523383 0.09678625 :BAN00049: 49 0.469470 0.615390 0.00000000 :BAN00050: 50 0.469470 0.615390 0.00000000 :BAN00051: 51 0.658948 0.741122 0.00000000 :BAN00052: 52 0.675981 0.760199 0.00000000 :BAN00053: 53 0.716567 0.785656 0.00000000 Energy to separate low and high energystates: -0.11220 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89921 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49482 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059771 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3933 6.4422 6.1891 0.0280 2.1280 4.3142 0.0000 1.3063 1.2547 1.1963 2.4318 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4459 0.0731 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3030 0.1664 0.3791 0.1997 6.1159 0.3308 0.0219 0.2471 :VZZ001: EFG INSIDE SPHERE 1 = 1.023560 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788744 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591410.0138 0.0104 0.5472 1.0442 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0840 -0.3476 0.0107 -0.5227 9.9573 -2.1087 0.0003 -2.3620 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1774 1.5807 0.2037 0.0565 0.3126 0.0101 0.3287 :VZZ002: EFG INSIDE SPHERE 2 = -4.384171 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892890 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1424 0.0056 -0.9327 0.0009 -1.1970 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0963 0.0965 0.0800 0.1782 0.1360 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.028611 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346705 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3413 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3077 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1424 5.3196 0.0074 0.0096 0.1441 0.0019 0.1043 :VZZ004: EFG INSIDE SPHERE 4 = 1.325604 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.914009631 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3155004424 = 26.1785355728 sum_i Sigma_oo(i)*n(i)/2= 81.948362258 *n/2= 81.9469203324 :EORB -0.680806226358 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385018030 Ry :2S 001: 2S -59.310375558 Ry :2PP001: 2P* -51.012484909 Ry :2P 001: 2P -50.095070729 Ry :3S 001: 3S -5.978702159 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 617.614 0.000 0.000 -617.614 :1S 002: 1S -860.212033503 Ry :2S 002: 2S -108.345207642 Ry :2PP002: 2P* -96.701656619 Ry :2P 002: 2P -94.014385921 Ry :3S 002: 3S -13.102617703 Ry :3PP002: 3P* -9.191594565 Ry :3P 002: 3P -8.822558092 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.334 0.000 0.000 97.334 :1S 003: 1S -289.310676344 Ry :2S 003: 2S -29.514731595 Ry :2PP003: 2P* -23.843375728 Ry :2P 003: 2P -23.572340184 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777290116 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.974207 0.000000 14883.098337 14889.072544 :RTO002: 2 39.005142 0.000000 34991.527869 35030.533011 :RTO003: 3 61.133476 0.000000 6037.070062 6098.203538 :RTO004: 4 23.386714 0.000000 439.213010 462.599724 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8237093 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0588366 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878847 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928894 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467053 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8274003 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0587785 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878590 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8928895 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467729 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002598 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000793 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000925 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000678 :DIS : CHARGE DISTANCE ( 0.0002598 for atom 1 spin 1) 0.0001248 :BIG check (qbig,qrms,qtot) 0.866D-04 0.104D-03 0.125D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95755 DISTAN 0.0001582 :CHARG: CLM CHARGE TOTAL 4.31733 DISTAN 0.0001581 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.441D+01 :INFO : Number of Memory Steps 8 Skipping 479 :INFO : Reduction 0.8434 Expected 0.5560 Next 0.2548 All 0.8485 :INFO : Bounds 0.122D+00 0.200D+00 0.392D+00 0.122D+00 :DIRM : MEMORY 8/8 RESCALE 4.414 RED 0.843 PRED 0.556 NEXT 0.255 :INFO : DMIXM and Projections 0.122D+00 0.255D+00 :DIRP : |BROYD|= 0.182D-02 |PRATT|= 0.314D-03 ANGLE= 13.9 DEGREES :DIRB : |BROYD|= 0.435D-02 |PRATT|= 0.868D-03 ANGLE= 11.3 DEGREES MSEC1 MIXING SCHEME WITH 0.122 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8273870 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0587732 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878795 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929123 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467415 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.908604 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.945 0.000 0.000 174.945 partial forces :FOR003: 3.ATOM 3.356 0.000 0.000 -3.356 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.945 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.356 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.945000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.356000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE963:963. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39258E+00 :EFG001: EFG = 0.97971 *10**21 V / m**2 V20 TOT/SRF= 0.84846 -0.02293 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48986 0.00000 0.00000 -0.48986 0.00000 0.00000 0.00000 -0.48986 0.00000 0.00000 -0.48986 0.00000 0.00000 0.00000 0.97971 0.00000 0.00000 0.97971 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17757E+00 :EFG002: EFG = -4.38912 *10**21 V / m**2 V20 TOT/SRF= -3.80109 -0.01401 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19456 0.00000 0.00000 2.19456 0.00000 0.00000 0.00000 2.19456 0.00000 0.00000 2.19456 0.00000 0.00000 0.00000 -4.38912 0.00000 0.00000 -4.38912 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10532E+00 :EFG003: EFG = -0.04205 *10**21 V / m**2 V20 TOT/SRF= -0.03642 -0.01075 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02102 0.00000 0.00000 0.02102 0.00000 0.00000 0.00000 0.02102 0.00000 0.00000 0.02102 0.00000 0.00000 0.00000 -0.04205 0.00000 0.00000 -0.04205 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51430E+00 :EFG004: EFG = 1.30560 *10**21 V / m**2 V20 TOT/SRF= 1.13068 -0.01524 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65280 0.00000 0.00000 -0.65280 0.00000 0.00000 0.00000 -0.65280 0.00000 0.00000 -0.65280 0.00000 0.00000 0.00000 1.30560 0.00000 0.00000 1.30560 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 792.040 0.000 0.000 792.040 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.188 0.000 0.000 -100.188 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4155687E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4155687E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897591E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897591E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312620E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312620E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104964E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104964E-01 :DEN : DENSITY INTEGRALS = -7306.535246 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51823 0.20492 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28693 -0.51823 -0.76870 v5,v5c,v5x -0.51992 0.20492 -0.72484 :VZERY:v0,v0c,v0x -0.71386 0.00000 -0.71386 v5,v5c,v5x -0.71386 0.00000 -0.71386 :VZERX:v0,v0c,v0x 0.14894 0.74862 -0.59968 v5,v5c,v5x 0.14894 0.74862 -0.59968 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4906087 -3.4906087 -3.4842170 -3.4842170 -3.4812792 :EIG00006: -3.4798664 -2.5414097 -2.5386641 -2.1099333 -2.1097696 :EIG00011: -2.1089684 -2.1089679 -2.1086109 -2.1086109 -2.1085326 :EIG00016: -2.1085326 -2.1071471 -2.1071333 -1.3820704 -1.3256907 :EIG00021: -1.1457819 -1.1457819 -1.1417818 -1.1414704 -1.1414704 :EIG00026: -1.1167089 -0.4272590 -0.3423420 -0.0394286 -0.0394286 :EIG00031: -0.0338680 0.0031876 0.0697547 0.0697547 0.1104706 :EIG00036: 0.1569633 0.1958676 0.1958676 0.2386216 0.2829146 :EIG00041: 0.2829146 0.3504209 0.3763158 0.3989192 0.4224932 :EIG00046: 0.4224932 0.4449530 0.4999417 0.6154045 0.6154045 :EIG00051: 0.6699425 0.6776285 0.7194418 0.7197952 0.7793430 :EIG00056: 0.7976081 0.8167748 0.8668612 0.8668612 0.8748318 :EIG00061: 0.8778705 0.8778705 0.9235771 0.9292995 1.0158655 :EIG00066: 1.0246549 1.0246549 1.1679689 1.2417605 1.2549982 :EIG00071: 1.2549982 1.2789138 1.4461522 1.4484626 1.4513840 :EIG00076: 1.4513840 1.4624492 1.4624492 1.5029226 1.5633618 :EIG00081: 1.6045938 1.6794806 1.7254993 1.7284504 1.7284504 :EIG00086: 1.7945105 1.8118216 1.8118216 1.8269550 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181202 0.227206 2.00000000 :BAN00039: 39 0.206490 0.284442 2.00000000 :BAN00040: 40 0.227728 0.285154 2.00000000 :BAN00041: 41 0.262568 0.317231 2.00000000 :BAN00042: 42 0.284721 0.353006 2.00000000 :BAN00043: 43 0.288586 0.387962 2.00000000 :BAN00044: 44 0.291076 0.398926 2.00000000 :BAN00045: 45 0.347754 0.422978 1.91148763 :BAN00046: 46 0.347754 0.422978 1.87328160 :BAN00047: 47 0.377707 0.509038 0.11844411 :BAN00048: 48 0.377906 0.523396 0.09678666 :BAN00049: 49 0.469487 0.615404 0.00000000 :BAN00050: 50 0.469487 0.615404 0.00000000 :BAN00051: 51 0.658930 0.741121 0.00000000 :BAN00052: 52 0.675963 0.760193 0.00000000 :BAN00053: 53 0.716594 0.785639 0.00000000 Energy to separate low and high energystates: -0.11229 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89923 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49483 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059778 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3933 6.4422 6.1891 0.0280 2.1280 4.3142 0.0000 1.3063 1.2547 1.1963 2.4318 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4459 0.0731 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3030 0.1665 0.3791 0.1997 6.1160 0.3308 0.0219 0.2471 :VZZ001: EFG INSIDE SPHERE 1 = 1.019053 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788662 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591410.0137 0.0104 0.5472 1.0442 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0840 -0.3476 0.0107 -0.5228 9.9573 -2.1086 0.0003 -2.3620 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1774 1.5807 0.2037 0.0565 0.3127 0.0101 0.3287 :VZZ002: EFG INSIDE SPHERE 2 = -4.385598 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892905 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1425 0.0056 -0.9326 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0963 0.0965 0.0800 0.1782 0.1360 0.0089 0.0650 :VZZ003: EFG INSIDE SPHERE 3 = -0.028467 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346778 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3414 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1424 5.3196 0.0073 0.0096 0.1441 0.0019 0.1042 :VZZ004: EFG INSIDE SPHERE 4 = 1.324527 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.914100235 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3155004424 = 26.1785355728 sum_i Sigma_oo(i)*n(i)/2= 81.948362258 *n/2= 81.9469203324 :EORB -0.680806226358 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385094745 Ry :2S 001: 2S -59.310420424 Ry :2PP001: 2P* -51.012534665 Ry :2P 001: 2P -50.095120029 Ry :3S 001: 3S -5.978696223 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 617.693 0.000 0.000 -617.693 :1S 002: 1S -860.211958808 Ry :2S 002: 2S -108.345133236 Ry :2PP002: 2P* -96.701581746 Ry :2P 002: 2P -94.014311121 Ry :3S 002: 3S -13.102556515 Ry :3PP002: 3P* -9.191533618 Ry :3P 002: 3P -8.822497468 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.238 0.000 0.000 97.238 :1S 003: 1S -289.310755617 Ry :2S 003: 2S -29.514796612 Ry :2PP003: 2P* -23.843442412 Ry :2P 003: 2P -23.572406761 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777435690 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.974033 0.000000 14883.110903 14889.084937 :RTO002: 2 39.004155 0.000000 34991.538987 35030.543142 :RTO003: 3 61.133691 0.000000 6037.071652 6098.205344 :RTO004: 4 23.386943 0.000000 439.213048 462.599991 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8236851 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0588440 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878019 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929047 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467776 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8273870 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0587732 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878795 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929123 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467415 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001271 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000700 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000133 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000371 :DIS : CHARGE DISTANCE ( 0.0001271 for atom 1 spin 1) 0.0000619 :BIG check (qbig,qrms,qtot) 0.424D-04 0.532D-04 0.619D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95684 DISTAN 0.0000596 :CHARG: CLM CHARGE TOTAL 4.31732 DISTAN 0.0000729 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.424D+01 :INFO : Number of Memory Steps 8 Skipping 480 :INFO : Reduction 0.4212 Expected 0.2548 Next 0.4522 All 0.4518 :INFO : Bounds 0.244D+00 0.200D+00 0.221D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 4.243 RED 0.421 PRED 0.255 NEXT 0.452 :INFO : DMIXM and Projections 0.200D+00 0.452D+00 :DIRP : |BROYD|= 0.374D-03 |PRATT|= 0.187D-03 ANGLE= 28.7 DEGREES :DIRB : |BROYD|= 0.910D-03 |PRATT|= 0.639D-03 ANGLE= 23.3 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8273808 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0587810 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878643 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929160 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467483 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.908597 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.347 0.000 0.000 174.347 partial forces :FOR003: 3.ATOM 2.950 0.000 0.000 -2.950 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.347 partial forces :FCA003: 3.ATOM 0.000 0.000 -2.950 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.347000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -2.950000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE964:964. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39258E+00 :EFG001: EFG = 0.97647 *10**21 V / m**2 V20 TOT/SRF= 0.84565 -0.02291 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48823 0.00000 0.00000 -0.48823 0.00000 0.00000 0.00000 -0.48823 0.00000 0.00000 -0.48823 0.00000 0.00000 0.00000 0.97647 0.00000 0.00000 0.97647 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17757E+00 :EFG002: EFG = -4.39139 *10**21 V / m**2 V20 TOT/SRF= -3.80306 -0.01401 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19570 0.00000 0.00000 2.19570 0.00000 0.00000 0.00000 2.19570 0.00000 0.00000 2.19570 0.00000 0.00000 0.00000 -4.39139 0.00000 0.00000 -4.39139 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10532E+00 :EFG003: EFG = -0.04112 *10**21 V / m**2 V20 TOT/SRF= -0.03561 -0.01074 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02056 0.00000 0.00000 0.02056 0.00000 0.00000 0.00000 0.02056 0.00000 0.00000 0.02056 0.00000 0.00000 0.00000 -0.04112 0.00000 0.00000 -0.04112 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51430E+00 :EFG004: EFG = 1.30553 *10**21 V / m**2 V20 TOT/SRF= 1.13062 -0.01524 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65276 0.00000 0.00000 -0.65276 0.00000 0.00000 0.00000 -0.65276 0.00000 0.00000 -0.65276 0.00000 0.00000 0.00000 1.30553 0.00000 0.00000 1.30553 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 792.177 0.000 0.000 792.177 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.317 0.000 0.000 -100.317 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4157097E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4157097E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897466E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897466E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312555E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312555E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105003E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105003E-01 :DEN : DENSITY INTEGRALS = -7306.534956 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51824 0.20493 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28693 -0.51824 -0.76869 v5,v5c,v5x -0.51991 0.20493 -0.72484 :VZERY:v0,v0c,v0x -0.71386 0.00000 -0.71386 v5,v5c,v5x -0.71386 0.00000 -0.71386 :VZERX:v0,v0c,v0x 0.14893 0.74862 -0.59969 v5,v5c,v5x 0.14893 0.74862 -0.59969 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4905988 -3.4905988 -3.4842070 -3.4842070 -3.4812713 :EIG00006: -3.4798585 -2.5414102 -2.5386647 -2.1099487 -2.1097850 :EIG00011: -2.1089837 -2.1089832 -2.1086261 -2.1086261 -2.1085478 :EIG00016: -2.1085478 -2.1071624 -2.1071486 -1.3820609 -1.3256798 :EIG00021: -1.1457823 -1.1457823 -1.1417823 -1.1414707 -1.1414707 :EIG00026: -1.1167083 -0.4272638 -0.3423475 -0.0394192 -0.0394192 :EIG00031: -0.0338601 0.0031972 0.0697653 0.0697653 0.1104697 :EIG00036: 0.1569657 0.1958692 0.1958692 0.2386292 0.2829144 :EIG00041: 0.2829144 0.3504245 0.3763182 0.3989271 0.4224965 :EIG00046: 0.4224965 0.4449628 0.4999413 0.6154045 0.6154045 :EIG00051: 0.6699411 0.6776287 0.7194435 0.7197938 0.7793428 :EIG00056: 0.7976085 0.8167740 0.8668610 0.8668610 0.8748306 :EIG00061: 0.8778696 0.8778696 0.9235773 0.9292992 1.0158637 :EIG00066: 1.0246538 1.0246538 1.1679688 1.2417579 1.2549966 :EIG00071: 1.2549966 1.2789125 1.4461508 1.4484586 1.4513835 :EIG00076: 1.4513835 1.4624493 1.4624493 1.5029211 1.5633608 :EIG00081: 1.6045940 1.6794798 1.7255014 1.7284489 1.7284489 :EIG00086: 1.7945142 1.8118200 1.8118200 1.8269559 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181200 0.227204 2.00000000 :BAN00039: 39 0.206491 0.284445 2.00000000 :BAN00040: 40 0.227730 0.285155 2.00000000 :BAN00041: 41 0.262569 0.317238 2.00000000 :BAN00042: 42 0.284725 0.353011 2.00000000 :BAN00043: 43 0.288591 0.387964 2.00000000 :BAN00044: 44 0.291074 0.398934 2.00000000 :BAN00045: 45 0.347759 0.422981 1.91149063 :BAN00046: 46 0.347759 0.422981 1.87327032 :BAN00047: 47 0.377714 0.509039 0.11844607 :BAN00048: 48 0.377913 0.523397 0.09679298 :BAN00049: 49 0.469494 0.615405 0.00000000 :BAN00050: 50 0.469494 0.615405 0.00000000 :BAN00051: 51 0.658929 0.741122 0.00000000 :BAN00052: 52 0.675962 0.760193 0.00000000 :BAN00053: 53 0.716593 0.785639 0.00000000 Energy to separate low and high energystates: -0.11228 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89924 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49484 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059704 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3933 6.4422 6.1890 0.0280 2.1280 4.3142 0.0000 1.3063 1.2546 1.1963 2.4318 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4459 0.0731 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3030 0.1665 0.3791 0.1997 6.1159 0.3309 0.0219 0.2471 :VZZ001: EFG INSIDE SPHERE 1 = 1.018825 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788694 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591410.0137 0.0104 0.5472 1.0442 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0840 -0.3476 0.0107 -0.5228 9.9573 -2.1087 0.0003 -2.3621 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0870 0.1774 1.5807 0.2037 0.0565 0.3127 0.0101 0.3287 :VZZ002: EFG INSIDE SPHERE 2 = -4.386073 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892911 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1425 0.0056 -0.9326 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0963 0.0965 0.0800 0.1782 0.1360 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.028444 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346768 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7760 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3414 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1424 5.3196 0.0073 0.0096 0.1441 0.0019 0.1042 :VZZ004: EFG INSIDE SPHERE 4 = 1.324568 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.914104339 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3155004424 = 26.1785355728 sum_i Sigma_oo(i)*n(i)/2= 81.948362258 *n/2= 81.9469203324 :EORB -0.680806226358 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385073243 Ry :2S 001: 2S -59.310401256 Ry :2PP001: 2P* -51.012515116 Ry :2P 001: 2P -50.095100514 Ry :3S 001: 3S -5.978686449 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 617.838 0.000 0.000 -617.838 :1S 002: 1S -860.211983132 Ry :2S 002: 2S -108.345154499 Ry :2PP002: 2P* -96.701603489 Ry :2P 002: 2P -94.014332802 Ry :3S 002: 3S -13.102572450 Ry :3PP002: 3P* -9.191549484 Ry :3P 002: 3P -8.822513230 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.343 0.000 0.000 97.343 :1S 003: 1S -289.310760725 Ry :2S 003: 2S -29.514800276 Ry :2PP003: 2P* -23.843446250 Ry :2P 003: 2P -23.572410588 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777417374 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.974019 0.000000 14883.112964 14889.086983 :RTO002: 2 39.004321 0.000000 34991.541421 35030.545742 :RTO003: 3 61.133729 0.000000 6037.071948 6098.205677 :RTO004: 4 23.386903 0.000000 439.213035 462.599938 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8237747 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0587704 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878349 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929106 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467675 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8273808 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0587810 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878643 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929160 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467483 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000688 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000281 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000056 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000166 :DIS : CHARGE DISTANCE ( 0.0000688 for atom 1 spin 1) 0.0000298 :BIG check (qbig,qrms,qtot) 0.229D-04 0.270D-04 0.298D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95669 DISTAN 0.0000383 :CHARG: CLM CHARGE TOTAL 4.31732 DISTAN 0.0000491 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.410D+01 :INFO : Number of Memory Steps 8 Skipping 481 :INFO : Reduction 0.6582 Expected 0.4522 Next 0.2997 All 0.6711 :INFO : Bounds 0.298D+00 0.200D+00 0.334D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 4.102 RED 0.658 PRED 0.452 NEXT 0.300 :INFO : DMIXM and Projections 0.200D+00 0.300D+00 :DIRP : |BROYD|= 0.340D-03 |PRATT|= 0.116D-03 ANGLE= 23.3 DEGREES :DIRB : |BROYD|= 0.935D-03 |PRATT|= 0.428D-03 ANGLE= 15.3 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8274047 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0587774 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878466 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929164 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467572 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.908579 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.339 0.000 0.000 174.339 partial forces :FOR003: 3.ATOM 2.974 0.000 0.000 -2.974 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.339 partial forces :FCA003: 3.ATOM 0.000 0.000 -2.974 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.339000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -2.974000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE965:965. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39258E+00 :EFG001: EFG = 0.97363 *10**21 V / m**2 V20 TOT/SRF= 0.84319 -0.02289 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48682 0.00000 0.00000 -0.48682 0.00000 0.00000 0.00000 -0.48682 0.00000 0.00000 -0.48682 0.00000 0.00000 0.00000 0.97363 0.00000 0.00000 0.97363 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17756E+00 :EFG002: EFG = -4.39387 *10**21 V / m**2 V20 TOT/SRF= -3.80520 -0.01401 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19694 0.00000 0.00000 2.19694 0.00000 0.00000 0.00000 2.19694 0.00000 0.00000 2.19694 0.00000 0.00000 0.00000 -4.39387 0.00000 0.00000 -4.39387 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10533E+00 :EFG003: EFG = -0.04095 *10**21 V / m**2 V20 TOT/SRF= -0.03546 -0.01075 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02047 0.00000 0.00000 0.02047 0.00000 0.00000 0.00000 0.02047 0.00000 0.00000 0.02047 0.00000 0.00000 0.00000 -0.04095 0.00000 0.00000 -0.04095 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51431E+00 :EFG004: EFG = 1.30527 *10**21 V / m**2 V20 TOT/SRF= 1.13040 -0.01523 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65264 0.00000 0.00000 -0.65264 0.00000 0.00000 0.00000 -0.65264 0.00000 0.00000 -0.65264 0.00000 0.00000 0.00000 1.30527 0.00000 0.00000 1.30527 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 792.380 0.000 0.000 792.380 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.477 0.000 0.000 -100.477 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4158856E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4158856E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897260E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897260E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312515E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312515E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105018E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105018E-01 :DEN : DENSITY INTEGRALS = -7306.534233 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51825 0.20494 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28694 -0.51825 -0.76869 v5,v5c,v5x -0.51989 0.20494 -0.72483 :VZERY:v0,v0c,v0x -0.71386 0.00000 -0.71386 v5,v5c,v5x -0.71386 0.00000 -0.71386 :VZERX:v0,v0c,v0x 0.14893 0.74862 -0.59969 v5,v5c,v5x 0.14893 0.74862 -0.59969 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4906048 -3.4906048 -3.4842131 -3.4842131 -3.4812677 :EIG00006: -3.4798549 -2.5414095 -2.5386641 -2.1099664 -2.1098027 :EIG00011: -2.1090013 -2.1090008 -2.1086430 -2.1086430 -2.1085647 :EIG00016: -2.1085647 -2.1071792 -2.1071654 -1.3820479 -1.3256652 :EIG00021: -1.1457817 -1.1457817 -1.1417808 -1.1414703 -1.1414703 :EIG00026: -1.1167055 -0.4272703 -0.3423546 -0.0394061 -0.0394061 :EIG00031: -0.0338498 0.0032098 0.0697794 0.0697794 0.1104667 :EIG00036: 0.1569614 0.1958661 0.1958661 0.2386241 0.2829100 :EIG00041: 0.2829100 0.3504235 0.3763170 0.3989193 0.4224945 :EIG00046: 0.4224945 0.4449567 0.4999397 0.6154006 0.6154006 :EIG00051: 0.6699393 0.6776281 0.7194390 0.7197927 0.7793435 :EIG00056: 0.7976095 0.8167740 0.8668614 0.8668614 0.8748304 :EIG00061: 0.8778697 0.8778697 0.9235791 0.9292976 1.0158623 :EIG00066: 1.0246515 1.0246515 1.1679676 1.2417547 1.2549947 :EIG00071: 1.2549947 1.2789130 1.4461466 1.4484543 1.4513825 :EIG00076: 1.4513825 1.4624498 1.4624498 1.5029186 1.5633594 :EIG00081: 1.6045953 1.6794789 1.7255015 1.7284475 1.7284475 :EIG00086: 1.7945207 1.8118173 1.8118173 1.8269555 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181195 0.227198 2.00000000 :BAN00039: 39 0.206488 0.284444 2.00000000 :BAN00040: 40 0.227726 0.285152 2.00000000 :BAN00041: 41 0.262563 0.317234 2.00000000 :BAN00042: 42 0.284723 0.353010 2.00000000 :BAN00043: 43 0.288589 0.387963 2.00000000 :BAN00044: 44 0.291071 0.398927 2.00000000 :BAN00045: 45 0.347758 0.422979 1.91148438 :BAN00046: 46 0.347758 0.422979 1.87326839 :BAN00047: 47 0.377714 0.509036 0.11844643 :BAN00048: 48 0.377913 0.523393 0.09680080 :BAN00049: 49 0.469490 0.615401 0.00000000 :BAN00050: 50 0.469490 0.615401 0.00000000 :BAN00051: 51 0.658927 0.741122 0.00000000 :BAN00052: 52 0.675962 0.760193 0.00000000 :BAN00053: 53 0.716590 0.785639 0.00000000 Energy to separate low and high energystates: -0.11227 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89923 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49484 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059693 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3933 6.4422 6.1890 0.0280 2.1280 4.3142 0.0000 1.3063 1.2547 1.1963 2.4317 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4459 0.0731 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3030 0.1665 0.3791 0.1997 6.1159 0.3309 0.0219 0.2471 :VZZ001: EFG INSIDE SPHERE 1 = 1.021921 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788713 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591410.0137 0.0104 0.5472 1.0442 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0840 -0.3476 0.0107 -0.5228 9.9573 -2.1087 0.0003 -2.3621 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1774 1.5807 0.2037 0.0565 0.3127 0.0101 0.3287 :VZZ002: EFG INSIDE SPHERE 2 = -4.386036 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892913 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1425 0.0056 -0.9327 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0963 0.0965 0.0800 0.1782 0.1360 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.028462 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346754 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5842 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3414 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1424 5.3196 0.0073 0.0096 0.1441 0.0019 0.1042 :VZZ004: EFG INSIDE SPHERE 4 = 1.324729 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.914370903 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3155004424 = 26.1785355728 sum_i Sigma_oo(i)*n(i)/2= 81.948362258 *n/2= 81.9469203324 :EORB -0.680806226358 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385053498 Ry :2S 001: 2S -59.310392846 Ry :2PP001: 2P* -51.012505228 Ry :2P 001: 2P -50.095090757 Ry :3S 001: 3S -5.978689291 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.002 0.000 0.000 -618.002 :1S 002: 1S -860.212009058 Ry :2S 002: 2S -108.345177338 Ry :2PP002: 2P* -96.701626816 Ry :2P 002: 2P -94.014356065 Ry :3S 002: 3S -13.102590264 Ry :3PP002: 3P* -9.191567236 Ry :3P 002: 3P -8.822530887 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.443 0.000 0.000 97.443 :1S 003: 1S -289.310760406 Ry :2S 003: 2S -29.514800431 Ry :2PP003: 2P* -23.843446361 Ry :2P 003: 2P -23.572410701 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777395913 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.974001 0.000000 14883.114510 14889.088510 :RTO002: 2 39.004524 0.000000 34991.543289 35030.547813 :RTO003: 3 61.133747 0.000000 6037.072184 6098.205931 :RTO004: 4 23.386858 0.000000 439.213025 462.599883 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8237827 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0587593 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878539 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929125 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467538 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8274047 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0587774 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878466 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929164 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467572 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000281 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000058 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000081 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000103 :DIS : CHARGE DISTANCE ( 0.0000281 for atom 1 spin 1) 0.0000131 :BIG check (qbig,qrms,qtot) 0.938D-05 0.112D-04 0.131D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95661 DISTAN 0.0000191 :CHARG: CLM CHARGE TOTAL 4.31732 DISTAN 0.0000276 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.400D+01 :INFO : Number of Memory Steps 8 Skipping 482 :INFO : Reduction 0.5311 Expected 0.2997 Next 0.2104 All 0.5581 :INFO : Bounds 0.358D+00 0.200D+00 0.475D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 4.002 RED 0.531 PRED 0.300 NEXT 0.210 :INFO : DMIXM and Projections 0.200D+00 0.210D+00 :DIRP : |BROYD|= 0.143D-03 |PRATT|= 0.563D-04 ANGLE= 23.5 DEGREES :DIRB : |BROYD|= 0.422D-03 |PRATT|= 0.238D-03 ANGLE= 22.6 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8274303 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0587681 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878460 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929138 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467569 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.908576 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.378 0.000 0.000 174.378 partial forces :FOR003: 3.ATOM 3.034 0.000 0.000 -3.034 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.378 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.034 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.378000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.034000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces ------- CaFeAsF.scf0 -------- --------- :ITE966:966. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39259E+00 :EFG001: EFG = 0.97561 *10**21 V / m**2 V20 TOT/SRF= 0.84490 -0.02289 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48780 0.00000 0.00000 -0.48780 0.00000 0.00000 0.00000 -0.48780 0.00000 0.00000 -0.48780 0.00000 0.00000 0.00000 0.97561 0.00000 0.00000 0.97561 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17756E+00 :EFG002: EFG = -4.39436 *10**21 V / m**2 V20 TOT/SRF= -3.80563 -0.01402 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19718 0.00000 0.00000 2.19718 0.00000 0.00000 0.00000 2.19718 0.00000 0.00000 2.19718 0.00000 0.00000 0.00000 -4.39436 0.00000 0.00000 -4.39436 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10532E+00 :EFG003: EFG = -0.04158 *10**21 V / m**2 V20 TOT/SRF= -0.03601 -0.01076 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02079 0.00000 0.00000 0.02079 0.00000 0.00000 0.00000 0.02079 0.00000 0.00000 0.02079 0.00000 0.00000 0.00000 -0.04158 0.00000 0.00000 -0.04158 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51431E+00 :EFG004: EFG = 1.30510 *10**21 V / m**2 V20 TOT/SRF= 1.13025 -0.01523 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65255 0.00000 0.00000 -0.65255 0.00000 0.00000 0.00000 -0.65255 0.00000 0.00000 -0.65255 0.00000 0.00000 0.00000 1.30510 0.00000 0.00000 1.30510 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 792.438 0.000 0.000 792.438 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.458 0.000 0.000 -100.458 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4159581E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4159581E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897145E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897145E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312531E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312531E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105000E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1105000E-01 :DEN : DENSITY INTEGRALS = -7306.534509 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51826 0.20494 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28694 -0.51826 -0.76868 v5,v5c,v5x -0.51989 0.20494 -0.72484 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14894 0.74862 -0.59969 v5,v5c,v5x 0.14894 0.74862 -0.59969 ------- CaFeAsF.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe1 :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4925 E(BOTTOM)= -3.530 E(TOP)= -3.455 LOCAL ORBITAL :E2_0001: E( 2)= 0.3125 E(BOTTOM)= 0.065 E(TOP)= 0.560 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1 :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1230 E(BOTTOM)= -2.184 E(TOP)= -2.062 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.7600 E(BOTTOM)= -1.246 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca1 :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.5970 E(BOTTOM)= -2.924 E(TOP)= -2.270 LOCAL ORBITAL :E1_0003: E( 1)= -1.1930 E(BOTTOM)= -1.672 E(TOP)= -0.714 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM F 1 :e__0004: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -1.3920 E(BOTTOM)= -1.650 E(TOP)= -1.134 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= 0.3000 APW+lo K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 879LOs: 80 RKM= 7.95 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4906085 -3.4906085 -3.4842168 -3.4842168 -3.4812664 :EIG00006: -3.4798536 -2.5414101 -2.5386646 -2.1099641 -2.1098004 :EIG00011: -2.1089990 -2.1089986 -2.1086403 -2.1086403 -2.1085620 :EIG00016: -2.1085620 -2.1071763 -2.1071624 -1.3820502 -1.3256679 :EIG00021: -1.1457827 -1.1457827 -1.1417807 -1.1414712 -1.1414712 :EIG00026: -1.1167056 -0.4272695 -0.3423541 -0.0394083 -0.0394083 :EIG00031: -0.0338520 0.0032072 0.0697768 0.0697768 0.1104674 :EIG00036: 0.1569601 0.1958663 0.1958663 0.2386217 0.2829103 :EIG00041: 0.2829103 0.3504238 0.3763173 0.3989152 0.4224948 :EIG00046: 0.4224948 0.4449534 0.4999397 0.6154005 0.6154005 :EIG00051: 0.6699396 0.6776272 0.7194375 0.7197920 0.7793428 :EIG00056: 0.7976092 0.8167732 0.8668613 0.8668613 0.8748307 :EIG00061: 0.8778695 0.8778695 0.9235792 0.9292981 1.0158623 :EIG00066: 1.0246515 1.0246515 1.1679673 1.2417556 1.2549950 :EIG00071: 1.2549950 1.2789128 1.4461474 1.4484557 1.4513836 :EIG00076: 1.4513836 1.4624496 1.4624496 1.5029181 1.5633599 :EIG00081: 1.6045955 1.6794784 1.7255008 1.7284480 1.7284480 :EIG00086: 1.7945206 1.8118173 1.8118173 1.8269552 ******************************************************** :KPT : NUMBER OF K-POINTS: 840 ------- CaFeAsF.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00038: 38 0.181195 0.227198 2.00000000 :BAN00039: 39 0.206488 0.284444 2.00000000 :BAN00040: 40 0.227725 0.285152 2.00000000 :BAN00041: 41 0.262563 0.317232 2.00000000 :BAN00042: 42 0.284722 0.353010 2.00000000 :BAN00043: 43 0.288588 0.387963 2.00000000 :BAN00044: 44 0.291072 0.398922 2.00000000 :BAN00045: 45 0.347757 0.422980 1.91148027 :BAN00046: 46 0.347757 0.422980 1.87326903 :BAN00047: 47 0.377713 0.509035 0.11844719 :BAN00048: 48 0.377912 0.523393 0.09680351 :BAN00049: 49 0.469489 0.615400 0.00000000 :BAN00050: 50 0.469489 0.615400 0.00000000 :BAN00051: 51 0.658927 0.741122 0.00000000 :BAN00052: 52 0.675961 0.760192 0.00000000 :BAN00053: 53 0.716590 0.785639 0.00000000 Energy to separate low and high energystates: -0.11227 :NLDA : NUMBER OF ELECTRONS = 92.000 :FLDA : F E R M I - ENERGY = 0.89923 :POS001: AT.NR. -1 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS004: AT.NR. -4 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 92.000 :FER : F E R M I - ENERGY = 0.49483 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.059704 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3933 6.4422 6.1890 0.0280 2.1280 4.3142 0.0000 1.3063 1.2547 1.1963 2.4317 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0903 -0.3910 6.0631 -3.4459 0.0731 -0.3787 0.0061 -0.6139 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3030 0.1665 0.3791 0.1997 6.1159 0.3308 0.0219 0.2471 :VZZ001: EFG INSIDE SPHERE 1 = 1.023410 UP TO R = 2.38000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.788710 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.1709 1.591410.0137 0.0104 0.5472 1.0442 0.0000 2.0029 2.0048 2.0027 4.0033 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.0840 -0.3476 0.0107 -0.5228 9.9573 -2.1087 0.0003 -2.3621 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0869 0.1774 1.5807 0.2037 0.0565 0.3127 0.0101 0.3287 :VZZ002: EFG INSIDE SPHERE 2 = -4.385832 UP TO R = 2.11000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 7.892912 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 1.9890 5.7079 0.1838 0.0098 1.9025 3.8054 0.0000 0.0234 0.0321 0.0358 0.0925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 1.9518 -2.5351 5.6114 -1.1425 0.0056 -0.9327 0.0009 -1.1971 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0371 0.0963 0.0965 0.0800 0.1782 0.1360 0.0089 0.0651 :VZZ003: EFG INSIDE SPHERE 3 = -0.028502 UP TO R = 2.19000 :CHA004: TOTAL CHARGE INSIDE SPHERE 4 = 7.346757 :PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 1.9555 5.3602 0.0213 0.0067 1.7759 3.5843 0.0000 0.0029 0.0050 0.0033 0.0101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 1.9460 -1.3414 0.0406 -1.1520 0.0117 -1.2817 0.0048 -1.3078 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0095 0.1424 5.3196 0.0073 0.0096 0.1441 0.0019 0.1042 :VZZ004: EFG INSIDE SPHERE 4 = 1.324756 UP TO R = 2.19000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 91.999991 :SUM : SUM OF EIGENVALUES = -107.914400171 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.3155004424 = 26.1785355728 sum_i Sigma_oo(i)*n(i)/2= 81.948362258 *n/2= 81.9469203324 :EORB -0.680806226358 ------- CaFeAsF.scfc -------- 1.ATOM Fe1 5 CORE STATES :1S 001: 1S -513.385038308 Ry :2S 001: 2S -59.310387358 Ry :2PP001: 2P* -51.012498470 Ry :2P 001: 2P -50.095084112 Ry :3S 001: 3S -5.978691442 Ry 2.ATOM As1 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 618.028 0.000 0.000 -618.028 :1S 002: 1S -860.212003716 Ry :2S 002: 2S -108.345172529 Ry :2PP002: 2P* -96.701621904 Ry :2P 002: 2P -94.014351167 Ry :3S 002: 3S -13.102587481 Ry :3PP002: 3P* -9.191564487 Ry :3P 002: 3P -8.822528186 Ry 3.ATOM Ca1 4 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 97.411 0.000 0.000 97.411 :1S 003: 1S -289.310757390 Ry :2S 003: 2S -29.514799088 Ry :2PP003: 2P* -23.843444827 Ry :2P 003: 2P -23.572409180 Ry 4.ATOM F 1 1 CORE STATES :1S 004: 1S -47.777403531 Ry ------- CaFeAsF.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.973989 0.000000 14883.114292 14889.088281 :RTO002: 2 39.004510 0.000000 34991.543064 35030.547574 :RTO003: 3 61.133739 0.000000 6037.072172 6098.205911 :RTO004: 4 23.386877 0.000000 439.213031 462.599908 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 9.8237630 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0587706 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878499 :NTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929117 :NTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467570 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 176.00000 175.99634 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 9.8274303 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.0587681 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878460 :OTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929138 :OTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467569 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000180 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000039 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000032 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000009 :DIS : CHARGE DISTANCE ( 0.0000180 for atom 1 spin 1) 0.0000065 :BIG check (qbig,qrms,qtot) 0.599D-05 0.661D-05 0.649D-05 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 17.95665 DISTAN 0.0000110 :CHARG: CLM CHARGE TOTAL 4.31732 DISTAN 0.0000189 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.394D+01 :INFO : Number of Memory Steps 8 Skipping 483 :INFO : Reduction 0.6328 Expected 0.2104 Next 0.1561 All 0.6803 :INFO : Bounds 0.294D+00 0.200D+00 0.641D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.942 RED 0.633 PRED 0.210 NEXT 0.156 :INFO : DMIXM and Projections 0.200D+00 0.156D+00 :DIRP : |BROYD|= 0.507D-04 |PRATT|= 0.319D-04 ANGLE= 29.0 DEGREES :DIRB : |BROYD|= 0.184D-03 |PRATT|= 0.162D-03 ANGLE= 19.1 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 9.8274354 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.0587651 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7878473 :CTO003: TOTAL CHARGE IN SPHERE 3 = 17.8929129 :CTO004: TOTAL CHARGE IN SPHERE 4 = 9.3467570 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 176.00000 176.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17257.908579 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 174.410 0.000 0.000 174.410 partial forces :FOR003: 3.ATOM 3.047 0.000 0.000 -3.047 partial forces :FOR004: 4.ATOM 0.000 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 174.410 partial forces :FCA003: 3.ATOM 0.000 0.000 -3.047 partial forces :FCA004: 4.ATOM 0.000 0.000 0.000 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 174.410000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -3.047000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 0.000000000 partial forces